Structure and equation of state of a long chain amphiphile monolayer adsorbed on ice Ih: A molecular dynamics study

1996 ◽  
Vol 104 (4) ◽  
pp. 1684-1692 ◽  
Author(s):  
Kyle‐Pierre Bell ◽  
Stuart A. Rice
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Long Chain

Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2872-2882
Author(s):  
Muhammad Anwar ◽  
Richard S. Graham
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Direct Observation ◽  
Dynamics Simulations ◽  
Long Chain ◽  
Long Chains

Modelling of flow-induced nucleation in polymers suggest that long chains are enriched in nuclei, relative to their melt concentration.

scholarly journals Measurement of the sound velocity of shock compressed water

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Hua Shu ◽  
Jiangtao Li ◽  
Yucheng Tu ◽  
Junjian Ye ◽  
Junyue Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Equation Of State ◽  
Liquid Water ◽  
Diamond Anvil Cell ◽  
Quantum Molecular Dynamics ◽  
Laser Shock ◽  
Diamond Anvil ◽  
Ionization Processes ◽  
Sound Velocities

AbstractThe sound velocities of water in the Hugoniot states are investigated by laser shock compression of precompressed water in a diamond anvil cell. The obtained sound velocities in the off-Hugoniot region of liquid water at precompressed conditions are used to test the predictions of quantum molecular dynamics (QMD) simulations and the SESAME equation-of-state (EOS) library. It is found that the prediction of QMD simulations agrees with the experimental data while the prediction of SESAME EOS library underestimates the sound velocities probably due to its improper accounting for the ionization processes.

Molecular dynamics studies of CaAl2Si2O8 liquid. Part II: Equation of state and a thermodynamic model

2009 ◽  
Vol 73 (22) ◽  
pp. 6937-6951 ◽  
Author(s):  
Mark S. Ghiorso ◽  
Dean Nevins ◽  
Ian Cutler ◽  
Frank J. Spera
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Thermodynamic Model ◽  
Liquid Part

Equation of state of water based on the SCAN meta-GGA density functional

2020 ◽  
Vol 22 (8) ◽  
pp. 4626-4631 ◽  
Author(s):  
Gang Zhao ◽  
Shuyi Shi ◽  
Huijuan Xie ◽  
Qiushuang Xu ◽  
Mingcui Ding ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
State Of Water ◽  
Water Based ◽  
Dynamics Simulations ◽  
Better Than

By ab initio molecular dynamics simulations, the newly developed SCAN meta-GGA functional is proved better than the widely used PBE-GGA functional in describing the equation of state of water.

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