Search results for: kinetic facades

Authors: R. Pravin Kumar, L. Roopa

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Enzymes are molecular machines used in various industries such as pharmaceuticals, cosmetics, food and animal feed, paper and leather processing, biofuel, and etc. Nevertheless, this has been possible only by the breath-taking efforts of the chemists and biologists to evolve/engineer these mysterious biomolecules to work the needful. Main agenda of this enzyme engineering project is to derive screening and selection tools to obtain focused libraries of enzyme variants with desired qualities. The methodologies for this research include the well-established directed evolution, rational redesign and relatively less established yet much faster and accurate insilico methods. This concept was initiated as a Receptor Rependent-4Dimensional Quantitative Structure Activity Relationship (RD-4D-QSAR) to predict kinetic properties of enzymes and extended here to study transaminase by a 7D QSAR approach. Induced-fit scenarios were explored using Quantum Mechanics/Molecular Mechanics (QM/MM) simulations which were then placed in a grid that stores interactions energies derived from QM parameters (QMgrid). In this study, the mutated enzymes were immersed completely inside the QMgrid and this was combined with solvation models to predict descriptors. After statistical screening of descriptors, QSAR models showed > 90% specificity and > 85% sensitivity towards the experimental activity. Mapping descriptors on the enzyme structure revealed hotspots important to enhance the enantioselectivity of the enzyme.

Keywords: QMgrid, QM/MM simulations, RD-4D-QSAR, transaminase

Procedia PDF Downloads 137

Authors: J. Carlos Frutos Dordelly, M. Coillot, M. El Mankibi, R. Enríquez Miranda, M. José Jimenez, J. Arce Landa

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Natural ventilation systems have increasingly been the subject of research due to rising energetic consumption within the building sector and increased environmental awareness. In the last two decades, the mounting concern of greenhouse gas emissions and the need for an efficient passive ventilation system have driven the development of new alternative passive technologies such as ventilated facades, trombe walls or solar chimneys. The objective of the study is the assessment of PCM panels in an in situ solar chimney for the establishment of a numerical model. The PCM integrated solar chimney shows slight performance improvement in terms of mass flow rate and external temperature and outlet temperature difference. An increase of 11.3659 m³/h can be observed during low wind speed periods. Additionally, the surface temperature across the chimney goes beyond 45 °C and allows the activation of PCM panels.

Keywords: energy storage, natural ventilation, phase changing materials, solar chimney, solar energy

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Authors: Jignasha Derasari, Patel Krishna M, Modi Jignasa G.

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Chemical stability of pharmaceutical molecules is a matter of great concern as it affects the safety and efficacy of the drug product.Stability testing data provides the basis to understand how the quality of a drug substance and drug product changes with time under the influence of various environmental factors. Besides this, it also helps in selecting proper formulation and package as well as providing proper storage conditions and shelf life, which is essential for regulatory documentation. The ICH guideline states that stress testing is intended to identify the likely degradation products which further help in determination of the intrinsic stability of the molecule and establishing degradation pathways, and to validate the stability indicating procedures. A simple, accurate and precise stability indicating RP- HPLC method was developed and validated for simultaneous estimation of Amiloride Hydrochloride and Furosemide in tablet dosage form. Separation was achieved on an Phenomenexluna ODS C18 (250 mm × 4.6 mm i.d., 5 µm particle size) by using a mobile phase consisting of Ortho phosphoric acid: Acetonitrile (50:50 %v/v) at a flow rate of 1.0 ml/min (pH 3.5 adjusted with 0.1 % TEA in Water) isocratic pump mode, Injection volume 20 µl and wavelength of detection was kept at 283 nm. Retention time for Amiloride Hydrochloride and Furosemide was 1.810 min and 4.269 min respectively. Linearity of the proposed method was obtained in the range of 40-60 µg/ml and 320-480 µg/ml and Correlation coefficient was 0.999 and 0.998 for Amiloride hydrochloride and Furosemide, respectively. Forced degradation study was carried out on combined dosage form with various stress conditions like hydrolysis (acid and base hydrolysis), oxidative and thermal conditions as per ICH guideline Q2 (R1). The RP- HPLC method has shown an adequate separation for Amiloride hydrochloride and Furosemide from its degradation products. Proposed method was validated as per ICH guidelines for specificity, linearity, accuracy; precision and robustness for estimation of Amiloride hydrochloride and Furosemide in commercially available tablet dosage form and results were found to be satisfactory and significant. The developed and validated stability indicating RP-HPLC method can be used successfully for marketed formulations. Forced degradation studies help in generating degradants in much shorter span of time, mostly a few weeks can be used to develop the stability indicating method which can be applied later for the analysis of samples generated from accelerated and long term stability studies. Further, kinetic study was also performed for different forced degradation parameters of the same combination, which help in determining order of reaction.

Keywords: amiloride hydrochloride, furosemide, kinetic study, stability indicating RP-HPLC method validation

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Authors: K. G. R. M. Jayathilake, S. Rudra

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Wood degradation in hot compressed water is modeled with a Computational Fluid Dynamics (CFD) code using cellulose, xylan, and lignin as model compounds. Model compounds are reacted under catalyst-free conditions in a temperature range from 250 to 370 °C. Using a simplified reaction scheme where water soluble products, methanol soluble products, char like compounds and gas are generated through intermediates with each model compound. A modified multistage shrinking core model is developed to simulate particle degradation. In the modified shrinking core model, each model compound is hydrolyzed in separate stages. Cellulose is decomposed to glucose/oligomers before producing degradation products. Xylan is decomposed through xylose and then to degradation products where lignin is decomposed into soluble products before producing the total guaiacol, organic carbon (TOC) and then char and gas. Hydrolysis of each model compound is used as the main reaction of the process. Diffusion of water monomers to the particle surface to initiate hydrolysis and dissolution of the products in water is given importance during the modeling process. In the developed model the temperature variation depends on the Arrhenius relationship. Kinetic parameters from the literature are used for the mathematical model. Meanwhile, limited initial fast reaction kinetic data limit the development of more accurate CFD models. Liquefaction results of the CFD model are analyzed and validated using the experimental data available in the literature where it shows reasonable agreement.

