A novel molecular simulation method for evaluating the endothermic transition of amylose recrystallite

2009 ◽  
Vol 229 (6) ◽  
pp. 853-858 ◽  
Author(s):  
Yaoqi Tian ◽  
Yin Li ◽  
Zhengyu Jin ◽  
Xueming Xu
Keyword(s):  
Molecular Simulation ◽  
Simulation Method ◽  
Endothermic Transition

Toward a robust and general molecular simulation method for computing solid-liquid coexistence

2005 ◽  
Vol 122 (1) ◽  
pp. 014115 ◽  
Author(s):  
David M. Eike ◽  
Joan F. Brennecke ◽  
Edward J. Maginn
Keyword(s):  
Molecular Simulation ◽  
Simulation Method ◽  
Solid Liquid

Building of Poly(Imino Ketone) Chains Model via Molecular Simulation

2011 ◽  
Vol 117-119 ◽  
pp. 1306-1309
Author(s):  
Guan Jun Chang ◽  
Yi Xu ◽  
Hong Ju Hu ◽  
Li Dong Wei ◽  
Shang Fei Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Mechanics ◽  
Molecular Simulation ◽  
Single Molecule ◽  
Three Dimensional ◽  
Periodic Boundary Conditions ◽  
Simulation Method ◽  
Chain Model ◽  
Aggregation State ◽  
Material Studio

Based on different aromatic dibromides and diamines, using Material Studio software and molecular simulation method, Poly(imino ketone) (PIK), Poly(imino ketone ketone) (PIKK), Poly(imino imino ketone) (PIIK), Poly(imino imino ketone ketone) (PIIKK), Flourene-PIIK and Naphthyl-PIIK, respectively, were designed as six different structures of polymers. And through the method of molecular mechanics and molecular dynamics the single-molecule polymer chain model and the aggregation-state model with three-dimensional periodic boundary conditions would be built. Theoretically, the established model has been verified availably after optimization based on molecular mechanics and molecular dynamics.

scholarly journals New Molecular Simulation Method To Determine Both Aluminum and Cation Location in Cationic Zeolites

2017 ◽  
Vol 29 (2) ◽  
pp. 513-523 ◽  
Author(s):  
Marie Jeffroy ◽  
Carlos Nieto-Draghi ◽  
Anne Boutin
Keyword(s):  
Molecular Simulation ◽  
Simulation Method

Thermomechanical Analysis of Poly (Bisphenol-A Carbonate) Performance and Molecular Simulation

2013 ◽  
Vol 781-784 ◽  
pp. 576-579
Author(s):  
Xiu Juan Wang ◽  
Xiu Ting Zheng ◽  
Meng Song ◽  
Xiu Ying Zhao ◽  
Si Zhu Wu
Keyword(s):  
Molecular Structure ◽  
Mechanical Properties ◽  
Thermal Stability ◽  
Bisphenol A ◽  
Molecular Simulation ◽  
Simulation Method ◽  
Thermomechanical Analysis ◽  
Optical Performance ◽  
Different Types ◽  
Simulation Results

This work studied the influence of different molecular structure of polycarbonate on its properties. Different types of polycarbonate molecular chain models were built by molecular simulation method. By combining experimental and molecular dynamic simulation results, it is concluded that the polycarbonate-OQ2720 has better thermal stability, mechanical properties and optical performance, which is a better choice for aviation materials and manufacturing process.

scholarly journals Ensemble-Biased Metadynamics: A Molecular Simulation Method to Sample Experimental Distributions

2015 ◽  
Vol 108 (12) ◽  
pp. 2779-2782 ◽  
Author(s):  
Fabrizio Marinelli ◽  
José D. Faraldo-Gómez
Keyword(s):  
Molecular Simulation ◽  
Simulation Method

Extending a Hybrid Continuum-Molecular Simulation Method to Solve the Micro/Nanoscale Gas Mixing Problems

2018 ◽  
Author(s):  
Moslem Sabouri ◽  
Masoud Darbandi ◽  
Gerry E. Schneider
Keyword(s):  
Molecular Simulation ◽  
Hybrid Method ◽  
Hybrid Simulation ◽  
Simulation Method ◽  
Specific Work ◽  
Gas Mixing ◽  
Mixture Flow ◽  
Flow Simulations ◽  
Statistical Fluctuations ◽  
Continuum Breakdown

Despite vast efforts in developing hybrid continuum-molecular methods, there has been no specific work focused on the gas mixture flow simulations including the mixing and/or separation of species. In present study, we extend a hybrid method to analyze such phenomena suitably and study the gas mixing problems in micro/nano length scales reliably. The results of current hybrid simulations are compared against the results of full-molecular simulations to evaluate the physical accuracy of developed hybrid method. The effect of continuum breakdown criterion is investigated to find out the achieved accuracy of developed hybrid simulation method from different perspectives. The current results indicate that using a reasonable breakdown parameter can result in very good physical accuracy. The results also indicate that using the hybrid simulation can be quite effective to avoid the statistical fluctuations, which are inherent to the molecular simulation methods.

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