Search results for: van der Waals

Authors: J. L. Chukwuneke, C. H. Achebe, S. N. Omenyi

Abstract:

This research work presents the surface thermodynamics approach to M-TB/HIV-Human sputum interactions. This involved the use of the Hamaker coefficient concept as a surface energetics tool in determining the interaction processes, with the surface interfacial energies explained using van der Waals concept of particle interactions. The Lifshitz derivation for van der Waals forces was applied as an alternative to the contact angle approach which has been widely used in other biological systems. The methodology involved taking sputum samples from twenty infected persons and from twenty uninfected persons for absorbance measurement using a digital Ultraviolet visible Spectrophotometer. The variables required for the computations with the Lifshitz formula were derived from the absorbance data. The Matlab software tools were used in the mathematical analysis of the data produced from the experiments (absorbance values). The Hamaker constants and the combined Hamaker coefficients were obtained using the values of the dielectric constant together with the Lifshitz Equation. The absolute combined Hamaker coefficients A132abs and A131abs on both infected and uninfected sputum samples gave the values of A132abs = 0.21631x10-21Joule for M-TB infected sputum and Ã132abs = 0.18825x10-21Joule for M-TB/HIV infected sputum. The significance of this result is the positive value of the absolute combined Hamaker coefficient which suggests the existence of net positive van der waals forces demonstrating an attraction between the bacteria and the macrophage. This however, implies that infection can occur. It was also shown that in the presence of HIV, the interaction energy is reduced by 13% conforming adverse effects observed in HIV patients suffering from tuberculosis.

Keywords: Absorbance, dielectric constant, Hamaker coefficient, Lifshitz formula, macrophage, Mycobacterium tuberculosis, Van der Waals forces.

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Authors: M. A. Sedghamiz, S. Raeissi

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This study presents three different approaches to estimate bubble point pressures for the binary system of CO2 and ethyl palmitate fatty acid ethyl ester. The first method involves the Peng-Robinson (PR) Equation of State (EoS) with the conventional mixing rule of Van der Waals. The second approach involves the PR EOS together with the Wong Sandler (WS) mixing rule, coupled with the UNIQUAC GE model. In order to model the bubble point pressures with this approach, the volume and area parameter for ethyl palmitate were estimated by the Hansen group contribution method. The last method involved the Peng-Robinson, combined with the Wong-Sandler method, but using NRTL as the GE model. Results using the Van der Waals mixing rule clearly indicated that this method has the largest errors among all three methods, with errors in the range of 3.96-6.22%. The PR-WS-UNIQUAC method exhibited small errors, with average absolute deviations between 0.95 to 1.97 percent. The PR-WS-NRTL method led to the least errors, where average absolute deviations ranged between 0.65-1.7%.

Keywords: Bubble pressure, Gibbs excess energy model, mixing rule, CO2 solubility, ethyl palmitate.

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Authors: Hassen M. Ouakad

Abstract:

In this paper, the influence of van der Waals, as well as electrostatic forces on the structural behavior of MEMS and NEMS actuators, has been investigated using of a Euler-Bernoulli beam continuous model. In the proposed nonlinear model, the electrostatic fringing-fields and the mid-plane stretching (geometric nonlinearity) effects have been considered. The nonlinear integro-differential equation governing the static structural behavior of the actuator has been derived. An original Galerkin-based reduced-order model has been developed to avoid problems arising from the nonlinearities in the differential equation. The obtained reduced-order model equations have been solved numerically using the Newton-Raphson method. The basic design parameters such as the pull-in parameters (voltage and deflection at pull-in), as well as the detachment length due to the van der Waals force of some investigated micro- and nano-actuators have been calculated. The obtained numerical results have been compared with some other existing methods (finite-elements method and finite-difference method) and the comparison showed good agreement among all assumed numerical techniques.

Keywords: MEMS, NEMS, fringing-fields, mid-plane stretching, Galerkin method.

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Authors: Alireza Bozorgian, Navid Majdi Nasab, Abdolreza Memari

Abstract:

A continuum model is presented to study vdW interaction on buckling analysis of multi-walled walled carbon nanotube. In previous studies, only the vdW interaction between adjacent two layers was considered and the vdW interaction between the other two layers was neglected. The results show that the vdW interaction cofficients are dependent on the change of interlayer spacing and the radii of tubes. With increase of radii the vdW coefficients approach a constant value. The numerical results show that the effect of vdW interaction on the critical strain for a doublewalled CNT is negligible when the radius is large enough for the both the cases of before and after buckling.

