Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales

2017 ◽  
Vol 19 (42) ◽  
pp. 28604-28609 ◽  
Author(s):  
Gabriel Kabbe ◽  
Christian Dreßler ◽  
Daniel Sebastiani
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Charge Transport ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Excess Charge ◽  
Aqueous Systems ◽  
Proton Mobility

Development of a combined molecular dynamics/kinetic Monte Carlo scheme for the modeling of excess charge transport in water.

Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl–water interface

2014 ◽  
Vol 16 (41) ◽  
pp. 22545-22554 ◽  
Author(s):  
Jian-Cheng Chen ◽  
Bernhard Reischl ◽  
Peter Spijker ◽  
Nico Holmberg ◽  
Kari Laasonen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Water Interface ◽  
Kinetic Monte Carlo Simulations

We have used ab initio molecular dynamics (AIMD) and Kinetic Monte Carlo simulations to study the interaction of water with the NaCl surface.

Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells

2021 ◽  
Author(s):  
Tobias Koch ◽  
Jim-Martin Bachmann ◽  
Tobias Lettmann ◽  
Nikos Doltsinis
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Solar Cell ◽  
Charge Transport ◽  
Organic Solar Cells ◽  
Bulk Heterojunction ◽  
Kinetic Monte Carlo ◽  
Coarse Grained ◽  
Bulk Heterojunction Solar Cell ◽  
Kinetic Monte Carlo Simulations

Charge transport properties of a P3HT:DIPBI bulk heterojunction solar cell are modelled by kinetic Monte Carlo simulations based on a morphology obtained from coarse grained molecular dynamics. Different methods for...

Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent

2016 ◽  
Vol 18 (18) ◽  
pp. 13052-13065 ◽  
Author(s):  
Emanuel K. Peter ◽  
Joan-Emma Shea ◽  
Igor V. Pivkin
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Protein Folding ◽  
Kinetic Monte Carlo ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics ◽  
Accelerated Simulation ◽  
Explicit Solvent ◽  
Exchange Algorithms

In this paper, we present a coarse replica exchange molecular dynamics (REMD) approach, based on kinetic Monte Carlo (kMC).

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.

L1 Regularization-Based Model Reduction of Complex Chemistry Molecular Dynamics for Statistical Learning of Kinetic Monte Carlo Models

MRS Advances ◽  
2016 ◽  
Vol 1 (24) ◽  
pp. 1767-1772 ◽  
Author(s):  
Qian Yang ◽  
Carlos A. Sing-Long ◽  
Evan J. Reed
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
A Priori ◽  
Reaction Network ◽  
Md Simulations ◽  
Rate Coefficients ◽  
Elementary Reactions ◽  
L1 Regularization ◽  
Complex Chemistry

ABSTRACTKinetic Monte Carlo (KMC) methods have been a successful technique for accelerating time scales and increasing system sizes beyond those achievable with fully atomistic simulations. However, a requirement for its success is a priori knowledge of all relevant reaction pathways and their rate coefficients. This can be difficult for systems with complex chemistry, such as shock-compressed materials at high temperatures and pressures or phenolic spacecraft heat shields undergoing pyrolysis, which can consist of hundreds of molecular species and thousands of distinct reactions. In this work, we develop a method for first estimating a KMC model composed of elementary reactions and rate coefficients by using large datasets derived from a few molecular dynamics (MD) simulations of shock compressed liquid methane, and then using L1 regularization to reduce the estimated chemical reaction network. We find that the full network of 2613 reactions can be reduced by 89% while incurring approximately 9% error in the dominant species (CH4) population. We find that the degree of sparsity achievable decreases when similar accuracy is required for additional populations of species.

Theoretical study of synergetic effect between halogenation and pyrazine substitutions on transport properties of silylethynylated pentacene

2019 ◽  
Vol 43 (8) ◽  
pp. 3583-3600 ◽  
Author(s):  
Jian-Xun Fan ◽  
Li-Fei Ji ◽  
Ning-Xi Zhang ◽  
Pan-Pan Lin ◽  
Gui-Ya Qin ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Charge Transport ◽  
Transport Properties ◽  
Quantum Tunneling ◽  
Theoretical Study ◽  
Kinetic Monte Carlo ◽  
Synergetic Effect ◽  
Tunneling Effect ◽  
Disorder Effects

Combining quantum-tunneling-effect-enabled hopping theory with kinetic Monte Carlo simulation and dynamic disorder effects, the charge transport properties of a series of N-hetero 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-PEN) derivatives with halogen substitutions were studied.

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