The DOI matches its Crossref record; 13 of the 13 references it cites were found in a registry or an index.
Solute molecular dynamics in a mesoscale solvent
Abstract
A hybrid molecular dynamics (MD) algorithm which combines a full MD description of solute–solute and solute–solvent interactions with a mesoscale treatment of solvent-solvent interactions is developed. The solvent dynamics is modeled on a mesoscale level by coarse graining the system into cells and updating the velocities of the solvent molecules by multiparticle collisions within each cell. The solvent dynamics is such that the correct hydrodynamic equations are obtained in the macroscopic limit and a Boltzmann distribution of velocities is established in equilibrium. Discrete-time versions of the hydrodynamic equations and Green–Kubo autocorrelation functions are derived. Between the discrete-time solvent–solvent collisions the system evolves by the classical equations of motion. The hybrid MD scheme is illustrated by an application to the Brownian motion of a nanocolloidal particle in the mesoscale solvent and concentrated nanocolloidal suspensions.
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Cites
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Mesoscopic model for solvent dynamics
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Self-citationRecent advances and current challenges for DSMC
Bird, G. A. (1998) · Computers & Mathematics with Applications · doi:10.1016/s0898-1221(97)00254-x · Cited by 182
Cited by
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Coarse-Graining of Condensed Phase and Biomolecular Systems
(2008) · CRC Press eBooks · doi:10.1201/9781420059564 · Cited by 677
(2009) · JuSER (Forschungszentrum Jülich) · Cited by 465
Coarse grain models and the computer simulation of soft materials
Nielsen, S. O., Lopez, C. F., Srinivas, G., & Klein, M. L. (2004) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/16/15/r03 · Cited by 423
Multiparticle Collision Dynamics: Simulation of Complex Systems on Mesoscales
Kapral, R. (2008) · Advances in Chemical Physics · doi:10.1002/9780470371572.ch2 · Cited by 333
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Metadata
- Authors
- Malevanets, A., & Kapral, R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2000-04-22
- Volume
- 112
- Issue
- 16
- Pages
- 7260-7269
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2020858488
- Cited by
- 498
- References
- 13
- FWCI
- 5.10
- Type
- journal article
- Language
- en
- Open access
- closed
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