Keywords: computational fluid dynamics, liquefaction, shrinking-core, wood

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Authors: Aina Barcelona, Carolyn Oldham, Jordi Colomer, Teresa Serra

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The loss of seagrass meadows worldwide is being tackled by formulating coastal restoration strategies. Seagrass loss results in a network of vegetated patches which are barely interconnected, and consequently, the ecological services they provide may be highly compromised. Hence, there is a need to optimize coastal management efforts in order to implement successful restoration strategies, not only through modifying the architecture of the canopies but also by gathering together information on the hydrodynamic conditions of the seabeds. To obtain information on the hydrodynamics within the patches of vegetation, this study deals with the scale analysis of the minimum lengths of patch management strategies that can be effectively used on. To this aim, a set of laboratory experiments were conducted in a laboratory flume where the plant densities, patch lengths, and hydrodynamic conditions were varied to discern the vegetated patch lengths that can provide optimal ecosystem services for canopy development. Two possible patch behaviours based on the turbulent kinetic energy (TKE) production were determined: one where plants do not interact with the flow and the other where plants interact with waves and produce TKE. Furthermore, this study determines the minimum patch lengths that can provide successful management restoration. A canopy will produce TKE, depending on its density, the length of the vegetated patch, and the wave velocities. Therefore, a vegetated patch will produce plant-wave interaction under high wave velocities when it presents large lengths and high canopy densities.

Keywords: seagrass, minimum patch size, turbulent kinetic energy, oscillatory flow

Procedia PDF Downloads 197

Authors: Masood Otarod, Ronald M. Supkowski

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This abstract discusses a method that reduces the general dispersion model in cylindrical coordinates to a second order linear ordinary differential equation with constant coefficients so that it can be utilized to conduct kinetic studies in packed bed tubular catalytic reactors at a broad range of Reynolds numbers. The model was tested by 13CO isotope transient tracing of the CO adsorption of Boudouard reaction in a differential reactor at an average Reynolds number of 0.2 over Pd-Al2O3 catalyst. Detailed experimental results have provided evidence for the validity of the theoretical framing of the model and the estimated parameters are consistent with the literature. The solution of the general dispersion model requires the knowledge of the radial distribution of axial velocity. This is not always known. Hence, up until now, the implementation of the dispersion model has been largely restricted to the plug-flow regime. But, ideal plug-flow is impossible to achieve and flow regimes approximating plug-flow leave much room for debate as to the validity of the results. The reduction of the general dispersion model transpires as a result of the application of a factorization theorem. Factorization theorem is derived from the observation that a cross section of a catalytic bed consists of a solid phase across which the reaction takes place and a void or porous phase across which no significant measure of reaction occurs. The disparity in flow and the heterogeneity of the catalytic bed cause the concentration of reacting compounds to fluctuate radially. These variabilities signify the existence of radial positions at which the radial gradient of concentration is zero. Succinctly, factorization theorem states that a concentration function of axial and radial coordinates in a catalytic bed is factorable as the product of the mean radial cup-mixing function and a contingent dimensionless function. The concentration of adsorbed compounds are also factorable since they are piecewise continuous functions and suffer the same variability but in the reverse order of the concentration of mobile phase compounds. Factorability is a property of packed beds which transforms the general dispersion model to an equation in terms of the measurable mean radial cup-mixing concentration of the mobile phase compounds and mean cross-sectional concentration of adsorbed species. The reduced model does not require the knowledge of the radial distribution of the axial velocity. Instead, it is characterized by new transport parameters so denoted by Ωc, Ωa, Ωc, and which are respectively denominated convection coefficient cofactor, axial dispersion coefficient cofactor, and radial dispersion coefficient cofactor. These cofactors adjust the dispersion equation as compensation for the unavailability of the radial distribution of the axial velocity. Together with the rest of the kinetic parameters they can be determined from experimental data via an optimization procedure. Our data showed that the estimated parameters Ωc, Ωa Ωr, are monotonically correlated with the Reynolds number. This is expected to be the case based on the theoretical construct of the model. Computer generated simulations of methanation reaction on nickel provide additional support for the utility of the newly conceptualized dispersion model.

Keywords: factorization, general dispersion model, isotope transient kinetic, partial differential equations

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Authors: Fatima Zahra Mahjoubi, Abderrahim Khalidi, Mohamed Abdennouri, Omar Cherkaoui, Noureddine Barka

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Industrial effluents are one of the major causes of environmental pollution, especially effluents discharged from various dyestuff manufactures, plastic, and paper making industries. These effluents can give rise to certain hazards and environmental problems for their highly colored suspended organic solid. Dye effluents are not only aesthetic pollutants, but coloration of water by the dyes may affect photochemical activities in aquatic systems by reducing light penetration. It has been also reported that several commonly used dyes are carcinogenic and mutagenic for aquatic organisms. Therefore, removing dyes from effluents is of significant importance. Many adsorbent materials have been prepared in the removal of dyes from wastewater, including anionic clay or layered double hydroxyde. The zinc/aluminium (Zn-AlNO₃), magnesium/aluminium (Mg-AlNO₃) and nickel/aluminium (Ni-AlNO₃) layered double hydroxides (LDHs) were successfully synthesized via coprecipitation method. Samples were characterized by XRD, FTIR, TGA/DTA, TEM and pHPZC analysis. XRD patterns showed a basal spacing increase in the order of Zn-AlNO₃ (8.85Å)> Mg-AlNO₃ (7.95Å)> Ni-AlNO₃ (7.82Å). FTIR spectrum confirmed the presence of nitrate anions in the LDHs interlayer. The TEM images indicated that the Zn-AlNO3 presents circular to shaped particles with an average particle size of approximately 30 to 40 nm. Small plates assigned to sheets with hexagonal form were observed in the case of Mg-AlNO₃. Ni-AlNO₃ display nanostructured sphere in diameter between 5 and 10 nm. The LDHs were used as adsorbents for the removal of methyl orange (MO), as a model dye and for the treatment of an effluent generated by a textile factory. Adsorption experiments for MO were carried out as function of solution pH, contact time and initial dye concentration. Maximum adsorption was occurred at acidic solution pH. Kinetic data were tested using pseudo-first-order and pseudo-second-order kinetic models. The best fit was obtained with the pseudo-second-order kinetic model. Equilibrium data were correlated to Langmuir and Freundlich isotherm models. The best conditions for color and COD removal from textile effluent sample were obtained at lower values of pH. Total color removal was obtained with Mg-AlNO₃ and Ni-AlNO₃ LDHs. Reduction of COD to limits authorized by Moroccan standards was obtained with 0.5g/l LDHs dose.

