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Title: Shock induced phase transition of water: Molecular dynamics investigation

Abstract

Molecular dynamics simulations were carried out using numerous force potentials to investigate the shock induced phenomenon of pure bulk liquid water. Partial phase transition was observed at single shock velocity of 4.0 km/s without requirement of any external nucleators. Change in thermodynamic variables along with radial distribution function plots and spectral analysis revealed for the first time in the literature, within the context of molecular dynamic simulations, the thermodynamic pathway leading to formation of ice VII from liquid water on shock loading. The study also revealed information for the first time in the literature about the statistical time-frame after passage of shock in which ice VII formation can be observed and variations in degree of crystallinity of the sample over the entire simulation time of 100 ns.

Authors:
 [1];  [2]
  1. Advanced Technology Development Center, Indian Institute of Technology Kharagpur, Kharagpur 721302 (India)
  2. Department of Civil Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721302 (India)
Publication Date:
OSTI Identifier:
22482498
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physics of Fluids (1994); Journal Volume: 28; Journal Issue: 2; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ICE; LIQUIDS; MOLECULAR DYNAMICS METHOD; PHASE TRANSFORMATIONS; SIMULATION; SPATIAL DISTRIBUTION; WATER

Citation Formats

Neogi, Anupam, E-mail: anupamneogi@atdc.iitkgp.ernet.in, and Mitra, Nilanjan, E-mail: nilanjan@civil.iitkgp.ernet.in. Shock induced phase transition of water: Molecular dynamics investigation. United States: N. p., 2016. Web. doi:10.1063/1.4941049.
Neogi, Anupam, E-mail: anupamneogi@atdc.iitkgp.ernet.in, & Mitra, Nilanjan, E-mail: nilanjan@civil.iitkgp.ernet.in. Shock induced phase transition of water: Molecular dynamics investigation. United States. doi:10.1063/1.4941049.
Neogi, Anupam, E-mail: anupamneogi@atdc.iitkgp.ernet.in, and Mitra, Nilanjan, E-mail: nilanjan@civil.iitkgp.ernet.in. 2016. "Shock induced phase transition of water: Molecular dynamics investigation". United States. doi:10.1063/1.4941049.
@article{osti_22482498,
title = {Shock induced phase transition of water: Molecular dynamics investigation},
author = {Neogi, Anupam, E-mail: anupamneogi@atdc.iitkgp.ernet.in and Mitra, Nilanjan, E-mail: nilanjan@civil.iitkgp.ernet.in},
abstractNote = {Molecular dynamics simulations were carried out using numerous force potentials to investigate the shock induced phenomenon of pure bulk liquid water. Partial phase transition was observed at single shock velocity of 4.0 km/s without requirement of any external nucleators. Change in thermodynamic variables along with radial distribution function plots and spectral analysis revealed for the first time in the literature, within the context of molecular dynamic simulations, the thermodynamic pathway leading to formation of ice VII from liquid water on shock loading. The study also revealed information for the first time in the literature about the statistical time-frame after passage of shock in which ice VII formation can be observed and variations in degree of crystallinity of the sample over the entire simulation time of 100 ns.},
doi = {10.1063/1.4941049},
journal = {Physics of Fluids (1994)},
number = 2,
volume = 28,
place = {United States},
year = 2016,
month = 2
}
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