Effects of Back Pressure on Condensed-Phase Properties Within Supercritical Ethylene Jets

41st AIAA Fluid Dynamics Conference and Exhibit ◽

10.2514/6.2011-3906 ◽

2011 ◽

Author(s):

Kuo-Cheng Lin ◽

Michael Ryan ◽

Campbell Carter ◽

Alec Sandy ◽

Suresh Narayanan ◽

...

Keyword(s):

Condensed Phase ◽

Back Pressure ◽

Phase Properties

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Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials

Fluid Phase Equilibria ◽

10.1016/s0378-3812(01)00463-0 ◽

2001 ◽

Vol 185 (1-2) ◽

pp. 129-137 ◽

Cited By ~ 64

Author(s):

Peter Politzer ◽

Jane S. Murray

Keyword(s):

Condensed Phase ◽

Computational Prediction ◽

Electrostatic Potentials ◽

Molecular Surface ◽

Statistical Characterization ◽

Surface Electrostatic Potentials ◽

Phase Properties

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Some cluster and condensed-phase properties of light elements: B to P

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)63:3<695::aid-qua11>3.0.co;2-4 ◽

1997 ◽

Vol 63 (3) ◽

pp. 695-707

Author(s):

N. H. March

Keyword(s):

Condensed Phase ◽

Light Elements ◽

Phase Properties

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Phase Equilibria and Condensed Phase Properties of Fluorinated Alkanes via First Principles Simulations

ChemistrySelect ◽

10.1002/slct.201701972 ◽

2017 ◽

Vol 2 (36) ◽

pp. 11969-11976 ◽

Cited By ~ 2

Author(s):

Himanshu Goel ◽

Zachary W. Windom ◽

Charles L. Butler ◽

Neeraj Rai

Keyword(s):

Phase Equilibria ◽

Condensed Phase ◽

First Principles ◽

Phase Properties

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Evidence for cluster ion structure and condensed-phase properties in the gas-phase cluster ion distributions from methylenenitramine telomers

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39850000045 ◽

1985 ◽

pp. 45 ◽

Cited By ~ 4

Author(s):

Joseph E. Campana ◽

Robert J. Doyle

Keyword(s):

Gas Phase ◽

Condensed Phase ◽

Ion Structure ◽

Ion Distributions ◽

Phase Cluster ◽

Cluster Ion ◽

Phase Properties

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Condensed-phase properties of n-alkyl-amines from molecular dynamics simulations using charge equilibration force fields

Journal of Molecular Liquids ◽

10.1016/j.molliq.2008.04.004 ◽

2008 ◽

Vol 142 (1-3) ◽

pp. 32-40 ◽

Cited By ~ 16

Author(s):

Brad A. Bauer ◽

Sandeep Patel

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Force Fields ◽

Charge Equilibration ◽

Alkyl Amines ◽

Dynamics Simulations ◽

Phase Properties

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Condensed phase properties of n-pentadecane emerging from application of biomolecular force fields

Acta Biochimica Polonica ◽

10.18388/abp.2020_5414 ◽

2020 ◽

Author(s):

Maciej Bratek ◽

Anna Wójcik-Augustyn ◽

Adrian Kania ◽

Jan Majta ◽

Krzysztof Murzyn

Keyword(s):

Force Field ◽

Condensed Phase ◽

Chemical Structure ◽

Computer Modelling ◽

Hydrocarbon Chains ◽

Linear Alkanes ◽

Molecular Modelling Studies ◽

Modelling Studies ◽

Force Field Parameters ◽

Phase Properties

For over 20 years, the OPLS-All Atom (OPLS-AA) force field has been efficiently used in molecular modelling studies of proteins, carbohydrates and nucleic acids. OPLS-AA is successfully applied in computer modelling of many organic compounds, including decane and shorter alkanes, but it fails when employed for longer linear alkanes, whose chemical structure corresponds to hydrocarbon tails in phospholipids constituting cellular membranes. There have been several attempts to address this problem. In this work we compare the ability to reproduce various condensed phase properties by six distinct sets of force field parameters which can be assigned to phospholipid hydrocarbon chains. In this comparison, we include three alternative sets of the OPLS-AA force field, as well as the commonly used CHARMM C36, Slipids, and Berger lipids’ parameters.

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