Keywords: chemical oxygen demand, color removal, layered double hydroxides, textile wastewater treatment

Procedia PDF Downloads 356

Authors: Parvin Malhami

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The purpose of the present study was to investigate the effects of two functional and functional stretching methods of the leg muscles on a selection of kinematical and kinetic indicators among women with ankle instability. Twenty-four persons were targeted and randomly divided into the functional exercise (8 persons), extra-functional exercise (8 persons) and control (8 persons) groups on the basis of inclusion and exclusion criteria. The experimental groups received stretching for eight weeks, 3 sessions each week, and the control group merely performed its daily activities. Then, in order to measure the pre -test and post -test variables, the dorsi flexion, Plantar flexion and ground reaction force were investigated and measured. Data were analyzed using paired T-test and independent T-tests at a significant level of 0.05. All statistical analyses were conducted using SPSS 25 software. The results of the T-test showed the significant effect of eight weeks of functional and Extra functional exercises on dorsi Flexion, Plantar Flexion and ground reaction force. (P≤ 0/001). The results of this study showed that the implementation of the functional and Extra-functional exercise protocol had an impact on the amount of Ankle dorsi Flexion and the Plantar felxion of women with an ankle instability. It was also found that muscle flexibility following the stretch ability of the gastrocnemius muscles facilitates the walking of the wrist installation by affecting the amount of wrist flexion, so these people are recommended to use the functional and extra-functional exercise protocol.

Keywords: functional stretching, extra functional stretching, dorsi flexion, plantar flexion

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Authors: C. Benoudjafer, M. N. Tandjaoui, C. Benachaiba

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The use of kinetic energy of the wind is in full rise in the world and it starts to be known in our country but timidly. One or more aero generators can be installed to produce for example electricity on isolated places or not connected to the electrical supply network. To use the wind as energy source, it is necessary to know first the energy needs for the population and study the wind intensity, speed, frequency and direction.

Keywords: Algeria, renewable energies, wind, wind power, aero-generators, wind energetic potential

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Authors: S. Agheb, G. Ledwich, G.Walker, Z.Tong

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Frequency control has become more of concern for reliable operation of interconnected power systems due to the integration of low inertia renewable energy sources to the grid and their volatility. Also, in case of a sudden fault, the system has less time to recover before widespread blackouts. Electric Vehicles (EV)s have the potential to cooperate in the Emergency Frequency Regulation (EFR) by a nonlinear control of the power system in case of large disturbances. The time is not adequate to communicate with each individual EV on emergency cases, and thus, an aggregate model is necessary for a quick response to prevent from much frequency deviation and the occurrence of any blackout. In this work, an aggregate of EVs is modelled as a big virtual battery in each area considering various aspects of uncertainty such as the number of connected EVs and their initial State of Charge (SOC) as stochastic variables. A control law was proposed and applied to the aggregate model using Lyapunov energy function to maximize the rate of reduction of total kinetic energy in a two-area network after the occurrence of a fault. The control methods are primarily based on the charging/ discharging control of available EVs as shunt capacity in the distribution system. Three different cases were studied considering the locational aspect of the model with the virtual EV either in the center of the two areas or in the corners. The simulation results showed that EVs could help the generator lose its kinetic energy in a short time after a contingency. Earlier estimation of possible contributions of EVs can help the supervisory control level to transmit a prompt control signal to the subsystems such as the aggregator agents and the grid. Thus, the percentage of EVs contribution for EFR will be characterized in the future as the goal of this study.

Keywords: emergency frequency regulation, electric vehicle, EV, aggregation, Lyapunov energy function

Procedia PDF Downloads 100

Authors: Mustafa Sertçelik, Turan Çalban, Hacali Necefoğlu, Sabri Çolak

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In this study, Chevreul’s salt solubility and its dissolution kinetics in ammonium chloride solutions were investigated. Chevreul’s salt that we used in the studies was obtained by using the optimum conditions (ammonium sulphide concentration; 0,4 M, copper sulphate concentration; 0,25 M, temperature; 60°C, stirring speed; 600 rev/min, pH; 4 and reaction time; 15 mins) determined by T. Çalban et al. Chevreul’s salt solubility in ammonium chloride solutions and the kinetics of dissolution were investigated. The selected parameters that affect solubility were reaction temperature, concentration of ammonium chloride, stirring speed, and solid/liquid ratio. Correlation of experimental results had been achieved using linear regression implemented in the statistical package program statistica. The effect of parameters on Chevreul’s salt solubility was examined and integrated rate expression of dissolution rate was found using kinetic models in solid-liquid heterogeneous reactions. The results revealed that the dissolution rate of Chevreul’s salt was decreasing while temperature, concentration of ammonium chloride and stirring speed were increasing. On the other hand, dissolution rate was found to be decreasing with the increase of solid/liquid ratio. Based on result of the applications of the obtained experimental results to the kinetic models, we can deduce that Chevreul’s salt dissolution rate is controlled by diffusion through the ash (or product layer). Activation energy of the reaction of dissolution was found as 74.83 kJ/mol. The integrated rate expression along with the effects of parameters on Chevreul's salt solubility was found to be as follows: 1-3(1-X)2/3+2(1-X)= [2,96.1013.(CA)3,08 .(S/L)-038.(W)1,23 e-9001,2/T].t

Keywords: Chevreul's salt, copper, ammonium chloride, ammonium sulphide, dissolution kinetics

Procedia PDF Downloads 309

Authors: Kefale W. Yizengaw, Delele Worku Ayele, Jyh-Chiang Jiang

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The catalytic co-conversion of CO₂ and CH₄ to value-added compounds has become one of the promising approaches to addressing global climate change by having valuable fossil fuels. Thedirect co-conversion of CO₂ and CH₄ to value-added compounds is attractive but tremendously challenging because of both molecules' thermodynamic stability and kinetic inertness. In the present study, a single iridium atom doped and a single oxygen atom defect hematite (110)surface model catalyst, which can comprehend direct C–O coupling based on simultaneous activation of CO2 and CH4 was studied using density functional theory plus U (DFT + U)calculations. The presence of dual active sites on the Ir/Fe₂O₃(110)-OV surface catalyst enablesCO₂ activation on the Ir site and CH₄ activation at the defect site. The electron analysis for the theco-adsorption of CO₂ and CH₄ deals with the electron redistribution on the surface and clearly shows the synergistic effect for simultaneous CO₂ and CH₄ activation on Ir/α- Fe₂O₃(110)-OVsurface. The microkinetic analysis shows that the dissociation of CH4 to CH3 * and H* plays an excellent role in the C–O coupling. The coverage analysis for the intermediate products of the microkinetic simulation results indicates that C–O coupling is the reaction limiting step. Finally, after the CH₃O* intermediate product species is produced, the radical hydrogen species spontaneously diffuse to the CH3O* intermediate product to form methanol at around 490 [K]. The present work provides mechanistic and kinetic insights into the direct C–O coupling of CO₂and CH₄, which could help design more-efficient catalysts.

