Low-Frequency Spectra of 1-Methyl-3-octylimidazolium Tetrafluoroborate Mixtures with Methanol, Acetonitrile, and Dimethyl Sulfoxide: A Combined Study of Femtosecond Raman-Induced Kerr Effect Spectroscopy and Molecular Dynamics Simulations

2020 ◽  
Vol 124 (36) ◽  
pp. 7857-7871
Author(s):  
Masatoshi Ando ◽  
Masahiro Kawano ◽  
Atsuya Tashiro ◽  
Toshiyuki Takamuku ◽  
Hideaki Shirota
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Kerr Effect ◽  
Low Frequency ◽  
Frequency Spectra ◽  
Dynamics Simulations

Solvation of cholesterol in different solvents: a molecular dynamics simulation study

2020 ◽  
Vol 22 (3) ◽  
pp. 1154-1167 ◽  
Author(s):  
Khair Bux ◽  
Syed Tarique Moin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamical Properties ◽  
Dynamics Simulations

Molecular dynamics simulations were applied to an isolated cholesterol immersed in four different solvents of varying polarity, such as water, methanol, dimethyl sulfoxide and benzene, to gain insights into the structural and dynamical properties.

Molecular Dynamics Simulations of Low-Energy Atom-Surface Interactions

1992 ◽  
Vol 268 ◽  
Author(s):  
J. A. Sprague ◽  
C. M. Gilmore
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Film Growth ◽  
Low Frequency ◽  
Exchange Interactions ◽  
Low Energy ◽  
Growth Surface ◽  
Surface Exchange ◽  
Oriented Film ◽  
Dynamics Simulations

ABSTRACTMolecular dynamics simulations of the deposition of atoms on crystalline surfaces have been conducted using the embedded atom method. The following atom-substrate combinations have been employed: 0.1 - 40 eV Ag deposited on (111) and (100) Ag substrates; 0.1 eV Ag deposited on (100) Cu; and 0.1 eV Cu deposited on (100) Ag. The purpose of the calculations for Ag atoms deposited on Ag substrates was to investigate the effects of adatom arrival energy and substrate orientation on the interactions of low-energy atoms with crystal surfaces. The goal of tile Ag oil Cu and Cu on Ag calculations was to observe the mechanisms producing thepreviously-reported asymmetry in epitaxy for these systems. The Ag on Ag deposition simulations demonstrated that the effects of increased atom arrival energies in promoting layerby- layer film growth and producing diffuse substrate-filn interfaces (mixing) were basically the same on the (100) and (111) surfaces. At 0. 1 eV, representative of thennal evaporation, the degree of island formation on the (100) substrate was essentially tile same as previously reported for a (111) Ag substrate. At a given atom arrival energy between 10 and 40 eV, both the redistribution into full monolayers and the mixing by surface exchange interactions were seen to occur more readily on the close-packed (111) growth surface than on the more open (100) surface. The mixing was a stronger function of crystallographic orientation. Cu was observed to grow on (100) Ag as a (100)-oriented film, with the initial film layers transfonned essentially to the bcc structure by a Bain distortion, in agreement with various experimental results. The distortion of the film layers resulted in large-amplitude soft-mode (low-frequency) lattice vibrations. Ag was observed to grow on (100) Cu as a (111)-oriented film, as experimentally observed, with the <110>-type orientations of film and substrate parallel, as predicted by previous calculations of interfacial energy.

Dynamics in the BMIM PF6/acetonitrile mixtures observed by femtosecond optical Kerr effect and molecular dynamics simulations

2020 ◽  
Vol 22 (42) ◽  
pp. 24544-24554
Author(s):  
Kamil Polok ◽  
Matthieu Beisert ◽  
Adam Świątek ◽  
Nishith Maity ◽  
Piotr Piatkowski ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Kerr Effect ◽  
Optical Kerr Effect ◽  
Frequency Domains ◽  
Dynamics Simulations ◽  
Signal Time ◽  
Made In

We have measured the the optical Kerr effect signal time evolution up to 4 ns for mixtures of BMIM PF6 ionic liquid and acetonitrile. Analysis was made in the time and frequency domains with help of molecular dynamics simulations.

Sign in / Sign up

Export Citation Format

Share Document