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

Peng Bai; Michael Tsapatsis; J. Ilja Siepmann

doi:10.1021/jp4074224

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

The Journal of Physical Chemistry C ◽

10.1021/jp4074224 ◽

2013 ◽

Vol 117 (46) ◽

pp. 24375-24387 ◽

Cited By ~ 67

Author(s):

Peng Bai ◽

Michael Tsapatsis ◽

J. Ilja Siepmann

Keyword(s):

Phase Equilibria ◽

Force Field

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Transferability of cross-interaction pair potentials: Vapor-liquid phase equilibria of n-alkane/nitrogen mixtures using the TAMie force field

Fluid Phase Equilibria ◽

10.1016/j.fluid.2017.09.024 ◽

2018 ◽

Vol 456 ◽

pp. 124-130 ◽

Cited By ~ 6

Author(s):

Christian Waibel ◽

Rolf Stierle ◽

Joachim Gross

Keyword(s):

Liquid Phase ◽

Phase Equilibria ◽

Force Field ◽

Pair Potentials ◽

Vapor Liquid

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Polarizable Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Ethers, n-Alkanes, and Nitrogen

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01238 ◽

2019 ◽

Vol 15 (4) ◽

pp. 2561-2573 ◽

Cited By ~ 1

Author(s):

Christian Waibel ◽

Joachim Gross

Keyword(s):

Phase Equilibria ◽

Force Field ◽

Mie Potential

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

Molecular Physics ◽

10.1080/00268970110086336 ◽

2002 ◽

Vol 100 (2) ◽

pp. 265-272 ◽

Cited By ~ 12

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

The Journal of Physical Chemistry B ◽

10.1021/jp212060u ◽

2012 ◽

Vol 116 (10) ◽

pp. 3239-3248 ◽

Cited By ~ 24

Author(s):

Nicolas Ferrando ◽

Véronique Lachet ◽

Anne Boutin

Keyword(s):

Fatty Acid ◽

Phase Equilibria ◽

Force Field ◽

Transferable Force Field

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Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Aldehydes, Ketones, and Small Cyclic Alkanes

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.6b02182 ◽

2016 ◽

Vol 55 (46) ◽

pp. 12123-12132 ◽

Cited By ~ 16

Author(s):

Dominik Weidler ◽

Joachim Gross

Keyword(s):

Phase Equilibria ◽

Force Field ◽

Cyclic Alkanes ◽

Mie Potential

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Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman

The Journal of Physical Chemistry B ◽

10.1021/jp903110e ◽

2009 ◽

Vol 113 (30) ◽

pp. 10292-10297 ◽

Cited By ~ 21

Author(s):

Nandhini Sokkalingam ◽

Ganesh Kamath ◽

Maria Coscione ◽

Jeffrey J. Potoff

Keyword(s):

Phase Equilibria ◽

Force Field

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Phase equilibria of binary mixtures with alkanes, ketones, and esters based on the Transferable Anisotropic Mie force field

Fluid Phase Equilibria ◽

10.1016/j.fluid.2019.02.009 ◽

2019 ◽

Vol 490 ◽

pp. 123-132 ◽

Cited By ~ 2

Author(s):

Dominik Weidler ◽

Joachim Gross

Keyword(s):

Phase Equilibria ◽

Force Field ◽

Binary Mixtures

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

The Journal of Physical Chemistry B ◽

10.1021/jp203278t ◽

2011 ◽

Vol 115 (36) ◽

pp. 10654-10664 ◽

Cited By ~ 37

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

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Extension of the TraPPE-UA force field to the simulation of vapor–liquid phase equilibria of vinyl acetate system

Journal of Molecular Liquids ◽

10.1016/j.molliq.2015.06.026 ◽

2015 ◽

Vol 209 ◽

pp. 520-525 ◽

Cited By ~ 7

Author(s):

Xiuqin Dong ◽

Xiaoxiao Guan ◽

Yuan Jiang ◽

Jing Ma ◽

Minhua Zhang

Keyword(s):

Liquid Phase ◽

Phase Equilibria ◽

Force Field ◽

Vinyl Acetate ◽

Vapor Liquid

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Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

Molecular Physics ◽

10.1080/00268979709482631 ◽

1997 ◽

Vol 90 (3) ◽

pp. 495-497

Author(s):

CLAUDIO ESPOSTI ◽

FILIPPO TAMASSIA ◽

CRISTINA PUZZARINI ◽

RICCARDO TARRONI ◽

ZDENEK ZELINGER

Keyword(s):

Infrared Spectroscopy ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Spectroscopic Data ◽

Cyanogen Bromide ◽

Millimetre Wave ◽

Anharmonic Force

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