Keywords: co-conversion, C–O coupling, doping, oxygen vacancy, microkinetic

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Authors: Shuba Anastasiia, Kuchmenko Tatiana, Umarkhanov Ruslan

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The development of new sensitive coatings for sensors is one of the key directions in the development of sensor technologies. Recently, there has been a trend towards the creation of multicomponent coatings for sensors, which make it possible to increase the sensitivity, and specificity, and improve the performance properties of sensors. When analyzing samples with a complex matrix of biological origin, the inclusion of micelles of bioactive substances (amino and nucleic acids, peptides, proteins) in the composition of the sensor coating can also increase useful analytical information. The purpose of this work is to evaluate the analytical characteristics of composite coatings of piezoelectric quartz sensors based on medium-molecular viscous sorbents with incorporated micellar casein concentrate during the sorption of vapors of volatile organic compounds. The sorption properties of the coatings were studied by piezoelectric quartz microbalance. Macromolecular compounds (dicyclohexyl-18-crown-6, triton X-100, lanolin, micellar casein concentrate) were used as sorbents. Highly volatile organic compounds of various classes (alcohols, acids, aldehydes, esters) and water were selected as test substances. It has been established that composite coatings of sensors with the inclusion of micellar casein are more stable and selective to vapors of highly volatile compounds than to water vapors. The method and technique of forming a composite coating using molecular viscous sorbents do not affect the kinetic features of VOC sorption. When casein micelles are used, the features of kinetic sorption depend on the matrix of the coating.

Keywords: piezoquartz sensor, viscous sorbents, micellar casein, coating, volatile compounds

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Authors: Eric Shannon, Mark J. McGuire, John P. Parmigiani

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A hazard associated with the use of timber harvesters is chain shot. Harvester saw chain is subjected to large dynamic mechanical stresses which can cause it to fracture. The resulting open loop of saw chain can fracture a second time and create a projectile consisting of several saw-chain links referred to as a chain shot. Its high kinetic energy enables it to penetrate operator enclosures and be a significant hazard. Accurate data on projectile composition, mass, and speed are needed for the design of both operator enclosures resistant to projectile penetration and for saw chain resistant to fracture. The work presented here contributes to providing this data through the use of a test machine designed and built at Oregon State University. The machine’s enclosure is a standard shipping container. To safely contain any anticipated chain shot, the container was lined with both 9.5 mm AR500 steel plates and 50 mm high-density polyethylene (HDPE). During normal operation, projectiles are captured virtually undamaged in the HDPE enabling subsequent analysis. Standard harvester components are used for bar mounting and chain tensioning. Standard guide bars and saw chains are used. An electric motor with flywheel drives the system. Testing procedures follow ISO Standard 11837. Chain speed at break was approximately 45.5 m/s. Data was collected using both a 75 cm solid bar (Oregon 752HSFB149) and 90 cm solid bar (Oregon 902HSFB149). Saw chains used were 89 Drive Link .404”-18HX loops made from factory spools. Standard 16-tooth sprockets were used. Projectile speed was measured using both a high-speed camera and a chronograph. Both rotational and translational kinetic energy are calculated. For this study 50 chain shot events were executed. Results showed that projectiles consisted of a variety combinations of drive links, tie straps, and cutter links. Most common (occurring in 60% of the events) was a drive-link / tie-strap / drive-link combination having a mass of approximately 10.33 g. Projectile mass varied from a minimum of 2.99 g corresponding to a drive link only to a maximum of 18.91 g corresponding to a drive-link / tie-strap / drive-link / cutter-link / drive-link combination. Projectile translational speed was measured to be approximately 270 m/s and rotational speed of approximately 14000 r/s. The calculated translational and rotational kinetic energy magnitudes each average over 600 J. This study provides useful information for both timber harvester manufacturers and saw chain manufacturers to design products that reduce the hazards associated with timber harvesting.

Keywords: chain shot, timber harvesters, safety, testing

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Authors: Tinebeb Tefera Ashene

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Glass facade systems have gained popularity in recent times. During an earthquake, building frames suffer large inter-story drifts, causing racking of building facade systems. A facade system is highly vulnerable and fails more frequently than a building with significant devastating effects. The usage of Metallic yield damper connections (Added Damping Stiffness) is proposed in this study to mitigate the aforementioned problems. Results showed as compared to control, usage of Metallic yield damper connections (Added-Damping-And-Stiffness) exhibited a reduction of connection deformation and axial force; differential displacement between frame and facade; and facade distortion by 44.35%, 43.33%, and 51.45% respectively. Also, employing proposed energy-absorbing connections reduced inter-story link joint drift by 71.11% and mitigated detrimental seismic effects on the entire building facade system.

Keywords: damper, energy dissipation, metallic yield, facades

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Authors: Jacob Schwartz, Maxim Durach, Aniruddha Mitra, Abbas Rashidi, Glen Sage, Atin Adhikari

