Molecular Simulation of External Electric Fields on the Crystal State: A Perspective

Unpacking the mechanistic insights into how externally applied electric fields affect the physicochemical properties of crystals represents a challenge of great importance for a plethora of natural phenomena, in addition to a broad array of industrial operations and technologies. As such, the key go...

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Auteur principal:	Niall J. English
Format:	article
Langue:	EN
Publié:	MDPI AG 2021
Sujets:	crystals electric fields molecular simulation Crystallography QD901-999
Accès en ligne:	https://doaj.org/article/5073d0ebbec84e379eb04d436e70a6bb
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id	oai:doaj.org-article:5073d0ebbec84e379eb04d436e70a6bb
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spelling	oai:doaj.org-article:5073d0ebbec84e379eb04d436e70a6bb2021-11-25T17:19:27ZMolecular Simulation of External Electric Fields on the Crystal State: A Perspective10.3390/cryst111114052073-4352https://doaj.org/article/5073d0ebbec84e379eb04d436e70a6bb2021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4352/11/11/1405https://doaj.org/toc/2073-4352Unpacking the mechanistic insights into how externally applied electric fields affect the physicochemical properties of crystals represents a challenge of great importance for a plethora of natural phenomena, in addition to a broad array of industrial operations and technologies. As such, the key goals in such field effect studies centre around how thermodynamic and kinetic relaxation processes in crystals are affected, including charge carrier conduction and energy transfer processes, and this is a very recent area of fundamental scrutiny. Indeed, in recent years, there has been a steadily mounting number of reports of field-manipulated crystal-state phenomena. Taking as the background a range of natural phenomena, phenomenological theory, state-of-the-art experiments and technological observations, the present review examines the role of nonequilibrium molecular simulation in its scrutiny of intra-crystal phenomena from an atomistic viewpoint, in addition to providing a framework for a predictive molecular design philosophy by which to refine field crystal understanding.Niall J. EnglishMDPI AGarticlecrystalselectric fieldsmolecular simulationCrystallographyQD901-999ENCrystals, Vol 11, Iss 1405, p 1405 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	crystals electric fields molecular simulation Crystallography QD901-999
spellingShingle	crystals electric fields molecular simulation Crystallography QD901-999 Niall J. English Molecular Simulation of External Electric Fields on the Crystal State: A Perspective
description	Unpacking the mechanistic insights into how externally applied electric fields affect the physicochemical properties of crystals represents a challenge of great importance for a plethora of natural phenomena, in addition to a broad array of industrial operations and technologies. As such, the key goals in such field effect studies centre around how thermodynamic and kinetic relaxation processes in crystals are affected, including charge carrier conduction and energy transfer processes, and this is a very recent area of fundamental scrutiny. Indeed, in recent years, there has been a steadily mounting number of reports of field-manipulated crystal-state phenomena. Taking as the background a range of natural phenomena, phenomenological theory, state-of-the-art experiments and technological observations, the present review examines the role of nonequilibrium molecular simulation in its scrutiny of intra-crystal phenomena from an atomistic viewpoint, in addition to providing a framework for a predictive molecular design philosophy by which to refine field crystal understanding.
format	article
author	Niall J. English
author_facet	Niall J. English
author_sort	Niall J. English
title	Molecular Simulation of External Electric Fields on the Crystal State: A Perspective
title_short	Molecular Simulation of External Electric Fields on the Crystal State: A Perspective
title_full	Molecular Simulation of External Electric Fields on the Crystal State: A Perspective
title_fullStr	Molecular Simulation of External Electric Fields on the Crystal State: A Perspective
title_full_unstemmed	Molecular Simulation of External Electric Fields on the Crystal State: A Perspective
title_sort	molecular simulation of external electric fields on the crystal state: a perspective
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/5073d0ebbec84e379eb04d436e70a6bb
work_keys_str_mv	AT nialljenglish molecularsimulationofexternalelectricfieldsonthecrystalstateaperspective
_version_	1718412470399270912

Molecular Simulation of External Electric Fields on the Crystal State: A Perspective

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