Charge Transfer and Polarisability in Ionic Liquids

2021 ◽  
Author(s):  
Frederik Philippi ◽  
Kateryna Goloviznina ◽  
Zheng Gong ◽  
Sascha Gehrke ◽  
Barbara Kirchner ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Charge Transfer ◽  
Dynamic Properties ◽  
Md Simulations ◽  
Classical Molecular Dynamics

The practical use of ionic liquids (ILs) is benefiting from a growing understanding of the underpinning structural and dynamic properties, facilitated through classical molecular dynamics (MD) simulations. The predictive and...

Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: insight from classical molecular dynamics simulations and Voronoi tessellation analysis

2020 ◽  
Vol 22 (6) ◽  
pp. 3466-3480 ◽  
Author(s):  
Th. Dhileep N. Reddy ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Voronoi Tessellation ◽  
Md Simulations ◽  
Tetrabutylammonium Hydroxide ◽  
Classical Molecular Dynamics ◽  
Tetraethylammonium Hydroxide ◽  
Tetrapropylammonium Hydroxide ◽  
Dynamics Simulations

Microscopic structural and dynamic heterogeneities were investigated for three ionic liquids (ILs), tetraethylammonium hydroxide, tetrapropylammonium hydroxide, and tetrabutylammonium hydroxide employing classical molecular dynamics (MD) simulations.

Molecular Dynamics Study Of Si/Si3N4 Interface

1996 ◽  
Vol 446 ◽  
Author(s):  
Martina E. Bachlechner ◽  
Ingvar Ebbsjö ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Md Simulations ◽  
Electronic Structure Calculations ◽  
Interface Structure ◽  
Bond Bending ◽  
Three Body ◽  
Structure Calculations ◽  
Weber Potential

AbstractStructural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

scholarly journals Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

2017 ◽  
Vol 8 (4) ◽  
pp. 2597-2609 ◽  
Author(s):  
Kenley M. Pelzer ◽  
Álvaro Vázquez-Mayagoitia ◽  
Laura E. Ratcliff ◽  
Sergei Tretiak ◽  
Raymond A. Bair ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Charge Transport ◽  
Ab Initio ◽  
Organic Semiconductors ◽  
Multiscale Approach ◽  
Classical Approach ◽  
Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

An inelastic neutron scattering, Raman, far-infrared, and molecular dynamics study of the intermolecular dynamics of two ionic liquids

2020 ◽  
Vol 22 (16) ◽  
pp. 9074-9085 ◽  
Author(s):  
Thamires A. Lima ◽  
Vitor H. Paschoal ◽  
Rafael S. Freitas ◽  
Luiz F. O. Faria ◽  
Zhixia Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Power Spectrum ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Far Infrared ◽  
Md Simulations ◽  
Inelastic Neutron ◽  
Tetraalkylammonium Cations

The THz dynamics of ionic liquids based on tetraalkylammonium cations were investigated by a combined usage of inelastic neutron scattering (INS), Raman, and far-infrared (FIR) spectroscopies and the power spectrum calculated by molecular dynamics (MD) simulations.

scholarly journals Influence on ferric chloride aqueous solution caused by external electrostatic field: a molecular dynamics simulation study

RSC Advances ◽  
2018 ◽  
Vol 8 (68) ◽  
pp. 38706-38714 ◽  
Author(s):  
Shi Zhibo ◽  
Li Liyi ◽  
Han Yong ◽  
Bai Jie
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Ferric Chloride ◽  
Electrostatic Field ◽  
Simulation Study ◽  
Dynamic Properties ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Electrostatic Fields

A detailed analysis of structural properties and dynamic properties of ferric chloride aqueous solution under external electrostatic fields with different intensities was performed by molecular dynamics (MD) simulations.

Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization

2017 ◽  
Vol 19 (16) ◽  
pp. 10358-10370 ◽  
Author(s):  
Th. Dhileep N. Reddy ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Alkyl Group ◽  
Structure Dynamics ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Insight Into

This study is aimed at characterising the structure, dynamics and thermophysical properties of five alkylammonium carboxylate ionic liquids (ILs) from classical molecular dynamics simulations.

Molecular features contributing to the lower viscosity of phosphonium ionic liquids compared to their ammonium analogues

2015 ◽  
Vol 17 (31) ◽  
pp. 20205-20216 ◽  
Author(s):  
Laura Katharina Scarbath-Evers ◽  
Patricia A. Hunt ◽  
Barbara Kirchner ◽  
Douglas R. MacFarlane ◽  
Stefan Zahn
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Central Atom ◽  
Classical Molecular Dynamics ◽  
Molecular Features ◽  
Lower Viscosity ◽  
Dynamics Simulations ◽  
Phosphonium Ionic Liquids

Classical molecular dynamics simulations identify the size of the central atom and the angle flexibility as important molecular features contributing to the lower viscosity of phosphonium based ionic liquids compared to their ammonium analogues.

Force-field with Charge Transfer and Classical Molecular Dynamics Study for Metal-/Metal Oxide/Polyimide Interfaces

2008 ◽  
Author(s):  
Yoko Saito ◽  
Mariko Miyazaki ◽  
Tomio Iwasaki ◽  
Naoya Sasaki ◽  
Hongmei Jin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Metal Oxide ◽  
Force Field ◽  
Classical Molecular Dynamics ◽  
Metal Metal

scholarly journals Geometric Analysis of Alloreactive HLAα-Helices

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Reiner Ribarics ◽  
Rudolf Karch ◽  
Nevena Ilieva ◽  
Wolfgang Schreiner
Keyword(s):  
Molecular Dynamics ◽  
T Cells ◽  
Dynamic Properties ◽  
Peptide Binding ◽  
Geometric Analysis ◽  
Md Simulations ◽  
Binding Region ◽  
Functional Elements ◽  
Mhc Molecules ◽  
Spline Models

Molecular dynamics (MD) is a valuable tool for the investigation of functional elements in biomolecules, providing information on dynamic properties and processes. Previous work by our group has characterized static geometric properties of the two MHCα-helices comprising the peptide binding region recognized by T cells. We build upon this work and used several spline models to approximate the overall shape of MHCα-helices. We applied this technique to a series of MD simulations of alloreactive MHC molecules that allowed us to capture the dynamics of MHCα-helices’ steric configurations. Here, we discuss the variability of spline models underlying the geometric analysis with varying polynomial degrees of the splines.

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