Journal ArticleDOI
Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid
Rafael Maglia de Souza,Tuanan C. Lourenço,Leonardo J. A. Siqueira,Mikko Karttunen,Juarez L. F. Da Silva,Luís G. Dias +5 more
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TLDR
In this article, a coarse-grained force-field model was used to describe the thermodynamic and transport properties of sodium-ion for the particular case of cyanoborate-based ionic liquid using different molar fractions of sodium tetracyanoborate salt.About:
This article is published in Journal of Molecular Liquids.The article was published on 2021-09-15. It has received 9 citations till now. The article focuses on the topics: Sodium ion transport & Ionic liquid.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives
TL;DR: Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvent, appearing in a broad range of applications, such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others as discussed by the authors .
Posted Content
On coarse-graining by the Inverse Monte Carlo method: Dissipative Particle Dynamics simulations made to a precise tool in soft matter modeling
TL;DR: In this paper, Lyubartsev and Laaksonen proposed a coarse-graining strategy for linking micro- and mesoscales of soft matter systems based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics simulations, which are then used in coarsegrained dissipative particle dynamics (DPD) simulations.
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Fine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethaline.
TL;DR: In this article, the authors proposed the first general, transferable, and polarizable force field for molecular dynamics simulations of deep eutectic solvents (DESs).
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Molecular Dynamics Simulation Study of the Far-Infrared Spectrum of a Deep Eutectic Solvent.
TL;DR: In this article , a 1:2 mixture of choline chloride and ethylene glycol is calculated using classical molecular dynamics simulations and compared to experimental data, and the MD simulations were also utilized to investigate the effect on the FIR spectrum of adding water to the DES and switching to 1:1 composition.
References
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Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Journal ArticleDOI
Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
TL;DR: In this paper, a numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints is formulated, and the relations of constraint remain perfectly fulfilled at each step of the trajectory despite the approximate character of numerical integration.
Journal ArticleDOI
Canonical dynamics: Equilibrium phase-space distributions
TL;DR: The dynamical steady-state probability density is found in an extended phase space with variables x, p/sub x/, V, epsilon-dot, and zeta, where the x are reduced distances and the two variables epsilus-dot andZeta act as thermodynamic friction coefficients.