Keywords: Buckling, Carbon nanotube, van der Waals interaction, Multi-walled Carbon nanotube, Critical Strain, Prebuckling Pressure

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Authors: Seong-Pil Kang, Ho-Jung Ryu, Yongwon Seo

Abstract:

Hydrate phase equilibria for the binary CO2+water and CH4+water mixtures in silica gel pore of nominal diameters 6, 30, and 100 nm were measured and compared with the calculated results based on van der Waals and Platteeuw model. At a specific temperature, three-phase hydrate-water-vapor (HLV) equilibrium curves for pore hydrates were shifted to the higher-pressure condition depending on pore sizes when compared with those of bulk hydrates. Notably, hydrate phase equilibria for the case of 100 nominal nm pore size were nearly identical with those of bulk hydrates. The activities of water in porous silica gels were modified to account for capillary effect, and the calculation results were generally in good agreement with the experimental data. The structural characteristics of gas hydrates in silica gel pores were investigated through NMR spectroscopy.

Keywords: CO2, CH4, gas hydrate, equilibria.

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Authors: Kaveh PourAkbar Saffar, Nima JamilPour, Ahmad Raeisi Najafi, Gholamreza Rouhi, Ahmad Reza Arshi, Abdolhossein Fereidoon

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The presence of chemical bonding between functionalized carbon nanotubes and matrix in carbon nanotube reinforced composites is modeled by elastic beam elements representing covalent bonding characteristics. Neglecting other reinforcing mechanisms in the composite such as relatively weak interatomic Van der Waals forces, this model shows close results to the Rule of Mixtures model-s prediction for effective Young-s modulus of a Representative Volume Element of composite for small volume fractions (~1%) and high aspect ratios (L/D>200) of CNTs.

Keywords: Beam Element, Carbon Nanotube Reinforced Composite, Cross-link, Young's modulus.

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Authors: Khaoula Hidouri, Ali Benhmidene, Bechir Chouachi, Dhananjay R. Mishra, Ammar Houas

Abstract:

Activated carbon DSAC36-24 iy is adsorbent materials, characterized by a specific surface area of 548.13 m²g⁻¹. Their manufacture uses the natural raw materials like the nucleus of dates. In this study the treatment is done in two stages: A chemical treatment by H₃PO₄ followed by a physical treatment under nitrogen for 1 hour then under stream of CO₂ for 24 hours. A characterization of the various parameters was determined such as the measurement of the specific surface area, determination of pHPZC, bulk density, iodine value. The study of the adsorption of organic molecules (hydroquinone, paranitrophenol, 2,4-dinitrophenol, 2,4,6-trinitrophenol) indicates that the adsorption phenomena are essentially due to the van der Waals interaction. In the case of organic molecules carrying the polar substituents, the existence of hydrogen bonds is also proved by the donor-acceptor forces. The study of the pH effect was done with modeling by different models (Langmuir, Freundlich, Langmuir-Freundlich, Redlich-Peterson), a kinetic treatment is also followed by the application of Lagergren, Weber, Macky.

Keywords: DSAC36-24, organic molecule, adsoprtion ishoterms, adsorption kinetics.

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Authors: Jacques J. Scheepers, Edison Muzenda

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This work focused on the interactions which occur between ester solvents and alcohol solutes. The alcohols selected ranged from the simplest alcohol (methanol) to C10-alcohols, and solubility predictions in the form of infinite dilution activity coefficients were made using the Modified UNIFAC Dortmund group contribution model. The model computation was set up on a Microsoft Excel spreadsheet specifically designed for this purpose. It was found that alcohol/ ester interactions yielded an increase in activity coefficients (i.e. became less soluble) with an increase in the size of the ester solvent molecule. Furthermore, activity coefficients decreased with an increase in the size of the alcohol solute. The activity coefficients also decreased with an increase in the degree of unsaturation of the ester hydrocarbon tail. Tertiary alcohols yielded lower activity coefficients than primary alcohols. Finally, cyclic alcohols yielded higher activity coefficients than straight-chain alcohols until a point is reached where the trend is reversed, referred to as the ‘crossover’ point.

Keywords: Activity coefficients, alcohols, esters, solubility, van der Waals, UNIFAC.

