Transferable Force Field for Carboxylate Esters: Application to Fatty Acid Methylic Ester Phase Equilibria Prediction

2012 ◽  
Vol 116 (10) ◽  
pp. 3239-3248 ◽  
Author(s):  
Nicolas Ferrando ◽  
Véronique Lachet ◽  
Anne Boutin
Keyword(s):  
Fatty Acid ◽  
Phase Equilibria ◽  
Force Field ◽  
Transferable Force Field

A Transferable Force Field To Predict Phase Equilibria and Surface Tension of Ethers and Glycol Ethers

2011 ◽  
Vol 115 (36) ◽  
pp. 10654-10664 ◽  
Author(s):  
Nicolas Ferrando ◽  
Véronique Lachet ◽  
Javier Pérez-Pellitero ◽  
Allan D. Mackie ◽  
Patrice Malfreyt ◽  
...  
Keyword(s):  
Surface Tension ◽  
Phase Equilibria ◽  
Force Field ◽  
Glycol Ethers ◽  
Transferable Force Field

TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites

2013 ◽  
Vol 117 (46) ◽  
pp. 24375-24387 ◽  
Author(s):  
Peng Bai ◽  
Michael Tsapatsis ◽  
J. Ilja Siepmann
Keyword(s):  
Phase Equilibria ◽  
Force Field

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

2009 ◽  
Vol 113 (20) ◽  
pp. 8814-8820 ◽  
Author(s):  
Almudena García-Sánchez ◽  
Conchi O. Ania ◽  
José B. Parra ◽  
David Dubbeldam ◽  
Thijs J. H. Vlugt ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Force Field ◽  
Carbon Dioxide Adsorption ◽  
Transferable Force Field

scholarly journals A transferable force field for CdS-CdSe-PbS-PbSe solid systems

2014 ◽  
Vol 141 (24) ◽  
pp. 244503 ◽  
Author(s):  
Zhaochuan Fan ◽  
Rik S. Koster ◽  
Shuaiwei Wang ◽  
Changming Fang ◽  
Anil O. Yalcin ◽  
...  
Keyword(s):  
Force Field ◽  
Transferable Force Field

Development of a force field for molecular simulation of the phase equilibria of perfluoromethylpropyl ether

2002 ◽  
Vol 100 (2) ◽  
pp. 265-272 ◽  
Author(s):  
H.-C. LI ◽  
C. MCCABEL ◽  
S. T. CUI ◽  
P. T. CUMMINGS ◽  
H. D. COCHRAN
Keyword(s):  
Phase Equilibria ◽  
Force Field ◽  
Molecular Simulation
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