Abstract
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.
Highlights
In recent years, the effect of externally applied fields of different kinds on the behaviour of crystals has become a more studied area, both in terms of the fundamentals and technological applications
From a more utilitarian viewpoint, a nonequilibrium molecular simulation acts as a pragmatic and predictive “molecular design” prototyping method, allowing for understanding a crystal’s response to electric fields and, the redesign and optimisation of crystalline materials’ field feedback characteristics and “resonance”. This exciting, enabling outlook shall be explored in the present review and ramifications digested vis-à-vis a final vision of how this area of out-of-equilibrium, external field endeavours can progress in the years and decades ahead in the context of crystalline materials science and engineering
In a further exciting work, Gharibeh et al studied microwave-induced temperature distributions across different atomic species in zeolites [27], providing more detailed and quantitative mechanistic views of how microwave field-driven athermal distributions arise from the standpoint of energy dissipation dynamics, and, as we shall reflect upon later, developments in NE-ab initio molecular dynamics (AIMD) and polarisable force fields have much to offer in terms of a future outlook for nonequilibrium molecular dynamics (NEMD) applied to crystals in general
Summary
The effect of externally applied fields of different kinds (e.g., acoustic, electric and electromagnetic) on the behaviour of crystals has become a more studied area, both in terms of the fundamentals and technological applications. From a more utilitarian viewpoint, a nonequilibrium molecular simulation acts as a pragmatic and predictive “molecular design” prototyping method, allowing for understanding a crystal’s response to electric fields and, the redesign and optimisation of crystalline materials’ field feedback characteristics and “resonance” (e.g., for polymorphic sequencing and selection). This exciting, enabling outlook shall be explored in the present review and ramifications digested vis-à-vis a final vision of how this area of out-of-equilibrium, external field endeavours can progress in the years and decades ahead in the context of crystalline materials science and engineering. Other important reviews have considered acoustic cavitation vis-à-vis the underlying mechanisms of “sono-crystal” phenomena induced by pressure waves [5]
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