Molecular dynamics simulation of liquid water along the coexistence curve: Hydrogen bonds and vibrational spectra

1996 ◽  
Vol 105 (2) ◽  
pp. 639-649 ◽  
Author(s):  
J. Martí ◽  
J. A. Padro ◽  
E. Guàrdia
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Bonds ◽  
Vibrational Spectra ◽  
Liquid Water ◽  
Coexistence Curve ◽  
Dynamics Simulation

scholarly journals Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

2019 ◽  
Vol 21 (1) ◽  
pp. 409-417 ◽  
Author(s):  
Daniel C. Elton ◽  
Michelle Fritz ◽  
Marivi Fernández-Serra
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Path Integral ◽  
Liquid Water ◽  
Density Functional ◽  
Energy Surface ◽  
Dynamics Simulation ◽  
Functional Theory

We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.

Molecular dynamics simulation insight into the temperature dependence and healing mechanism of an intrinsic self-healing polyurethane elastomer

2020 ◽  
Vol 22 (31) ◽  
pp. 17620-17631
Author(s):  
Xianling Chen ◽  
Jing Zhu ◽  
Yanlong Luo ◽  
Jun Chen ◽  
Xiaofeng Ma ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Bonds ◽  
Molecular Diffusion ◽  
Healing Process ◽  
The Self ◽  
Dynamics Simulation ◽  
Polyurethane Elastomer ◽  
Self Healing ◽  
Insight Into

The changes in the type and number of hydrogen bonds as well as the microscopic behavior of molecular diffusion in the self-healing process of polyurethane are revealed.

scholarly journals Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

2015 ◽  
Vol 142 (14) ◽  
pp. 144111 ◽  
Author(s):  
Andrea Zen ◽  
Ye Luo ◽  
Guglielmo Mazzola ◽  
Leonardo Guidoni ◽  
Sandro Sorella
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Quantum Monte Carlo ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

Car–Parrinello molecular dynamics simulation of the calcium ion in liquid water

2003 ◽  
Vol 369 (1-2) ◽  
pp. 159-164 ◽  
Author(s):  
Mor M. Naor ◽  
Keith Van Nostrand ◽  
Christoph Dellago
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Water ◽  
Calcium Ion ◽  
Dynamics Simulation
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