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

Crystals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1405
Author(s):  
Niall J. English
Keyword(s):  
Molecular Simulation ◽  
Electric Fields ◽  
Molecular Design ◽  
Phenomenological Theory ◽  
Relaxation Processes ◽  
Natural Phenomena ◽  
Crystal State ◽  
Broad Array ◽  
Industrial Operations ◽  
Theory State

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.

scholarly journals Molecular Simulation of Crystallisation in External Electric Fields: A Review

Crystals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 316
Author(s):  
Niall J. English
Keyword(s):  
Molecular Simulation ◽  
Electric Fields ◽  
Driving Forces ◽  
Molecular Design ◽  
State Of The Art ◽  
Industrial Applications ◽  
Natural Phenomena ◽  
Underlying Mechanisms ◽  
Applied Fields ◽  
The Universe

Elucidating the underlying mechanisms of molecular solidification in both homo- and hetero-geneous systems is of paramount importance for a large swathe of natural phenomena (whether on Earth or throughout the Universe), as well as a whole litany of industrial processes. One lesser-studied aspect of these disorder-order transitions is the effect of external applied fields, shifting both thermodynamic driving forces and underlying kinetics, and, indeed, fundamental mechanisms themselves. Perhaps this is nowhere more apparent than in the case of externally-applied electric fields, where there has been a gradually increasing number of reports in recent years of electro-manipulated crystallisation imparted by such electric fields. Drawing motivations from both natural phenomena, state-of-the-art experiments and, indeed, industrial applications, this review focusses on how non-equilibrium molecular simulation has helped to elucidate crystallisation phenomena from a microscopic perspective, as well as offering an important, predictive molecular-design approach with which to further refine in-field-crystallisation operations.

scholarly journals Исследование релаксационных и переходных процессов в сегнетопьезокерамике с использованием метода импедансной спектроскопии

2020 ◽  
Vol 46 (8) ◽  
pp. 14
Author(s):  
И.А. Швецов ◽  
М.А. Луговая ◽  
Н.А. Швецова ◽  
Е.И. Петрова ◽  
А.Н. Рыбянец
Keyword(s):  
Comparative Analysis ◽  
Impedance Spectroscopy ◽  
Electric Fields ◽  
Physical Interpretation ◽  
Dielectric Constants ◽  
Ferroelectric Ceramics ◽  
Precision Measurements ◽  
Relaxation Processes ◽  
Dc Electric Field

A new method for studying relaxation and transient processes in ferroelectric ceramics under the influence of dc electric field is proposed. Precision measurements of time dependences of complex dielectric constants of ferroelectric ceramics in the region of weak electric fields were carried out using the method of impedance spectroscopy. A comparative analysis of various methods for characterization of relaxation processes in ferroelectric ceramics is carried out. A physical interpretation of the results is proposed.

scholarly journals Active molecular plasmonics: tuning surface plasmon resonances by exploiting molecular dimensions

Nanophotonics ◽  
2015 ◽  
Vol 4 (1) ◽  
pp. 186-197 ◽  
Author(s):  
Kai Chen ◽  
Eunice Sok Ping Leong ◽  
Michael Rukavina ◽  
Tadaaki Nagao ◽  
Yan Jun Liu ◽  
...  
Keyword(s):  
Electric Fields ◽  
Self Assembly ◽  
Molecular Design ◽  
Research Area ◽  
Metal Nanostructures ◽  
Surface Plasmon Resonances ◽  
Challenges And Opportunities ◽  
New Research ◽  
New Applications ◽  
External Stimuli

Abstract:Molecular plasmonics explores and exploits the molecule–plasmon interactions on metal nanostructures to harness light at the nanoscale for nanophotonic spectroscopy and devices. With the functional molecules and polymers that change their structural, electrical, and/or optical properties in response to external stimuli such as electric fields and light, one can dynamically tune the plasmonic properties for enhanced or new applications, leading to a new research area known as active molecular plasmonics (AMP). Recent progress in molecular design, tailored synthesis, and self-assembly has enabled a variety of scenarios of plasmonic tuning for a broad range of AMP applications. Dimension (i.e., zero-, two-, and threedimensional) of the molecules on metal nanostructures has proved to be an effective indicator for defining the specific scenarios. In this review article, we focus on structuring the field of AMP based on the dimension of molecules and discussing the state of the art of AMP. Our perspective on the upcoming challenges and opportunities in the emerging field of AMP is also included.

scholarly journals Renewable lubricants with tailored molecular architecture

2019 ◽  
Vol 5 (2) ◽  
pp. eaav5487 ◽  
Author(s):  
Sibao Liu ◽  
Tyler R. Josephson ◽  
Abhay Athaley ◽  
Qile P. Chen ◽  
Angela Norton ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Functional Groups ◽  
Specific Energy ◽  
Energy Efficient ◽  
Molecular Design ◽  
Carbon Number ◽  
Molecular Architecture ◽  
Site Specific ◽  
Natural Oils ◽  
Branched Alkanes

We present a strategy to synthesize three types of renewable lubricant base oils with up to 90% yield using 2-alkylfurans, derived from nonfood biomass, and aldehydes, produced from natural oils or biomass through three chemistries: hydroxyalkylation/alkylation (HAA), HAA followed by hydrogenation, and HAA followed by hydrodeoxygenation. These molecules consist of (i) furan rings, (ii) saturated furan rings, and (iii) deoxygenated branched alkanes. The structures of these molecules can be tailored in terms of carbon number, branching length, distance between branches, and functional groups. The site-specific, energy-efficient C–C coupling chemistry in oxygenated biomass compounds, unmatched in current refineries, provides tailored structure and tunable properties. Molecular simulation demonstrates the ability to predict properties in agreement with experiments, proving the potential for molecular design.

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