/ V. E. Zalizniak // J. Sib. Fed. Univ. Math. Phys. - 2015. - Vol. 8, Is. 4. - P487-496, DOI 10.17516/1997-1397-2015-8-4-487-496
. - ISSN 1997-1397
Аннотация: The development of simple and efficient model that correctly represent the important features of water is essential to overcome the limitations in time scale and system size currently encountered in atomistic molecular dynamics simulations. The proposed one site model includes Lennard-Jones interaction and the angular averaged dipole-dipole interaction. Experimental data of liquid water at various temperatures are used for parametrization of the model. The values of density were chosen as primary target properties. These properties cover a temperature range from 300 to 350 K and pressures up to 10.1 MPa. The model properties are compared with those obtained from experiment and from general purpose TIP4P/2005 model. The comparison shows that all chosen properties are quite well reproduced by the proposed model. Computational scheme that is used in simulations is also presented. The proposed water model repro- duces the key characteristics of liquid water while being computationally considerably more efficient than standard multi-site atomistic water models. The model is for use on large scale simulations of the fluid behavior in nanosized structures. © Siberian Federal University. All rights reserved.
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Держатели документа:
Institute of Mathematics and Computer Science, Siberian Federal University, Svobodny, 79, Krasnoyarsk, Russian Federation
Institute of Computational Modelling SB RAS, Akademgorodok, 50/44, Krasnoyarsk, Russian Federation
Труды сотрудников ИВМ СО РАН
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Найдено документов в текущей БД: 3
Effective Molecular Dynamics Model of Ionic Solutions for Large-Scale Calculations
/ V. E. Zalizniak, O. A. Zolotov, I. I. Ryzhkov // J. Appl. Mech. Tech. Phys. - 2018. - Vol. 59, Is. 1. - P41-51, DOI 10.1134/S0021894418010066. - Cited References:32. - This work was supported by the Russian Science Foundation (Grant No. 15-19-10017). The calculations were performed at the Center of High-Performance Calculations of the Siberian Federal University.
. - ISSN 0021-8944. - ISSN 1573-8620
РУБ Mechanics + Physics, Applied
Аннотация: A model of ionic solutions is proposed which can be used to calculate aqueous salt solutions in different nanostructures. The interaction potential of the model includes the Lennard-Jones potential and angularly averaged dipole-dipole and ion-dipole interactions. Lennard-Jones potential parameters for different ions are obtained. Characteristics of aqueous solutions at different salt concentrations are calculated using the molecular dynamics method. It is shown that the calculated values of the hydration shells of ions parameters are in good agreement with the theoretical and experimental data at a salt concentration of 1 mol/kg. The computational scheme used in the calculations is described. It is shown that calculations using the proposed model require less computing resources compared with the standard models of ionic solutions.
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Держатели документа:
Siberian Fed Univ, Inst Math & Fundamental Informat, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Inst Computat Modeling, Siberian Branch, Krasnoyarsk 660036, Russia.
Доп.точки доступа:
Zalizniak, V. E.; Zolotov, O. A.; Ryzhkov, I. I.; Russian Science Foundation [15-19-10017]
Рубрики:
PARTICLE MESH EWALD
POTENTIAL FUNCTIONS
LIQUID WATER
SIMULATIONS
Кл.слова (ненормированные):
ionic solution -- interaction potential -- molecular dynamics
PARTICLE MESH EWALD
POTENTIAL FUNCTIONS
LIQUID WATER
SIMULATIONS
Кл.слова (ненормированные):
ionic solution -- interaction potential -- molecular dynamics
Аннотация: A model of ionic solutions is proposed which can be used to calculate aqueous salt solutions in different nanostructures. The interaction potential of the model includes the Lennard-Jones potential and angularly averaged dipole-dipole and ion-dipole interactions. Lennard-Jones potential parameters for different ions are obtained. Characteristics of aqueous solutions at different salt concentrations are calculated using the molecular dynamics method. It is shown that the calculated values of the hydration shells of ions parameters are in good agreement with the theoretical and experimental data at a salt concentration of 1 mol/kg. The computational scheme used in the calculations is described. It is shown that calculations using the proposed model require less computing resources compared with the standard models of ionic solutions.
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Держатели документа:
Siberian Fed Univ, Inst Math & Fundamental Informat, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Inst Computat Modeling, Siberian Branch, Krasnoyarsk 660036, Russia.
