Search results for: RMSD.

Authors: Herti Utami, Sutijan, Roto, Wahyudi Budi Sediawan

Abstract:

α-Pinene is the main component of the most turpentine oils. The hydration of α-pinene with acid catalysts leads to a complex mixture of monoterpenes. In order to obtain more valuable products, the α-pinene in the turpentine can be hydrated in dilute mineral acid solutions to produce α-terpineol. The design of separation processes requires information on phase equilibrium and related thermodynamic properties. This paper reports the results of study on liquid-liquid equilibrium (LLE) of system containing α- pinene + water and α-terpineol + water. Binary LLE for α-pinene + water system, and α-terpineol + water systems were determined by experiment at 301K and atmospheric pressure. The two component mixture was stirred for about 30min, then the mixture was left for about 2h for complete phase separation. The composition of both phases was analyzed by using a Gas Chromatograph. The experimental data were correlated by considering both NRTL and UNIQUAC activity coefficient models. The LLE data for the system of α-pinene + water and α-terpineol + water were correlated successfully by the NRTL model. The experimental data were not satisfactorily fitted by the UNIQUAC model. The NRTL model (α =0.3) correlates the LLE data for the system of α-pinene + water at 301K with RMSD of 0.0404%. And the NRTL model (α =0.61) at 301K with RMSD of 0.0058 %. The NRTL model (α =0.3) correlates the LLE data for the system of α- terpineol + water at 301K with RMSD of 0.1487% and the NRTL model (α =0.6) at 301K with RMSD of 0.0032%, between the experimental and calculated mole fractions.

Keywords: α-Pinene, α-Terpineol, Liquid-liquid Equilibrium, NRTL model, UNIQUAC model

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 4977

Authors: Nurul Bahiyah Ahmad Khairudin, Habibah A Wahab

Abstract:

A new approach to predict the 3D structures of proteins by combining the knowledge-based method and Molecular Dynamics Simulation is presented on the chicken villin headpiece subdomain (HP-36). Comparative modeling is employed as the knowledge-based method to predict the core region (Ala9-Asn28) of the protein while the remaining residues are built as extended regions (Met1-Lys8; Leu29-Phe36) which then further refined using Molecular Dynamics Simulation for 120 ns. Since the core region is built based on a high sequence identity to the template (65%) resulting in RMSD of 1.39 Å from the native, it is believed that this well-developed core region can act as a 'nucleation center' for subsequent rapid downhill folding. Results also demonstrate that the formation of the non-native contact which tends to hamper folding rate can be avoided. The best 3D model that exhibits most of the native characteristics is identified using clustering method which then further ranked based on the conformational free energies. It is found that the backbone RMSD of the best model compared to the NMR-MDavg is 1.01 Å and 3.53 Å, for the core region and the complete protein, respectively. In addition to this, the conformational free energy of the best model is lower by 5.85 kcal/mol as compared to the NMR-MDavg. This structure prediction protocol is shown to be effective in predicting the 3D structure of small globular protein with a considerable accuracy in much shorter time compared to the conventional Molecular Dynamics simulation alone.

Keywords: 3D model, Chicken villin headpiece subdomain, Molecular dynamic simulation NMR-MDavg, RMSD.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1549

Authors: Yan Su, L. C. Chan

Abstract:

A novel typical day prediction model have been built and validated by the measured data of a grid-connected solar photovoltaic (PV) system in Macau. Unlike conventional statistical method used by previous study on PV systems which get results by averaging nearby continuous points, the present typical day statistical method obtain the value at every minute in a typical day by averaging discontinuous points at the same minute in different days. This typical day statistical method based on discontinuous point averaging makes it possible for us to obtain the Gaussian shape dynamical distributions for solar irradiance and output power in a yearly or monthly typical day. Based on the yearly typical day statistical analysis results, the maximum possible accumulated output energy in a year with on site climate conditions and the corresponding optimal PV system running time are obtained. Periodic Gaussian shape prediction models for solar irradiance, output energy and system energy efficiency have been built and their coefficients have been determined based on the yearly, maximum and minimum monthly typical day Gaussian distribution parameters, which are obtained from iterations for minimum Root Mean Squared Deviation (RMSD). With the present model, the dynamical effects due to time difference in a day are kept and the day to day uncertainty due to weather changing are smoothed but still included. The periodic Gaussian shape correlations for solar irradiance, output power and system energy efficiency have been compared favorably with data of the PV system in Macau and proved to be an improvement than previous models.

Keywords: Grid Connected, RMSD, Solar PV System, Typical Day.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1679

Authors: Hui Hsin Huang

Abstract:

The downstream manufactures will order their materials from different upstream suppliers to maintain a certain level of the demand. This paper proposes a bivariate model to portray this phenomenon of material demand. We use empirical data to estimate the parameters of model and evaluate the RMSD of model calibration. The results show that the model has better fitness.

Keywords: Farlie-Gumbel-Morgenstern family of bivariate distributions, multi-source ordering, materials demand quantity, recency, ordering time.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 949

Authors: C. P. Providakis, G. M. Angeli, M. J. Favvata, N. A. Papadopoulos, C. E. Chalioris, C. G. Karayannis

Abstract:

An effort for the detection of damages in the  reinforcement bars of reinforced concrete members using PZTs is  presented. The damage can be the result of excessive elongation of  the steel bar due to steel yielding or due to local steel corrosion. In  both cases the damage is simulated by considering reduced diameter  of the rebar along the damaged part of its length. An integration  approach based on both electromechanical admittance methodology  and guided wave propagation technique is used to evaluate the  artificial damage on the examined longitudinal steel bar. Two  actuator PZTs and a sensor PZT are considered to be bonded on the  examined steel bar. The admittance of the Sensor PZT is calculated  using COMSOL 3.4a. Fast Furrier Transformation for a better  evaluation of the results is employed. An effort for the quantification  of the damage detection using the root mean square deviation  (RMSD) between the healthy condition and damage state of the  sensor PZT is attempted. The numerical value of the RSMD yields a  level for the difference between the healthy and the damaged  admittance computation indicating this way the presence of damage  in the structure. Experimental measurements are also presented.

 

Keywords: Concrete reinforcement, damage detection, electromechanical admittance, experimental measurements, finite element method, guided waves, PZT.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2655