Monte Carlo methods in Materials Studio

Akkermans, Reinier L. C.; Spenley, N. A.; Robertson, Struan H.

doi:10.1080/08927022.2013.843775

Cited by 330 publications

(169 citation statements)

References 36 publications

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“…More detailed information about Monte Carlo simulations of Materials Studio can be found elsewhere. (Akkermans et al, 2013) Working capacity, (mol/kg), the difference between the uptake amounts at adsorption (10 bar) and desorption pressures (1 bar), was calculated using GCMC results:…”

Section: Computational Detailsmentioning

confidence: 99%

Computational Modeling of bio-MOFs for CO2/CH4 separations

Eruçar

Keskın

2015

Chemical Engineering Science

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Section: Computational Detailsmentioning

confidence: 99%

Computational Modeling of bio-MOFs for CO2/CH4 separations

Eruçar

Keskın

2015

Chemical Engineering Science

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“…Kozlikova et al reviewed the state of the art of visualisation of biomolecular structures [4]. Some examples of molecular viewers are pyMol [5], VMD [6], Chimera [7], JMOL [8], Mercury [9], RASMOL [10], Materials Studio [11], Crystalmaker [12], Avogadro [13], VESTA [14], cellVIEW [15], MegaMol [16], and Qutemol [17]. Most visualisation packages are crossplatform.…”

Section: Introductionmentioning

confidence: 99%

iRASPA: GPU-accelerated visualization software for materials scientists

Dubbeldam

Calero

Vlugt

2018

Molecular Simulation

142

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A new macOS software package, iRASPA, for visualisation and editing of materials is presented. iRASPA is a document-based app that manages multiple documents with each document containing a unique set of data that is stored in a file located either in the application sandbox or in iCloud drive. The latter allows collaboration on a shared document (on High Sierra). A document contains a gallery of projects that show off the main features, a CloudKit-based access to the CoRE MOF database (approximately 8000 structures), and local projects of the user. Each project contains a scene of one or more structures that can initially be read from CIF, PDB or XYZ-files, or made from scratch. Main features of iRASPA are: structure creation and editing, pictures and movies, ambient occlusion and high-dynamic range rendering, collage of structures, (transparent) adsorption surfaces, cell replicas and supercells, symmetry operations like space group and primitive cell detection, screening of structures using user-defined predicates, and GPU-computation of helium void fraction and surface areas in a matter of seconds. Leveraging the latest graphics technologies like Metal, iRASPA can render hundreds of thousands of atoms (including ambient occlusion) with stunning performance. The software is freely available from the Mac App Store. ARTICLE HISTORY

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“…[35] The polymer conformers were further optimized to be used as the initial structures for MD simulations. The simulation box consists of 16 polymer molecules and each molecule has 12 repeat units, 50 %a nd 80 %a mmonium systems have 96 Li + /96 N 1222 + and 38 Li + /154 N 1222 + ,r espectively.T he Monte Carlo simulation is carried out using Amorphous Cell module in Materials Studio.…”

Section: Simulation Sectionmentioning

confidence: 99%

Molecular Dynamics Study of a Dual‐Cation Ionomer Electrolyte

Chen

Jónsson

et al. 2016

ChemPhysChem

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The poly(N ) Li [AMPS] ionomer system (AMPS=2-acrylamido-2-methylpropane sulfonic acid) with dual cations has previously shown decoupled Li ion dynamics from polymer segmental motions, characterized by the glass-transition temperature, which can result in a conductive electrolyte material whilst retaining an appropriate modulus (i.e. stiffness) so that it can suppress dendrite formation, thereby improving safety when used in lithium-metal batteries. To understand this ion dynamics behavior, molecular dynamics techniques have been used in this work to simulate structure and dynamics in these materials. These simulations confirm that the Li ion transport is decoupled from the polymer particularly at intermediate N concentrations. At 50 mol % N concentration, the polymer backbone is more rigid than for higher N concentrations, but with increasing temperature Li ion dynamics are more significant than polymer or quaternary ammonium cation motions. Herein we suggest an ion-hopping mechanism for Li , arising from structural rearrangement of ionic clusters that could explain its decoupled behavior. Higher temperatures favor an aggregated ionic structure as well as enhancing these hopping motions. The simulations discussed here provide an atomic-level understanding of ion dynamics that could contribute to designing an improved ionomer with fast ion transport and mechanical robustness.

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Monte Carlo methods in Materials Studio

Cited by 330 publications

References 36 publications

Computational Modeling of bio-MOFs for CO2/CH4 separations

Computational Modeling of bio-MOFs for CO2/CH4 separations

iRASPA: GPU-accelerated visualization software for materials scientists

Molecular Dynamics Study of a Dual‐Cation Ionomer Electrolyte

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