The computer study of transport processes under extreme conditions
Open accessAbstract
A method is developed to investigate the behaviour of a liquid under the action of a very high shearing force using computer simulated molecular dynamics. Values for the viscosity are calculated but these require more extensive computation for statistical accuracy. A short calculation is, however, sufficient to establish the nature of the processes involved, and to plot the velocity distribution curve; these graphs are presented. The method abandons the usual homogeneous isotropic cyclic conditions used so far in calculation of transport coefficients and can be applied to arbitrarily large shear.
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The Gauss-point behavior can be determined through independent NEMD simulations with the Lee-Edwards periodic boundary conditions.
“As the Gauss-point behavior can be determined through independent NEMD simulations with the Lee-Edwards periodic boundary conditions [320]”
From Challenges in Multiscale Modeling of Polymer Dynamics (2013) · cites this paper as [320]
Section 2 (The model; page not available) describes nonequilibrium molecular-dynamics simulations using the modified, sliding periodic boundaries associated with Lees–Edwards conditions. Section 3 (Results and discussion; page not available) reports separate runs at different shear rates. The paper does not address Gauss points or say that Gauss-point behavior can be determined this way. (LLM, conf=0.85)
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Cites
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
Verlet, L. (1967) · Physical Review · doi:10.1103/physrev.159.98 · Cited by 9,637 · see citing works
Studies in Molecular Dynamics. VIII. The Transport Coefficients for a Hard-Sphere Fluid
Alder, B. J., Gass, D. M., & Wainwright, T. E. (1970) · The Journal of Chemical Physics · doi:10.1063/1.1673845 · Cited by 950 · see citing works
Transport Coefficients from Dissipation in a Canonical Ensemble
Helfand, E. (1960) · Physical Review · doi:10.1103/physrev.119.1 · Cited by 413 · see citing works
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Research works printed but not linked: 1
- [3]3. Lees A W 1971 PhD Thesis Manchester University
Cited by
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945 · see citing works
Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics
Hoogerbrugge, P. J., & Koelman, J. M. V. A. (1992) · Europhysics Letters (EPL) · doi:10.1209/0295-5075/19/3/001 · Cited by 3,811 · see citing works
Lattice-Boltzmann method for complex flows
Aidun, C. K., & Clausen, J. R. (2010) · Annual Review of Fluid Mechanics · doi:10.1146/annurev-fluid-121108-145519 · Cited by 1,991 · see citing works
Challenges in Multiscale Modeling of Polymer Dynamics
Li, Y., Abberton, B., Kröger, M., & Liu, W. (2013) · Polymers · doi:10.3390/polym5020751 · Cited by 222 · see citing works
“As the Gauss-point behavior can be determined through independent NEMD simulations with the Lee-Edwards periodic boundary conditions [320], the coarse-grained problem should be easily solved.”
MethodA general-purpose coarse-grained molecular dynamics program
Aoyagi, T., Sawa, F., Shoji, T., Fukunaga, H., Takimoto, J.-I., & Doi, M. (2002) · Computer Physics Communications · doi:10.1016/s0010-4655(02)00271-0 · Cited by 138 · see citing works
Baig, C., & Harmandaris, V. A. (2010) · Macromolecules · doi:10.1021/ma100070p · Cited by 36 · see citing works
Baig, C., & Mavrantzas, V. G. (2009) · Physical Review B · doi:10.1103/physrevb.79.144302 · Cited by 30 · see citing works
- Authors
- Lees, A. W., & Edwards, S. F.
- Affiliations
- University of Manchester (GB)
- ORCID
- Edwards, S F
- Venue
- Journal of Physics C: Solid State Physics
- Publisher
- IOP Publishing
- Published
- 1972-08-07
- Volume
- 5
- Issue
- 15
- Pages
- 1921-1928
- ISSN
- 0022-3719 (ISSN-L)
- OpenAlex
- W2006271210
- Cited by
- 1,506
- References
- 3
- Citations by year
- 2026: 35 · 2025: 43 · 2024: 46 · 2023: 79 · 2022: 56 · 2021: 85 · 2020: 66 · 2019: 69 · 2018: 64 · 2017: 99 · 2016: 63 · 2015: 54 · 2014: 49 · 2013: 49 · 2012: 56
- FWCI
- 0.67
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- Journal of Physics C Solid State Physics (publishedVersion)
- Topics
- Physical Sciences › Chemical Engineering › Fluid Flow and Transfer Processes › Rheology and Fluid Dynamics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Material Dynamics and Properties
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Keywords
- high shear flow, liquid viscosity, velocity distribution, transport properties
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