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NIOSH (National Institute for Occupational Safety and Health) approved N95 respirators are commonly used by workers in construction sites where there is a large amount of dust being produced from sawing, grinding, blasting, welding, etc., both electrostatically charged and not. A significant portion of airborne particles in construction sites could be nanoparticles created beside coarse particles. The penetration of the particles through the masks may differ depending on the size and charge of the individual particle. In field experiments relevant to this current study, we found that nanoparticles of medium size ranges are penetrating more frequently than nanoparticles of smaller and larger sizes. For example, penetration percentages of nanoparticles of 11.5 – 27.4 nm into a sealed N95 respirator on a manikin head ranged from 0.59 to 6.59%, whereas nanoparticles of 36.5 – 86.6 nm ranged from 7.34 to 16.04%. The possible causes behind this increased penetration of mid-size nanoparticles through mask filters are not yet explored. The objective of this study is to identify causes behind this unusual behavior of mid-size nanoparticles. We have considered such physical factors as Boltzmann distribution of the particles in thermal equilibrium with the air, kinetic energy of the particles at impact on the mask, Stoke’s drag force, and electrostatic forces in the mask stopping the particles. When the particles collide with the mask, only the particles that have enough kinetic energy to overcome the energy loss due to the electrostatic forces and the Stokes’ drag in the mask can pass through the mask. To understand this process, the following assumptions were made: (1) the effect of Stoke’s drag depends on the particles’ velocity at entry into the mask; (2) the electrostatic force is proportional to the charge on the particles, which in turn is proportional to the surface area of the particles; (3) the general dependence on electrostatic charge and thickness means that for stronger electrostatic resistance in the masks and thicker the masks’ fiber layers the penetration of particles is reduced, which is a sensible conclusion. In sampling situations where one mask was soaked in alcohol eliminating electrostatic interaction the penetration was much larger in the mid-range than the same mask with electrostatic interaction. The smaller nanoparticles showed almost zero penetration most likely because of the small kinetic energy, while the larger sized nanoparticles showed almost negligible penetration most likely due to the interaction of the particle with its own drag force. If there is no electrostatic force the fraction for larger particles grows. But if the electrostatic force is added the fraction for larger particles goes down, so diminished penetration for larger particles should be due to increased electrostatic repulsion, may be due to increased surface area and therefore larger charge on average. We have also explored the effect of ambient temperature on nanoparticle penetrations and determined that the dependence of the penetration of particles on the temperature is weak in the range of temperatures in the measurements 37-42°C, since the factor changes in the range from 3.17 10-3K-1 to 3.22 10-3K-1.

Keywords: respiratory protection, industrial hygiene, aerosol, electrostatic force

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Authors: E. M. Hoballah, M. Saber, A. Turky, N. Awad, A. M. Zaghloul

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Remediation of cultivated sewage soils in Egypt become an important aspect in last decade for having healthy crops and saving the human health. In this respect, a greenhouse experiment was conducted where contaminated sewage soil was treated with modified forms of 2% bentonite (T1), 2% kaolinite (T2), 1% bentonite+1% kaolinite (T3), 2% probentonite (T4), 2% prokaolinite (T5), 1% bentonite + 0.5% kaolinite + 0.5% rock phosphate (RP) (T6), 2% iron oxide (T7) and 1% iron oxide + 1% RP (T8). These materials were applied as remediative materials. Untreated soil was also used as a control. All soil samples were incubated for 2 months at 25°C at field capacity throughout the whole experiment. Carbon dioxide (CO2) efflux from both treated and untreated soils as a biomass indicator was measured through the incubation time and kinetic parameters of the best fitted models used to describe the phenomena were taken to evaluate the succession of sewaged soils remediation. The obtained results indicated that according to the kinetic parameters of used models, CO2 effluxes from remediated soils was significantly decreased compared to control treatment with variation in rate values according to type of remediation material applied. In addition, analyzed microbial biomass parameter showed that Ni and Zn were the most potential toxic elements (PTEs) that influenced the decreasing order of microbial activity in untreated soil. Meanwhile, Ni was the only influenced pollutant in treated soils. Although all applied materials significantly decreased the hazards of PTEs in treated soil, modified bentonite was the best treatment compared to other used materials. This work discussed different mechanisms taking place between applied materials and PTEs founded in the studied sewage soil.

Keywords: remediation, potential toxic elements, soil biomass, sewage

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Authors: Athanasios Triantafyllou, Georgios Papagiannis, Vassilios Nikolaou, Panayiotis J. Papagelopoulos, George C. Babis

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In vitro measurements are widely used in order to predict THAs wear rate implementing gait kinematic and kinetic parameters. Clinical tests of materials and designs are crucial to prove the accuracy and validate such measurements. The purpose of this study is to examine the affection of THA gait kinematics and kinetics on wear during gait, the essential functional activity of humans, by comparing in vivo gait data to in vitro results. Our study hypothesis is that both implants will present the same hip joint kinematics and kinetics during gait. 127 unilateral primary cementless total hip arthroplasties were included in the research. Independent t-tests were used to identify a statistically significant difference in kinetic and kinematic data extracted from 3D gait analysis. No statistically significant differences observed at mean peak abduction, flexion and extension moments between the two groups (P.abduction= 0,125, P.flexion= 0,218, P.extension= 0,082). The kinematic measurements show no statistically significant differences too (Prom flexion-extension= 0,687, Prom abduction-adduction= 0,679). THA kinematics and kinetics during gait are important biomechanical parameters directly associated with implants wear. In vitro studies report less wear in CoC than CoXLPE when tested with the same gait cycle kinematic protocol. Our findings confirm that both implants behave identically in terms of kinematics in the clinical environment, thus strengthening in vitro results of CoC advantage. Correlated to all other significant factors that affect THA wear could address in a complete prism the wear on CoC and CoXLPE.

Keywords: total hip arthroplasty biomechanics, THA gait analysis, ceramic on ceramic kinematics, ceramic on XLPE kinetics, total hip replacement wear

Procedia PDF Downloads 156

Authors: Smita Mondal, Dinesh Kumar Pandey, Prakash Biswas

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During past two decades, considerable attention has been given to the value addition of biodiesel derived glycerol (~10wt.%) to make the biodiesel industry economically viable. Among the various glycerol value-addition methods, hydrogenolysis of glycerol to 1,2-propanediol is one of the attractive and promising routes. In this study, highly active and selective γ-Al₂O₃ supported bimetallic Cu-Ni catalyst was developed for selective hydrogenolysis of glycerol to 1,2-propanediol in the liquid phase. The catalytic performance was evaluated in a high-pressure autoclave reactor. The formation of mixed oxide indicated the strong interaction of Cu, Ni with the alumina support. Experimental results demonstrated that bimetallic copper-nickel catalyst was more active and selective to 1,2-PDO as compared to monometallic catalysts due to bifunctional behavior. To verify the effect of calcination temperature on the formation of Cu-Ni mixed oxide phase, the calcination temperature of 20wt.% Cu:Ni(1:1)/Al₂O₃ catalyst was varied from 300°C-550°C. The physicochemical properties of the catalysts were characterized by various techniques such as specific surface area (BET), X-ray diffraction study (XRD), temperature programmed reduction (TPR), and temperature programmed desorption (TPD). The BET surface area and pore volume of the catalysts were in the range of 71-78 m²g⁻¹, and 0.12-0.15 cm³g⁻¹, respectively. The peaks at the 2θ range of 43.3°-45.5° and 50.4°-52°, was corresponded to the copper-nickel mixed oxidephase [JCPDS: 78-1602]. The formation of mixed oxide indicated the strong interaction of Cu, Ni with the alumina support. The crystallite size decreased with increasing the calcination temperature up to 450°C. Further, the crystallite size was increased due to agglomeration. Smaller crystallite size of 16.5 nm was obtained for the catalyst calcined at 400°C. Total acidic sites of the catalysts were determined by NH₃-TPD, and the maximum total acidic of 0.609 mmol NH₃ gcat⁻¹ was obtained over the catalyst calcined at 400°C. TPR data suggested the maximum of 75% degree of reduction of catalyst calcined at 400°C among all others. Further, 20wt.%Cu:Ni(1:1)/γ-Al₂O₃ catalyst calcined at 400°C exhibited highest catalytic activity ( > 70%) and 1,2-PDO selectivity ( > 85%) at mild reaction condition due to highest acidity, highest degree of reduction, smallest crystallite size. Further, the modified Power law kinetic model was developed to understand the true kinetic behaviour of hydrogenolysis of glycerol over 20wt.%Cu:Ni(1:1)/γ-Al₂O₃ catalyst. Rate equations obtained from the model was solved by ode23 using MATLAB coupled with Genetic Algorithm. Results demonstrated that the model predicted data were very well fitted with the experimental data. The activation energy of the formation of 1,2-PDO was found to be 45 kJ mol⁻¹.

