On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results

On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results

Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together with two united atom models for DMF [Chalaris M., Samios J.,...

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Видавець:Інститут фізики конденсованих систем НАН України
Дата:2017
Автори: Dominguez, H., Pizio, O.
Формат: Стаття
Мова:English
Опубліковано: Інститут фізики конденсованих систем НАН України 2017
Назва видання:Condensed Matter Physics
Онлайн доступ:http://dspace.nbuv.gov.ua/handle/123456789/157025
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Цитувати:On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results / H. Dominguez, O. Pizio // Condensed Matter Physics. — 2017. — Т. 20, № 4. — С. 43602: 1–15 . — Бібліогр.: 61 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
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spelling irk-123456789-1570252019-06-20T01:28:06Z On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results Dominguez, H. Pizio, O. Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together with two united atom models for DMF [Chalaris M., Samios J., J. Chem. Phys., 2000, 112, 8581; Cordeiro J., Int. J. Quantum Chem., 1997, 65, 709] were used. Our principal analyses concern the behaviour of structural properties in terms of radial distribution functions, and the number of hydrogen bonds between molecules of different species as well as thermodynamic properties. Namely, we explore the density, excess mixing molar volume and enthalpy, the heat capacity and excess mixing heat capacity. Finally, the self-diffusion coefficients of species and the dielectric constant of the system are discussed. In addition, surface tension of water-DMF mixtures has been calculated and analyzed. Здiйснено симуляцiї методом молекулярної динамiки в iзотермiчно-iзобаричному ансамблi з метою вивчення широкого набору властивостей моделi сумiшi вода-N,N-диметилформамiд (DMF) як функцiй концентрацiї. Використано моделi води SPC-E i TIP4P-Ew разом з двома об’єднаними атомними моделями для DMF [Chalaris M., Samios J., J. Chem. Phys., 2000, 112, 8581; Cordeiro J., Int. J. Quantum Chem., 1997, 65, 709]. Наш основний аналiз стосується поведiнки структурних властивостей в термiнах радiальних функцiй розподiлу i числа водневих зв’язкiв мiж молекулами рiзних сортiв, а також термодинамiчних властивостей. Зокрема, ми дослiджуємо густину, надлишковi молярний об’єм та ентальпiю змiшування, питому теплоємнiсть i надлишкову питому теплоємнiсть змiшування. Накiнець, обговорюються коефiцiєнти самодифузiї сортiв i дiелектрична стала системи. Крiм того, обчислюється та аналiзується поверхневий натяг сумiшей вода-DMF. 2017 Article On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results / H. Dominguez, O. Pizio // Condensed Matter Physics. — 2017. — Т. 20, № 4. — С. 43602: 1–15 . — Бібліогр.: 61 назв. — англ. 1607-324X PACS: 61.20.-p, 61.20-Gy, 61.20.Ja, 65.20.Jk DOI:10.5488/CMP.20.43602 arXiv:1712.05341 http://dspace.nbuv.gov.ua/handle/123456789/157025 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
description Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together with two united atom models for DMF [Chalaris M., Samios J., J. Chem. Phys., 2000, 112, 8581; Cordeiro J., Int. J. Quantum Chem., 1997, 65, 709] were used. Our principal analyses concern the behaviour of structural properties in terms of radial distribution functions, and the number of hydrogen bonds between molecules of different species as well as thermodynamic properties. Namely, we explore the density, excess mixing molar volume and enthalpy, the heat capacity and excess mixing heat capacity. Finally, the self-diffusion coefficients of species and the dielectric constant of the system are discussed. In addition, surface tension of water-DMF mixtures has been calculated and analyzed.
format Article
author Dominguez, H.
Pizio, O.
spellingShingle Dominguez, H.
Pizio, O.
On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results
Condensed Matter Physics
author_facet Dominguez, H.
Pizio, O.
author_sort Dominguez, H.
title On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results
title_short On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results
title_full On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results
title_fullStr On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results
title_full_unstemmed On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results
title_sort on the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. molecular dynamics simulation results
publisher Інститут фізики конденсованих систем НАН України
publishDate 2017
url http://dspace.nbuv.gov.ua/handle/123456789/157025
citation_txt On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results / H. Dominguez, O. Pizio // Condensed Matter Physics. — 2017. — Т. 20, № 4. — С. 43602: 1–15 . — Бібліогр.: 61 назв. — англ.
series Condensed Matter Physics
work_keys_str_mv AT dominguezh onthecompositiondependenceofthemicroscopicstructurethermodynamicdynamicanddielectricpropertiesofwaterdimethylformamidemodelmixturesmoleculardynamicssimulationresults
AT pizioo onthecompositiondependenceofthemicroscopicstructurethermodynamicdynamicanddielectricpropertiesofwaterdimethylformamidemodelmixturesmoleculardynamicssimulationresults
first_indexed 2023-05-20T17:51:15Z
last_indexed 2023-05-20T17:51:15Z
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