Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium

Mapping Intimacies ◽

10.33774/chemrxiv-2021-zsf8s ◽

2021 ◽

Author(s):

Larissa Schaper ◽

Julian Keupp ◽

Rochus Schmid

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Pressure Medium ◽

Dynamics Simulations

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RDX Compression, α→ γ Phase Transition, and Shock Hugoniot Calculations from Density-Functional-Theory-Based Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b06415 ◽

2016 ◽

Vol 120 (35) ◽

pp. 19547-19557 ◽

Author(s):

Dan C. Sorescu ◽

Betsy M. Rice

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Functional Theory ◽

Shock Hugoniot ◽

Dynamics Simulations

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Molecular dynamics simulations of solid–liquid phase transition in small water aggregates

Computational Materials Science ◽

10.1016/j.commatsci.2004.11.015 ◽

2006 ◽

Vol 36 (1-2) ◽

pp. 166-170 ◽

Author(s):

Andrei V. Egorov ◽

Elena N. Brodskaya ◽

Aatto Laaksonen

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Liquid Phase ◽

Molecular Dynamics Simulations ◽

Liquid Phase Transition ◽

Small Water ◽

Dynamics Simulations ◽

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Fluid-solid phase transition of n-alkane mixtures: Coarse-grained molecular dynamics simulations and diffusion-ordered spectroscopy nuclear magnetic resonance

Scientific Reports ◽

10.1038/s41598-018-37799-7 ◽

2019 ◽

Vol 9 (1) ◽

Author(s):

S. Shahruddin ◽

G. Jiménez-Serratos ◽

G. J. P. Britovsek ◽

O. K. Matar ◽

E. A. Müller

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Solid Phase ◽

Coarse Grained ◽

Solid Phase Transition ◽

Dynamics Simulations ◽

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Molecular dynamics simulations of phase transition of lamellar lipid membrane in water under an electric field

Soft Matter ◽

10.1039/c0sm00555j ◽

2011 ◽

Vol 7 (1) ◽

pp. 147-152 ◽

Author(s):

Sheng Sun ◽

Joseph T. Y. Wong ◽

Tong-Yi Zhang

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Electric Field ◽

Molecular Dynamics Simulations ◽

Lipid Membrane ◽

Dynamics Simulations

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Effect of methanol on the phase-transition properties of glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulations: In quest of the biphasic effect

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2014.10.017 ◽

2015 ◽

Vol 55 ◽

pp. 85-104 ◽

Author(s):

Monika Laner ◽

Philippe H. Hünenberger

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayers ◽

Biphasic Effect ◽

Dynamics Simulations

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Molecular dynamics simulations on the phase transition of simple non-polar fluids under nanometre confinement

Proceedings of the Institution of Mechanical Engineers Part N Journal of Nanoengineering and Nanosystems ◽

10.1177/1740349911403361 ◽

2010 ◽

Vol 224 (1-2) ◽

pp. 69-77

Author(s):

Y Lei ◽

Y Leng

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Polar Fluids ◽

Dynamics Simulations

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Applications of path-integral molecular dynamics simulations to phase transition problems

Chinese Science Bulletin (Chinese Version) ◽

10.1360/n972015-00136 ◽

2015 ◽

Vol 60 (30) ◽

pp. 2824-2832

Author(s):

XinZheng LI ◽

YeXin FENG ◽

Ji CHEN ◽

EnGe WANG

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Path Integral ◽

Dynamics Simulations

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THERMODYNAMICAL PROPERTIES OF SODIUM MICROCLUSTERS

International Journal of Modern Physics B ◽

10.1142/s0217979205031481 ◽

2005 ◽

Vol 19 (15n17) ◽

pp. 2657-2662 ◽

Author(s):

F. S. ZHANG ◽

F. WANG

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Tight Binding ◽

Thermodynamical Properties ◽

Dynamics Simulations

Isomerization, pseudo-rotation and phase transition in sodium microclusters Nan are investigated for several sizes ( n =4, 8, and 20) using distance dependent tight-binding molecular dynamics simulations with a particular attention to Na4.

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Elucidating the mechanisms of nanodiamond-promoted structural disruption of crystallised lipid

Soft Matter ◽

10.1039/c6sm01155a ◽

2016 ◽

Vol 12 (40) ◽

pp. 8338-8347 ◽

Author(s):

Zak E. Hughes ◽

Tiffany R. Walsh

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transition Temperatures ◽

Phase Transition Temperatures ◽

Dynamics Simulations ◽

Structural Disruption

Molecular dynamics simulations predict that a combination of sodium dodecylbenzene sulphonate surfactant molecules and nanodiamonds are able to induce a lowering of the phase transition temperatures of tristearin bilayers.

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Polyacrylamide “revisited”: UCST-type reversible thermoresponsive properties in aqueous alcoholic solutions

Soft Matter ◽

10.1039/c7sm02424j ◽

2018 ◽

Vol 14 (8) ◽

pp. 1336-1343 ◽

Author(s):

Asad Asadujjaman ◽

Tiago Espinosa de Oliveira ◽

Debashish Mukherji ◽

Annabelle Bertin

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Alcohol Mixtures ◽

Dynamics Simulations ◽

Transition Behaviour ◽

Polyacrylamide shows experimentally a UCST-type phase transition behaviour in water/alcohol mixtures, which was confirmed by molecular dynamics simulations.

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