Keywords: glycerol, 1, 2-PDO, calcination, kinetic

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Authors: Myisha Ahmad, G. M. Jahid Hasan

Abstract:

Electricity is the pinnacle of human civilization. At present, the growing concerns over significant climate change have intensified the importance of the use of renewable energy technologies for electricity generation. The interest is primarily due to better energy security, smaller environmental impact and providing a sustainable alternative compared to the conventional energy sources. Solar power, wind, biomass, tidal power, and wave power are some of the most reliable sources of renewable energy. Ocean approximately holds 2×10³ TW of energy and has the largest renewable energy resource on the planet. Ocean energy has many forms namely, encompassing tides, ocean circulation, surface waves, salinity and thermal gradients. Ocean tide in particular, associates both potential and kinetic energy. The study is focused on the latter concept that deals with tidal current energy conversion technologies. Tidal streams or marine currents generate kinetic energy that can be extracted by marine current energy devices and converted into transmittable energy form. The principle of technology development is very comparable to that of wind turbines. Conversion of marine tidal resources into substantial electrical power offers immense opportunities to countries endowed with such resources and this work is aimed at addressing such prospects of Bangladesh. The study analyzed the extracted current velocities from numerical model works at several locations in the Bay of Bengal. Based on current magnitudes, directions and available technologies the most fitted locations were adopted and possible annual generation capacity was estimated. The paper also examines the future prospects of tidal current energy along the Bay of Bengal and establishes a constructive approach that could be adopted in future project developments.

Keywords: bay of Bengal, energy potential, renewable energy, tidal current

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Authors: Yousef M. Al-Roomi, Kaneez Fatema Hussain

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This work evaluates the thermal degradation kinetic parameters of CaSO₄-complex isolated after the inhibition effect of maleic-anhydride based polymer (YMR-polymers). Pyrolysis experiments were carried out at four heating rates (5, 10, 15 and 20°C/min). Several analytical model-free methods were used to determine the kinetic parameters, including Friedman, Coats and Redfern, Kissinger, Flynn-Wall-Ozawa and Kissinger-Akahira–Sunose methods. The Criado model fitting method based on real mechanism followed in thermal degradation of the complex has been applied to explain the degradation mechanism of CaSO₄-complex. In addition, a simple dynamic model was proposed over two temperature ranges for successive decomposition of CaSO₄-complex which has a combination of organic and inorganic part (adsorbed polymer + CaSO₄.2H₂O scale). The model developed enabled the assessment of pre-exponential factor (A) and apparent activation-energy (Eₐ) for both stages independently using a mathematical developed expression based on an integral solution. The unique reaction mechanism approach applied in this study showed that (Eₐ₁-160.5 kJ/mole) for organic decomposition (adsorbed polymer stage-I) has been lower than Eₐ₂-388 kJ/mole for the CaSO₄ decomposition (inorganic stage-II). Further adsorbed YMR-antiscalant not only reduced the decomposition temperature of CaSO₄-complex compared to CaSO₄-blank (CaSO₄.2H₂O scales in the absence of YMR-polymer) but also distorted the crystal lattice of the organic complex of CaSO₄ precipitates, destroying their compact and regular crystal structures observed from XRD and SEM studies.

Keywords: CaSO₄-complex, maleic-anhydride polymers, thermal degradation kinetics and mechanism, XRD and SEM studies

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Authors: Teresa Roco, Mario Perez Won, Roberto Lemus-Mondaca, Sebastian Pizarro

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This research presents the simultaneous application of high hydrostatic pressure application (HHP) and osmotic dehydration (DO) as a pretreatment to hot –air drying of abalone cubes. The drying time was reduced to 6 hours at 60ºC as compared to the abalone drying by only a 15% NaCl osmotic pretreatment and at an atmospheric pressure that took 10 hours to dry at the same temperature. This was due to the salt and HHP saturation since osmotic pressure increases as water loss increases, thus needing a more reduced time in a convective drying, so water effective diffusion in drying plays an important role in this research. Different working conditions as pressure (350-550 MPa), pressure time ( 5-10 min), salt concentration, NaCl 15% and drying temperature (40-60ºC) will be optimized according to kinetic parameters of each mathematical model (Table 1). The models used for drying experimental curves were those corresponding to Weibull, Logarithmic and Midilli-Kucuk, but the latest one was the best fitted to the experimental data (Figure 1). The values for water effective diffusivity varied from 4.54 – to 9.95x10-9 m2/s for the 8 curves (DO+HHP) whereas the control samples (neither DO nor HHP) varied among 4.35 and 5.60x10-9 m2/s, for 40 and 60°C, respectively and as to drying by osmotic pretreatment at 15% NaCl from 3.804 to 4.36x10-9 m2/s at the same temperatures. Finally as to energy and efficiency consumption values for drying process (control and pretreated samples) it was found that they would be within a range of 777-1815 KJ/Kg and 8.22–19.20% respectively. Therefore, a knowledge concerning the drying kinetic as well as the consumption energy, in addition to knowledge about the quality of abalones subjected to an osmotic pretreatment (DO) and a high hydrostatic pressure (HHP) are extremely important to an industrial level so that the drying process can be successful at different pretreatment conditions and/or variable processes.

