A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water

Rao, Qi; Xia, Yidong; Li, Jiaoyan; McConnell, Joshua; Sutherland, James; Li, Zhen

doi:10.1080/08927022.2021.1876233

A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water

Journal Article · Thu Feb 04 00:00:00 EST 2021 · Molecular Simulation

DOI:https://doi.org/10.1080/08927022.2021.1876233· OSTI ID:1768247

Rao, Qi ^[1]; ^[2]; Li, Jiaoyan ^[3]; McConnell, Joshua ^[4]; Sutherland, James ^[4]; Li, Zhen ^[5]

Idaho National Lab. (INL), Idaho Falls, ID (United States); University of Utah
Idaho National Lab. (INL), Idaho Falls, ID (United States)
State Univ. of New York, Buffalo, NY (United States)
Univ. of Utah, Salt Lake City, UT (United States)
Clemson Univ., SC (United States)

The many-body dissipative particle dynamics (mDPD) is a prominent mesoscopic multiphase model for fluid transport in mesoconfinement. However, it has been a long-standing challenge for mDPD (and other multiphase-enabled DPD models) to accurately predict real-fluid static and dynamic properties simultaneously. We have developed a modified mDPD model to overcome the issue and a rigorous calibration approach that uses reference data, including experimental and/or molecular dynamics (MD) simulations to parameterise the modified mDPD for real fluids. We choose heptane as a representative example of hydrocarbon in source rocks to demonstrate the model's capability to accurately predict the equation of state (EOS), free surface tension, diffusivity, and viscosity. Our timing test shows that the modified mDPD is 400–500 times faster than its MD counterpart for simulating bulk heptane in equivalent volumes. To further demonstrate the robustness of the model, we revisited the benchmark problem of mesoscopic modelling of water, in which all the previous works on DPD reported only a limited portion of the water properties. Here, we show that the modified mDPD can provide accurate modelling of water static and dynamic properties and an EOS that matches the experimental data to a large range of confinement pressure.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC07-05ID14517; SC0019285

OSTI ID:: 1768247

Journal Information:: Molecular Simulation, Journal Name: Molecular Simulation Journal Issue: 4 Vol. 47; ISSN 0892-7022

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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Coarse graining
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hydrocarbon
mesoscale
water

A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water

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