Document
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funding4518
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type: BFO_0000020
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type: Thing
type: Grant
type: Continuant
label: Autonomous University of San Luis Potosí; Kavli Institute for Theoretical Physics; NSF, (PHY-1748958); National Supercomputing Center-IPICYT, (TKII-IVGU001); CONACYT, (CF-2019-731759, FOP16-2021-01-320091)
funding vehicle for: Parallel Brownian dynamics implementation of the Angular Averaged Ewald sums in Coulombic fluids

Journal of Molecular Liquids
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type: Document
type: Collection
type: Journal
type: Entity
type: Generically Dependent Continuant
type: Periodical
publication venue for: Parallel Brownian dynamics implementation of the Angular Averaged Ewald sums in Coulombic fluids
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Continuant
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Entity
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Generically Dependent Continuant
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RDF description of Parallel Brownian dynamics implementation of the Angular Averaged Ewald sums in Coulombic fluids - http://orbis.uaslp.mx/vivo/individual/scopus12140
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date: 2026-08-24T04:43:31
publisher: vivo
type: Document

Article
type: Class

Parallel Brownian dynamics implementation of the Angular Averaged Ewald sums in Coulombic fluids
type: Generically Dependent Continuant
estado: published
most specific type: Article
volume: 410
type: Article
related by: authorship_74718
type: Entity
freetext keyword: Charged colloids; Electrical double layer; Macroions; MPI; Parallel computing Brownian movement; Electrolytes; Electrostatics; Ionic liquids; Lipid bilayers; Sols; Aqueous electrolyte; Brownian Dynamics; Charged colloids; Coulombic fluids; Electrical double layers; Ewald sums; Lipid nanoparticles; Macroions; MPI; Parallel com- puting; Biomolecules
artnum: 125620
type: Information Content Entity
e iscopus: 2-s2.0-85199942998
date time value: article date 12141
type: Document
type: Thing
most specific type: Document
abstract: In nature, Coulombic fluids are present in many different forms, for instance, as aqueous electrolytes dissolving charged biomolecules (such as the DNA or lipid bilayers), macroion or nanoparticle solutions, molten salts, ionic liquids, plasmas, etc. One important characteristic of charged fluids is the long-range electrostatic interaction, which must be incorporated adequately in computer simulations in order to avoid artifacts. In this work, an MPI-Fortran 90 parallel implementation of Coulombic interactions using the Angular Averaged Ewald sums in Brownian dynamics is reported. This computational implementation is considerably faster than the corresponding serial version for a small to a sizable number of particles (tens of thousands). The accuracy of the parallelized Angular Averaged Ewald sums is compared regarding the Ewald sums method at the level of structural and electrostatic properties of a size- and valence-asymmetric electrolyte.
type: Continuant
has funding vehicle: funding4518
related by: authorship_74716
doi: 10.1016/j.molliq.2024.125620
related by: authorship_74717
crisid: 12141
has publication venue: Journal of Molecular Liquids

Information Content Entity
type: Class