Keywords: abalone, convective drying, high pressure hydrostatic, pretreatments, diffusion coefficient

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Authors: Konrad Pietrykowski, Michal Bialy, Pawel Karpinski, Radoslaw Maczka

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The nozzle is an element of the rocket engine in which the conversion of the potential energy of gases generated during combustion into the kinetic energy of the gas stream takes place. The design parameters of the nozzle have a decisive influence on the ballistic characteristics of the engine. Designing a nozzle assembly is, therefore, one of the most responsible stages in developing a rocket engine design. The paper presents the results of the simulation of three types of rocket propulsion nozzles. Calculations were made using CFD (Computational Fluid Dynamics) in ANSYS Fluent software. The next types of nozzles differ in shape. The analysis was made of a conical nozzle, a bell type nozzle with a conical supersonic part and a bell type nozzle. Calculation results are presented in the form of pressure, velocity and kinetic energy distributions of turbulence in the longitudinal section. The courses of these values along the nozzles are also presented. The results show that the cone nozzle generates strong turbulence in the critical section. Which negatively affect the flow of the working medium. In the case of a bell nozzle, the transformation of the wall caused the elimination of flow disturbances in the critical section. This reduces the probability of waves forming before or after the trailing edge. The most sophisticated construction is the bell type nozzle. It allows you to maximize performance without adding extra weight. The bell type nozzle can be used as a starter and auxiliary engine nozzle due to its advantages. The project/research was financed in the framework of the project Lublin University of Technology-Regional Excellence Initiative, funded by the Polish Ministry of Science and Higher Education (contract no. 030/RID/2018/19).

Keywords: computational fluid dynamics, nozzle, rocket engine, supersonic flow

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Authors: Mohamed Aly, Aliaa Rehan Youssef, Emad Sawerees, Mounir Guirgis

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Relevance: Osteoarthritis (OA) is the most common degenerative disease seen in all populations. It causes disability and substantial socioeconomic burden. Evidence supports that exercise are the most effective conservative treatment for patients with OA. Therapists experience and clinical judgment play major role in exercise prescription and scientific evidence for this regard is lacking. The development of clinical prediction rules to identify patients who are most likely benefit from exercise may help solving this dilemma. Purpose: This study investigated whether body mass index and functional ability at baseline can predict patients’ response to a selected exercise program. Approach: Fifty-six patients, aged 35 to 65 years, completed an exercise program consisting of open kinetic chain strengthening and passive stretching exercises. The program was given for 3 sessions per week, 45 minutes per session, for 6 weeks Evaluation: At baseline and post treatment, pain severity was assessed using the numerical pain rating scale, whereas functional ability was being assessed by step test (ST), time up and go test (TUG) and 50 feet time walk test (50 FTW). After completing the program, global rate of change (GROC) score of greater than 4 was used to categorize patients as successful and non-successful. Thirty-eight patients (68%) had successful response to the intervention. Logistic regression showed that BMI and 50 FTW test were the only significant predictors. Based on the results, patients with BMI less than 34.71 kg/m2 and 50 FTW test less than 25.64 sec are 68% to 89% more likely to benefit from the exercise program. Conclusions: Clinicians should consider the described strengthening and flexibility exercise program for patents with BMI less than 34.7 Kg/m2 and 50 FTW faster than 25.6 seconds. The validity of these predictors should be investigated for other exercise.

Keywords: clinical prediction rule, knee osteoarthritis, physical therapy exercises, validity

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Authors: Akanimo Emene, Robert Edyvean

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In developing countries, a low cost method of wastewater treatment is highly recommended. Adsorption is an efficient and economically viable treatment process for wastewater. The utilisation of this process is based on the understanding of the relationship between the growth environment and the metal capacity of the biomaterial. Luffa cylindrica (LC), a plant material, was used as an adsorbent in adsorption design system of heavy metals. The chemically modified LC was used to adsorb heavy metals ions, lead and cadmium, from aqueous environmental solution at varying experimental conditions. Experimental factors, adsorption time, initial metal ion concentration, ionic strength and pH of solution were studied. The chemical nature and surface area of the tissues adsorbing heavy metals in LC biosorption systems were characterised by using electron microscopy and infra-red spectroscopy. It showed an increase in the surface area and improved adhesion capacity after chemical treatment. Metal speciation of the metal ions showed the binary interaction between the ions and the LC surface as the pH increases. Maximum adsorption was shown between pH 5 and pH 6. The ionic strength of the metal ion solution has an effect on the adsorption capacity based on the surface charge and the availability of the adsorption sites on the LC. The nature of the metal-surface complexes formed as a result of the experimental data were analysed with kinetic and isotherm models. The pseudo second order kinetic model and the two-site Langmuir isotherm model showed the best fit. Through the understanding of this process, there will be an opportunity to provide an alternative method for water purification. This will be provide an option, for when expensive water treatment technologies are not viable in developing countries.

Keywords: adsorption, luffa cylindrica, metal-surface complexes, pH

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Authors: J. H. Park, R. H. Hwang, K. B. Yi

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Carbon Capture and Storage (CCS) is one of the important technology to reduce the CO₂ emission from large stationary sources such as a power plant. Among the carbon technologies for power plants, chemical looping combustion (CLC) has attracted much attention due to a higher thermal efficiency and a lower cost of electricity. A CLC process is consists of a fuel reactor and an air reactor which are interconnected fluidized bed reactor. In the fuel reactor, an oxygen carrier (OC) is reduced by fuel gas such as CH₄, H₂, CO. And the OC is send to air reactor and oxidized by air or O₂ gas. The oxidation and reduction reaction of OC occurs between the two reactors repeatedly. In the CLC system, high concentration of CO₂ can be easily obtained by steam condensation only from the fuel reactor. It is very important to understand the oxidation and reduction characteristics of oxygen carrier in the CLC system to determine the solids circulation rate between the air and fuel reactors, and the amount of solid bed materials. In this study, we have conducted the experiment and interpreted oxidation and reduction reaction characteristics via observing weight change of Ni-based oxygen carrier using the TGA with varying as concentration and temperature. Characterizations of the oxygen carrier were carried out with BET, SEM. The reaction rate increased with increasing the temperature and increasing the inlet gas concentration. We also compared experimental results and adapted basic reaction kinetic model (JMA model). JAM model is one of the nucleation and nuclei growth models, and this model can explain the delay time at the early part of reaction. As a result, the model data and experimental data agree over the arranged conversion and time with overall variance (R²) greater than 98%. Also, we calculated activation energy, pre-exponential factor, and reaction order through the Arrhenius plot and compared with previous Ni-based oxygen carriers.

