Flow reduction of hydrocarbon liquid in silica nanochannel: Insight from many-body dissipative particle dynamics simulations

Rao, Qi; Xia, Yidong; Li, Jiaoyan; Deo, Milind; Li, Zhen

doi:10.1016/j.molliq.2021.117673

Flow reduction of hydrocarbon liquid in silica nanochannel: Insight from many-body dissipative particle dynamics simulations

Journal Article · Thu Sep 30 00:00:00 EDT 2021 · Journal of Molecular Liquids

DOI:https://doi.org/10.1016/j.molliq.2021.117673· OSTI ID:2376896

Rao, Qi ^[1]; Xia, Yidong ^[2]; Li, Jiaoyan ^[3]; Deo, Milind ^[4]; Li, Zhen ^[5]

Idaho National Laboratory (INL), Idaho Falls, ID (United States); University of Utah
Idaho National Laboratory (INL), Idaho Falls, ID (United States)
University at Buffalo, NY (United States)
University of Utah, Salt Lake City, UT (United States)
Clemson University, SC (United States)

A modified many-body dissipative particle dynamics (mDPD) model recently developed for realistic mesoscale multiphase flow simulations is rigorously parameterized, calibrated, and applied for elucidating the flow mechanisms of hydrocarbon liquids (i.e., heptane in this work) in amorphous silica cylindrical nanochannels with inner diameters ranging from 4.5 to 22.5 nm. The simulation results suggest the presence of a strong threshold of pressure gradient under which heptane cannot be driven to flow. The threshold for the 4.5 nm diameter pore is 10 to 100 times as high as for the 9–22.5 nm diameter pore, highlighting a remarkable nanoconfinement effect. Fluid viscosity is found to exhibit a shear-thinning phenomenon with intensity to weaken with increasing channel diameter — a phenomenon not observed in nanochannel flow of liquid water and gas in literature. Most remarkably, the radial profiles of average longitudinal flow velocity fitted by the modified Hagen-Poiseuille equation showed a negative slip length (–2.5% to –0.5% relative to the diameter) and a reduction of apparent permeability by 16% to 23%. Furthermore, this finding suggests silica nanochannels tend to deter hydrocarbon flow, a phenomenon that is opposed to the flow enhancement reported in most of the prior nanochannel flow studies in literature.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Nuclear Energy (NE); USDOE Laboratory Directed Research and Development (LDRD) Program

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

OSTI ID:: 2376896

Alternate ID(s):: OSTI ID: 1825180

Journal Information:: Journal of Molecular Liquids, Journal Name: Journal of Molecular Liquids Vol. 344; ISSN 0167-7322

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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