A simple model for solute–solvent separation through nanopores based on core-softened potentials.
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFOP |
Texto Completo: | http://www.repositorio.ufop.br/handle/123456789/7028 https://doi.org/10.1016/j.physa.2016.02.035 |
Resumo: | We propose an effective model for solute separation from fluids through reverse osmosis based on core-softened potentials. Such potentials have been used to investigate anomalous fluids in several situations under a great variety of approaches. Due to their simplicity, computational simulations become faster and mathematical treatments are possible. Our model aims to mimic water desalination through nano-membranes through reverse osmosis, for which we have found reasonable qualitative results when confronted against all-atoms simulations found in the literature. The purpose of this work is not to replace any fully atomistic simulation at this stage, but instead to pave the first steps towards coarsegrained models for water desalination processes. This may help to approach problems in larger scales, in size and time, and perhaps make analytical theories more viable |
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Vasconcelos, Cláudia Karina Barbosa deBatista, Ronaldo Junio CamposRégis, McGlennon da RochaManhabosco, Taíse MatteOliveira, Alan Barros de2016-10-05T14:30:38Z2016-10-05T14:30:38Z2016VASCONCELOS, C. K. B. de et al. A simple model for solute–solvent separation through nanopores based on core-softened potentials. Physica. A, v. 453, p. 184, 2016. Disponível em: <http://www.sciencedirect.com/science/article/pii/S0378437116002016>. Acesso em: 07 ago. 2016.0378-4371http://www.repositorio.ufop.br/handle/123456789/7028https://doi.org/10.1016/j.physa.2016.02.035We propose an effective model for solute separation from fluids through reverse osmosis based on core-softened potentials. Such potentials have been used to investigate anomalous fluids in several situations under a great variety of approaches. Due to their simplicity, computational simulations become faster and mathematical treatments are possible. Our model aims to mimic water desalination through nano-membranes through reverse osmosis, for which we have found reasonable qualitative results when confronted against all-atoms simulations found in the literature. The purpose of this work is not to replace any fully atomistic simulation at this stage, but instead to pave the first steps towards coarsegrained models for water desalination processes. This may help to approach problems in larger scales, in size and time, and perhaps make analytical theories more viableO periódico Physica A: Statistical Mechanics and its Applications concede permissão para depósito deste artigo no Repositório Institucional da UFOP. Número da licença: 3934300944248.info:eu-repo/semantics/openAccessSolute – solvent separationMolecular dynamicsWater desalinationReverse osmosisA simple model for solute–solvent separation through nanopores based on core-softened potentials.info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleengreponame:Repositório Institucional da UFOPinstname:Universidade Federal de Ouro Preto (UFOP)instacron:UFOPLICENSElicense.txtlicense.txttext/plain; charset=utf-8924http://www.repositorio.ufop.br/bitstream/123456789/7028/2/license.txt62604f8d955274beb56c80ce1ee5dcaeMD52ORIGINALARTIGO_SimpleModelSolute.pdfARTIGO_SimpleModelSolute.pdfapplication/pdf969964http://www.repositorio.ufop.br/bitstream/123456789/7028/1/ARTIGO_SimpleModelSolute.pdfe553b5f4717105d9ecb94738591cdb4dMD51123456789/70282019-10-14 11:59:19.854oai:localhost: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ório InstitucionalPUBhttp://www.repositorio.ufop.br/oai/requestrepositorio@ufop.edu.bropendoar:32332019-10-14T15:59:19Repositório Institucional da UFOP - Universidade Federal de Ouro Preto (UFOP)false |
dc.title.pt_BR.fl_str_mv |
A simple model for solute–solvent separation through nanopores based on core-softened potentials. |
title |
A simple model for solute–solvent separation through nanopores based on core-softened potentials. |
spellingShingle |
A simple model for solute–solvent separation through nanopores based on core-softened potentials. Vasconcelos, Cláudia Karina Barbosa de Solute – solvent separation Molecular dynamics Water desalination Reverse osmosis |
title_short |
A simple model for solute–solvent separation through nanopores based on core-softened potentials. |
title_full |
A simple model for solute–solvent separation through nanopores based on core-softened potentials. |
title_fullStr |
A simple model for solute–solvent separation through nanopores based on core-softened potentials. |
title_full_unstemmed |
A simple model for solute–solvent separation through nanopores based on core-softened potentials. |
title_sort |
A simple model for solute–solvent separation through nanopores based on core-softened potentials. |
author |
Vasconcelos, Cláudia Karina Barbosa de |
author_facet |
Vasconcelos, Cláudia Karina Barbosa de Batista, Ronaldo Junio Campos Régis, McGlennon da Rocha Manhabosco, Taíse Matte Oliveira, Alan Barros de |
author_role |
author |
author2 |
Batista, Ronaldo Junio Campos Régis, McGlennon da Rocha Manhabosco, Taíse Matte Oliveira, Alan Barros de |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Vasconcelos, Cláudia Karina Barbosa de Batista, Ronaldo Junio Campos Régis, McGlennon da Rocha Manhabosco, Taíse Matte Oliveira, Alan Barros de |
dc.subject.por.fl_str_mv |
Solute – solvent separation Molecular dynamics Water desalination Reverse osmosis |
topic |
Solute – solvent separation Molecular dynamics Water desalination Reverse osmosis |
description |
We propose an effective model for solute separation from fluids through reverse osmosis based on core-softened potentials. Such potentials have been used to investigate anomalous fluids in several situations under a great variety of approaches. Due to their simplicity, computational simulations become faster and mathematical treatments are possible. Our model aims to mimic water desalination through nano-membranes through reverse osmosis, for which we have found reasonable qualitative results when confronted against all-atoms simulations found in the literature. The purpose of this work is not to replace any fully atomistic simulation at this stage, but instead to pave the first steps towards coarsegrained models for water desalination processes. This may help to approach problems in larger scales, in size and time, and perhaps make analytical theories more viable |
publishDate |
2016 |
dc.date.accessioned.fl_str_mv |
2016-10-05T14:30:38Z |
dc.date.available.fl_str_mv |
2016-10-05T14:30:38Z |
dc.date.issued.fl_str_mv |
2016 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
VASCONCELOS, C. K. B. de et al. A simple model for solute–solvent separation through nanopores based on core-softened potentials. Physica. A, v. 453, p. 184, 2016. Disponível em: <http://www.sciencedirect.com/science/article/pii/S0378437116002016>. Acesso em: 07 ago. 2016. |
dc.identifier.uri.fl_str_mv |
http://www.repositorio.ufop.br/handle/123456789/7028 |
dc.identifier.issn.none.fl_str_mv |
0378-4371 |
dc.identifier.doi.none.fl_str_mv |
https://doi.org/10.1016/j.physa.2016.02.035 |
identifier_str_mv |
VASCONCELOS, C. K. B. de et al. A simple model for solute–solvent separation through nanopores based on core-softened potentials. Physica. A, v. 453, p. 184, 2016. Disponível em: <http://www.sciencedirect.com/science/article/pii/S0378437116002016>. Acesso em: 07 ago. 2016. 0378-4371 |
url |
http://www.repositorio.ufop.br/handle/123456789/7028 https://doi.org/10.1016/j.physa.2016.02.035 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
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info:eu-repo/semantics/openAccess |
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openAccess |
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http://www.repositorio.ufop.br/bitstream/123456789/7028/2/license.txt http://www.repositorio.ufop.br/bitstream/123456789/7028/1/ARTIGO_SimpleModelSolute.pdf |
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repositorio@ufop.edu.br |
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