Доп.точки доступа:
Zalizniak, V. E.; Zolotov, O. A.; Ryzhkov, I. I.; Russian Science Foundation [15-19-10017]
Erratum to: Effective Molecular Dynamics Model of Ionic Solutions for Large-Scale Calculations (Journal of Applied Mechanics and Technical Physics, (2018), 59, 1, (41-51), 10.1134/S0021894418010066)
/ V. E. Zalizniak, O. A. Zolotov, I. I. Ryzhkov // J. Appl. Mech. Tech. Phys. - 2018. - Vol. 59, Is. 2. - P387, DOI 10.1134/S0021894418020256
. - ISSN 0021-8944
Аннотация: In the original publication, there are several misprints. 1. The author’s affilation was misspelled. It should read “V. E. Zalizniaka,b, O. A. Zolotova,b, and I. I. Ryzhkova,b” instead of “V. E. Zalizniaka,b, O. A. Zolotova,b, and I. I. Ryzhkovb.” 2. In Abstract, it should read “It is shown that the calculated parameters of ions hydration shells are in good agreement with the theoretical and experimental data at salt concentrations up to 1 mol/kg” instead of “It is shown that the calculated values of the hydration shells of ions parameters are in good agreement with the theoretical and experimental data at a salt concentration of 1 mol/kg.” 3. In Introduction (page 41, second paragraph), it should read “The intermolecular interaction between two water molecules is computed using the Lennard-Jones potential with just a single interaction point per molecule” instead of “Interaction of water molecules is described by the Lennard-Jones potential.” 4. In Section 3.4 (page 46, second paragraph), it should read “The temperature dependence of salt solutions density was investigated in [26] using the interaction potential based on the SPC/E water model” instead of “The temperature dependence of the density of the salt solutions of was investigated in [26] using the interaction potential based on the SPC/E water model.” 5. In Conclusions (page 49, second paragraph), it should read “The proposed interaction potential can be used in large-scale to model flows of ionic solutions in nanostructures” instead of “The proposed interaction potential can be in large-scale calculations to model flows of ionic solutions in nanostructures.” 6. In third paragraph, it should read “The calculations were performed at the Center of High-Performance Computing of the Siberian Federal University” instead of “The calculations were performed at the Center of High- Performance Calculations of the Siberian Federal University.”. © 2018, Pleiades Publishing, Ltd.
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Держатели документа:
Institute of Mathematics and Fundamental Informatics, Siberian Federal University, Krasnoyarsk, Russian Federation
Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Доп.точки доступа:
Zalizniak, V. E.; Zolotov, O. A.; Ryzhkov, I. I.
Аннотация: In the original publication, there are several misprints. 1. The author’s affilation was misspelled. It should read “V. E. Zalizniaka,b, O. A. Zolotova,b, and I. I. Ryzhkova,b” instead of “V. E. Zalizniaka,b, O. A. Zolotova,b, and I. I. Ryzhkovb.” 2. In Abstract, it should read “It is shown that the calculated parameters of ions hydration shells are in good agreement with the theoretical and experimental data at salt concentrations up to 1 mol/kg” instead of “It is shown that the calculated values of the hydration shells of ions parameters are in good agreement with the theoretical and experimental data at a salt concentration of 1 mol/kg.” 3. In Introduction (page 41, second paragraph), it should read “The intermolecular interaction between two water molecules is computed using the Lennard-Jones potential with just a single interaction point per molecule” instead of “Interaction of water molecules is described by the Lennard-Jones potential.” 4. In Section 3.4 (page 46, second paragraph), it should read “The temperature dependence of salt solutions density was investigated in [26] using the interaction potential based on the SPC/E water model” instead of “The temperature dependence of the density of the salt solutions of was investigated in [26] using the interaction potential based on the SPC/E water model.” 5. In Conclusions (page 49, second paragraph), it should read “The proposed interaction potential can be used in large-scale to model flows of ionic solutions in nanostructures” instead of “The proposed interaction potential can be in large-scale calculations to model flows of ionic solutions in nanostructures.” 6. In third paragraph, it should read “The calculations were performed at the Center of High-Performance Computing of the Siberian Federal University” instead of “The calculations were performed at the Center of High- Performance Calculations of the Siberian Federal University.”. © 2018, Pleiades Publishing, Ltd.
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Смотреть статью,
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Держатели документа:
Institute of Mathematics and Fundamental Informatics, Siberian Federal University, Krasnoyarsk, Russian Federation
Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Доп.точки доступа:
Zalizniak, V. E.; Zolotov, O. A.; Ryzhkov, I. I.