Atomistic molecular dynamics simulations of H 2O diffusivity in liquid and supercritical CO 2

Othonas A. Moultos, Gustavo A. Orozco, Ioannis N. Tsimpanogiannis, Athanassios Z. Panagiotopoulos, Ioannis Economou

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Molecular dynamics simulations were employed for the calculation of diffusion coefficients of pure CO2 and of H2O in CO2 over a wide range of temperatures (298.15 K < T < 523.15 K) and pressures (5.0 MPa < P < 100.0 MPa), that are of interest to CO2 capture-and-sequestration processes. Various combinations of existing fixed-point-charge force-fields for H2O (TIP4P/2005 and Exponential-6) and CO2 (elementary physical model 2 [EPM2], transferable potentials for phase equilibria [TraPPE], and Exponential-6) were tested. All force-field combinations qualitatively reproduce the trends of the experimental data for infinitely diluted H2O in CO2; however, TIP4P/2005-EPM2, TIP4P/2005-TraPPE and Exponential-6-Exponential-6 were found to be the most consistent. Additionally, for H2O compositions ranging from infinite dilution to, the Maxwell-Stefan diffusion coefficient is shown to have a weak non-linear composition dependence.

Original languageEnglish
Pages (from-to)2805-2814
Number of pages10
JournalMolecular Physics
Volume113
Issue number17-18
DOIs
Publication statusPublished - 17 Sep 2015

Fingerprint

Molecular Dynamics Simulation
Carbon Monoxide
Phase equilibria
field theory (physics)
diffusivity
Molecular dynamics
diffusion coefficient
molecular dynamics
Computer simulation
Liquids
liquids
Chemical analysis
Dilution
dilution
simulation
trends
Pressure
Temperature
temperature

Keywords

  • CO
  • diffusion coefficients
  • force-fields
  • HO
  • molecular dynamics simulation

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Atomistic molecular dynamics simulations of H 2O diffusivity in liquid and supercritical CO 2. / Moultos, Othonas A.; Orozco, Gustavo A.; Tsimpanogiannis, Ioannis N.; Panagiotopoulos, Athanassios Z.; Economou, Ioannis.

In: Molecular Physics, Vol. 113, No. 17-18, 17.09.2015, p. 2805-2814.

Research output: Contribution to journalArticle

Moultos, OA, Orozco, GA, Tsimpanogiannis, IN, Panagiotopoulos, AZ & Economou, I 2015, 'Atomistic molecular dynamics simulations of H 2O diffusivity in liquid and supercritical CO 2', Molecular Physics, vol. 113, no. 17-18, pp. 2805-2814. https://doi.org/10.1080/00268976.2015.1023224
Moultos, Othonas A. ; Orozco, Gustavo A. ; Tsimpanogiannis, Ioannis N. ; Panagiotopoulos, Athanassios Z. ; Economou, Ioannis. / Atomistic molecular dynamics simulations of H 2O diffusivity in liquid and supercritical CO 2. In: Molecular Physics. 2015 ; Vol. 113, No. 17-18. pp. 2805-2814.
@article{fc1820d18da447bea4216e2ea951c528,
title = "Atomistic molecular dynamics simulations of H 2O diffusivity in liquid and supercritical CO 2",
abstract = "Molecular dynamics simulations were employed for the calculation of diffusion coefficients of pure CO2 and of H2O in CO2 over a wide range of temperatures (298.15 K < T < 523.15 K) and pressures (5.0 MPa < P < 100.0 MPa), that are of interest to CO2 capture-and-sequestration processes. Various combinations of existing fixed-point-charge force-fields for H2O (TIP4P/2005 and Exponential-6) and CO2 (elementary physical model 2 [EPM2], transferable potentials for phase equilibria [TraPPE], and Exponential-6) were tested. All force-field combinations qualitatively reproduce the trends of the experimental data for infinitely diluted H2O in CO2; however, TIP4P/2005-EPM2, TIP4P/2005-TraPPE and Exponential-6-Exponential-6 were found to be the most consistent. Additionally, for H2O compositions ranging from infinite dilution to, the Maxwell-Stefan diffusion coefficient is shown to have a weak non-linear composition dependence.",
keywords = "CO, diffusion coefficients, force-fields, HO, molecular dynamics simulation",
author = "Moultos, {Othonas A.} and Orozco, {Gustavo A.} and Tsimpanogiannis, {Ioannis N.} and Panagiotopoulos, {Athanassios Z.} and Ioannis Economou",
year = "2015",
month = "9",
day = "17",
doi = "10.1080/00268976.2015.1023224",
language = "English",
volume = "113",
pages = "2805--2814",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "17-18",

}

TY - JOUR

T1 - Atomistic molecular dynamics simulations of H 2O diffusivity in liquid and supercritical CO 2

AU - Moultos, Othonas A.

AU - Orozco, Gustavo A.

AU - Tsimpanogiannis, Ioannis N.

AU - Panagiotopoulos, Athanassios Z.

AU - Economou, Ioannis

PY - 2015/9/17

Y1 - 2015/9/17

N2 - Molecular dynamics simulations were employed for the calculation of diffusion coefficients of pure CO2 and of H2O in CO2 over a wide range of temperatures (298.15 K < T < 523.15 K) and pressures (5.0 MPa < P < 100.0 MPa), that are of interest to CO2 capture-and-sequestration processes. Various combinations of existing fixed-point-charge force-fields for H2O (TIP4P/2005 and Exponential-6) and CO2 (elementary physical model 2 [EPM2], transferable potentials for phase equilibria [TraPPE], and Exponential-6) were tested. All force-field combinations qualitatively reproduce the trends of the experimental data for infinitely diluted H2O in CO2; however, TIP4P/2005-EPM2, TIP4P/2005-TraPPE and Exponential-6-Exponential-6 were found to be the most consistent. Additionally, for H2O compositions ranging from infinite dilution to, the Maxwell-Stefan diffusion coefficient is shown to have a weak non-linear composition dependence.

AB - Molecular dynamics simulations were employed for the calculation of diffusion coefficients of pure CO2 and of H2O in CO2 over a wide range of temperatures (298.15 K < T < 523.15 K) and pressures (5.0 MPa < P < 100.0 MPa), that are of interest to CO2 capture-and-sequestration processes. Various combinations of existing fixed-point-charge force-fields for H2O (TIP4P/2005 and Exponential-6) and CO2 (elementary physical model 2 [EPM2], transferable potentials for phase equilibria [TraPPE], and Exponential-6) were tested. All force-field combinations qualitatively reproduce the trends of the experimental data for infinitely diluted H2O in CO2; however, TIP4P/2005-EPM2, TIP4P/2005-TraPPE and Exponential-6-Exponential-6 were found to be the most consistent. Additionally, for H2O compositions ranging from infinite dilution to, the Maxwell-Stefan diffusion coefficient is shown to have a weak non-linear composition dependence.

KW - CO

KW - diffusion coefficients

KW - force-fields

KW - HO

KW - molecular dynamics simulation

UR - http://www.scopus.com/inward/record.url?scp=84943585594&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84943585594&partnerID=8YFLogxK

U2 - 10.1080/00268976.2015.1023224

DO - 10.1080/00268976.2015.1023224

M3 - Article

VL - 113

SP - 2805

EP - 2814

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 17-18

ER -