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Authors: David L. Azevedo, Jordan Del Nero

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In this paper we study a system composed by carbon nanotube (CNT) and bundle of carbon nanotube (BuCNT) interacting with a specific fatty acid as molecular probe. Full system is represented by open nanotube (or nanotubes) and the linoleic acid (LA) relaxing due the interaction with CNT and BuCNT. The LA has in his form an asymmetric shape with COOH termination provoking a close BuCNT interaction mainly by van der Waals force field. The simulations were performed by classical molecular dynamics with standard parameterizations. Our results show that these BuCNT and CNT are dynamically stable and it shows a preferential interaction position with LA resulting in three features: (i) when the LA is interacting with CNT and BuCNT (including both termination, CH2 or COOH), the LA is repelled; (ii) when the LA terminated with CH2 is closer to open extremity of BuCNT, the LA is also repelled by the interaction between them; and (iii) when the LA terminated with COOH is closer to open extremity of BuCNT, the LA is encapsulated by the BuCNT. These simulations are part of a more extensive work on searching efficient selective molecular devices and could be useful to reach this goal.

Keywords: Carbon Nanotube, Linoleic Acid, MolecularDynamics.

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Authors: M. Z. Fathiah, R. G. Edyvean

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Electrostatic interaction energy (ΔEEDL) is a part of the Extended Derjaguin-Landau-Verwey-Overbeek (XDLVO) theory, which, together with van der Waals (ΔEVDW) and acid base (ΔEAB) interaction energies, has been extensively used to investigate the initial adhesion of bacteria to surfaces. Electrostatic or electrical double layer interaction energy is considerably affected by surface potential; however it cannot be determined experimentally and is usually replaced by zeta (ζ) potential via electrophoretic mobility. This paper focusses on the effect of ionic concentration as a function of pH and the effect of mineral grain size on ζ potential. It was found that both ionic strength and mineral grain size play a major role in determining the value of ζ potential for the adhesion of P. putida to hematite and quartz surfaces. Higher ζ potential values lead to higher electrostatic interaction energies and eventually to higher total XDLVO interaction energy resulting in bacterial repulsion.

Keywords: XDLVO, Electrostatic interaction energy, zeta potential, P. putida, mineral.

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Authors: M. Rahimnejad, B. Vahidi, B. Ebrahimi Hoseinzadeh, F. Yazdian, P. Motamed Fath, R. Jamjah

Abstract:

In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.

Keywords: Anti-cancer drug, center of Mass, interaction energy, molecular dynamics simulation, nanocarrier.

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Authors: Mohsen Farahat, Tsuyoshi Hirajima

Abstract:

Surface characteristics of Bacillus megaterium strain were investigated; zeta potential, FTIR and contact angle were measured. Surface energy components including Lifshitz-van der Waals, Hamaker constant, and acid/base components (Lewis acid/Lewis base) were calculated from the contact angle data. The results showed that the microbial cells were negatively charged over all pH regions with high values at alkaline region. A hydrophilic nature for the strain was confirmed by contact angle and free energy of adhesion between microbial cells. Adsorption affinity of the strain toward dolomite was studied at different pH values. The results showed that the cells had a high affinity to dolomite at acid pH comparing to neutral and alkaline pH. Extended DLVO theory was applied to calculate interaction energy between B. megaterium cells and dolomite particles. The adsorption results were in agreement with the results of Extended DLVO approach. Surface changes occurred on dolomite surface after the bio-treatment were monitored; contact angle decreased from 69° to 38° and the mineral’s floatability decreased from 95% to 25% after the treatment.

Keywords: Bacillus megaterium, surface modification, flotation, dolomite, adhesion energy.

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Authors: S. Alrekabi, A. Cundy, A. Lampropoulos, I. Savina

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Due to their remarkable mechanical properties, multi-wall carbon nanotubes (MWCNTs) are considered by many researchers to be a highly promising filler and reinforcement agent for enhanced performance cementitious materials. Currently, however, achieving an effective dispersion of MWCNTs remains a major challenge in developing high performance nano-cementitious composites, since carbon nanotubes tend to form large agglomerates and bundles as a consequence of Van der Waals forces. In this study, effective dispersion of low concentrations of MWCNTs at 0.01%, 0.025%, and 0.05% by weight of cement in the composite was achieved by applying different sonication conditions in combination with the use of polycarboxylate ether as a surfactant. UV-Visible spectroscopy and Transmission electron microscopy (TEM) were used to assess the dispersion of MWCNTs in water, while the dispersion states of MWCNTs within the cement composites and their surface interactions were examined by scanning electron microscopy (SEM). A high sonication intensity applied over a short time period significantly enhanced the dispersion of MWCNTs at initial mixing stages, and 0.025% of MWCNTs wt. of cement, caused 86% and 27% improvement in tensile strength and compressive strength respectively, compared with a plain cement mortar.

Keywords: Dispersion, multiwall carbon nanotubes, mechanical performance, sonication conditions.

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