Keywords: chemical looping combustion, kinetic, nickel-based, oxygen carrier, spray drying method

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Authors: A. Brener, B. Ismailov, G. Berdalieva

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In the paper we submit the modification of kinetic Smoluchowski equation for binary aggregation applying to systems with chemical reactions of first and second orders in which the main product is insoluble. The goal of this work is to create theoretical foundation and engineering procedures for calculating the chemical apparatuses in the conditions of joint course of chemical reactions and processes of aggregation of insoluble dispersed phases which are formed in working zones of the reactor.

Keywords: binary aggregation, clusters, chemical reactions, insoluble phases

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Authors: Jibril Mohammed, Usman Dadum Hamza, Muhammad Idris Misau, Baba Yahya Danjuma, Yusuf Bode Raji, Abdulsalam Surajudeen

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Volatile organic compounds (VOCs) have been reported to be responsible for many acute and chronic health effects and environmental degradations such as global warming. In this study, a renewable and low-cost coconut shell activated carbon (PHAC) was synthesized and treated with ammonia (PHAC-AM) to improve its hydrophobicity and affinity towards VOCs. Removal efficiencies and adsorption capacities of the ammonia treated activated carbon (PHAC-AM) for benzene and toluene were carried out through batch and fixed-bed studies respectively. Langmuir, Freundlich and Tempkin adsorption isotherms were tested for the adsorption process and the experimental data were best fitted by Langmuir model and least fitted by Tempkin model; the favourability and suitability of fitness were validated by equilibrium parameter (RL) and the root square mean deviation (RSMD). Judging by the deviation of the predicted values from the experimental values, pseudo-second-order kinetic model best described the adsorption kinetics than the pseudo-first-order kinetic model for the two VOCs on PHAC and PHAC-AM. In the fixed-bed study, the effect of initial VOC concentration, bed height and flow rate on benzene and toluene adsorption were studied. The highest bed capacities of 77.30 and 69.40 mg/g were recorded for benzene and toluene respectively; at 250 mg/l initial VOC concentration, 2.5 cm bed height and 4.5 ml/min flow rate. The results of this study revealed that ammonia treated activate carbon (PHAC-AM) is a sustainable adsorbent for treatment of VOCs in polluted waters.

Keywords: volatile organic compounds, equilibrium and kinetics studies, batch and fixed bed study, bio-based activated carbon

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Authors: Carla Aramouny

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Digital fabrication, between advancements in software and machinery, is pushing practice today towards more complexity in design, allowing for unparalleled explorations. It is giving designers the immediate capacity to apply their imagined objects into physical results. Yet at no time have questions of material knowledge become more relevant and crucial, as technological advancements approach a radical re-invention of the design process. As more and more designers look towards tactile crafts for material know-how, an interest in natural behaviors has also emerged trying to embed intelligence from nature into the designed objects. Concerned with enhancing their immediate environment, designers today are pushing the boundaries of design by bringing in natural systems, materiality, and advanced fabrication as essential processes to produce active designs. New Territories, a yearly architecture and design course on digital design and materiality, allows students to explore processes of digital fabrication in intersection with natural systems and hands-on experiments. This paper will highlight the importance of learning from nature and from physical materiality in a digital design process, and how the simultaneous move between the digital and physical realms has become an essential design method. It will detail the work done over the course of three years, on themes of natural systems, crafts, concrete plasticity, and active composite materials. The aim throughout the course is to explore the design of products and active systems, be it modular facades, intelligent cladding, or adaptable seating, by embedding current digital technologies with an understanding of natural systems and a physical know-how of material behavior. From this aim, three main themes of inquiry have emerged through the varied explorations across the three years, each one approaching materiality and digital technologies through a different lens. The first theme involves crossing the study of naturals systems as precedents for intelligent formal assemblies with traditional crafts methods. The students worked on designing performative facade systems, starting from the study of relevant natural systems and a specific craft, and then using parametric modeling to develop their modular facades. The second theme looks at the cross of craft and digital technologies through form-finding techniques and elastic material properties, bringing in flexible formwork into the digital fabrication process. Students explored concrete plasticity and behaviors with natural references, as they worked on the design of an exterior seating installation using lightweight concrete composites and complex casting methods. The third theme brings in bio-composite material properties with additive fabrication and environmental concerns to create performative cladding systems. Students experimented in concrete composites materials, biomaterials and clay 3D printing to produce different cladding and tiling prototypes that actively enhance their immediate environment. This paper thus will detail the work process done by the students under these three themes of inquiry, describing their material experimentation, digital and analog design methodologies, and their final results. It aims to shed light on the persisting importance of material knowledge as it intersects with advanced digital fabrication and the significance of learning from natural systems and biological properties to embed an active performance in today’s design process.

Keywords: digital fabrication, design and craft, materiality, natural systems

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Authors: Smriti, Ajeet Kumar

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We present a variant of the Irving-Kirkwood procedure to obtain the microscopic expressions of the cross-section averaged continuum fields such as internal force and moment in one-dimensional nanostructures in the non-equilibrium setting. In one-dimensional continuum theories for slender bodies, we deal with quantities such as mass, linear momentum, angular momentum, and strain energy densities, all defined per unit length. These quantities are obtained by integrating the corresponding pointwise (per unit volume) quantities over the cross-section of the slender body. However, no well-defined cross-section exists for these nanostructures at finite temperature. We thus define the cross-section of a nanorod to be an infinite plane which is fixed in space even when time progresses and defines the above continuum quantities by integrating the pointwise microscopic quantities over this infinite plane. The method yields explicit expressions of both the potential and kinetic parts of the above quantities. We further specialize in these expressions for helically repeating one-dimensional nanostructures in order to use them in molecular dynamics study of extension, torsion, and bending of such nanostructures. As, the Irving-Kirkwood procedure does not yield expressions of stiffnesses, we resort to a thermodynamic equilibrium approach to obtain the expressions of axial force, twisting moment, bending moment, and the associated stiffnesses by taking the first and second derivatives of the Helmholtz free energy with respect to conjugate strain measures. The equilibrium approach yields expressions independent of kinetic terms. We then establish the equivalence of the expressions obtained using the two approaches. The derived expressions are used to understand the extension, torsion, and bending of single-walled carbon nanotubes at non-zero temperatures.

Keywords: thermoelasticity, molecular dynamics, one dimensional nanostructures, nanotube buckling

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