scholarly journals The frequency-domain infrared spectrum of ammonia encodes changes in molecular dynamics caused by a DC electric field

2019 ◽  
Vol 116 (47) ◽  
pp. 23444-23447 ◽  
Author(s):  
Youngwook Park ◽  
Hani Kang ◽  
Robert W. Field ◽  
Heon Kang
Keyword(s):  
Molecular Dynamics ◽  
Dipole Moment ◽  
Infrared Spectrum ◽  
Electric Field ◽  
Frequency Domain ◽  
External Electric Field ◽  
Quantitative Characteristics ◽  
Dc Electric Field ◽  
Minimum Potential ◽  
Tunneling Dynamics

Ammonia is special. It is nonplanar, yet in v = 1 of the umbrella mode (ν2) its inversion motion is faster than J = 0↔1 rotation. Does the simplicity of the Chemist's concept of an electric dipole moment survive the competition between rotation, inversion, and a strong external electric field? NH3 is a favorite pedagogical example of tunneling in a symmetric double-minimum potential. Tunneling is a dynamical concept, yet the quantitative characteristics of tunneling are expressed in a static, eigenstate-resolved spectrum. The inverting-umbrella tunneling motion in ammonia is both large amplitude and profoundly affected by an external electric field. We report how a uniquely strong (up to 108 V/m) direct current (DC) electric field causes a richly detailed sequence of reversible changes in the frequency-domain infrared spectrum (the v = 0→1 transition in the ν2 umbrella mode) of ammonia, freely rotating in a 10 K Ar matrix. Although the spectrum is static, encoded in it is the complete inter- and intramolecular picture of tunneling dynamics.

scholarly journals Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Peter Kraus ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Electric Fields ◽  
Liquid Interfaces ◽  
Ewald Summation ◽  
External Electric Fields ◽  
Simulation Cell ◽  
Dynamics Simulations

Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.<div>The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.</div><div>A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field.</div>

scholarly journals Передача крутящего момента проводящей частице с использованием силы Лоренца

2022 ◽  
Vol 56 (1) ◽  
pp. 76
Author(s):  
А.И. Грачев
Keyword(s):  
Dipole Moment ◽  
Electric Field ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Field Application ◽  
Conductive Particle ◽  
Particle Rotation ◽  
Dc Electric Field ◽  
First Time ◽  
Cylindrical Particles

In the paper the concept of conductive particle rotation in DC electric field with including the Lorentz force providing generation of electric dipole moment of the particle is for the first time discussed. Some models of the torque transfer to spherical and cylindrical particles based on of the Hall effect at usual geometry and with additional electric field application and also in the case of implementation of the photoelectromagnetic effect are presented.

scholarly journals Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field

2021 ◽  
Vol 23 (1) ◽  
pp. 597-606
Author(s):  
Victor Ponce ◽  
Diego E. Galvez-Aranda ◽  
Jorge M. Seminario
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Dynamics Simulations

Speciation at the SEI and SSE of a solid-state nanobattery.

scholarly journals The Role of Polarizabilities in the Fluorescence Behaviour of 4-cyano-N,N-dimethylaniline

1981 ◽  
Vol 36 (8) ◽  
pp. 868-875 ◽  
Author(s):  
Wolfram Baumann
Keyword(s):  
Dipole Moment ◽  
Electric Field ◽  
External Electric Field ◽  
Ground State ◽  
Permanent Dipole Moment ◽  
Reaction Field

Abstract The effect of an external electric field on the absorption and the double fluorescence of 4-cyano-N,N-dimethylaniline can be understood, taking into account reaction field induced polarizability effects. If a TICT state conformation emits the a-fiuorescence in dioxane, the permanent dipole moment in this state is only slightly larger than in the equilibrium ground state.

scholarly journals Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

2020 ◽  
Vol 11 (8) ◽  
pp. 2231-2242 ◽  
Author(s):  
Croix J. Laconsay ◽  
Ka Yi Tsui ◽  
Dean J. Tantillo
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

scholarly journals Molecular dynamics study on the coalescence and break-up behaviors of ionic droplets under DC electric field

2020 ◽  
Vol 312 ◽  
pp. 113195 ◽  
Author(s):  
Fenhong Song ◽  
Hu Niu ◽  
Jing Fan ◽  
Qicheng Chen ◽  
Gang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Dc Electric Field ◽  
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