Abstract
In this work we propose a force-field scheme for the self-consistent particle-based simulation of electrolytic solutions. Within this approach, the electrostatic interactions are modeled with a particle-particle-particle-mesh (P3M) algorithm, where the long-range components of the force are resolved in real space with an iterative multi-grid Poisson solver. Simulations are performed where the solute ions are treated as Brownian particles governed by the full Langevin equation, while the effects of the solvent are accounted for with the implicit solvent model. The main motivation of this work is to efficiently extend the modeling capability of the standard particle-based approaches to liquid systems characterized by a spatially inhomogeneous charge distribution and realistic, non-periodic boundary conditions. Examples of such systems are large polymer chains, biological membranes, and ion channels.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 117-133 |
| Number of pages | 17 |
| Journal | Journal of Computational Electronics |
| Volume | 3 |
| Issue number | 2 |
| DOIs | |
| State | Published - Apr 2005 |
| Externally published | Yes |
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Keywords
- Brownian dynamics
- Force field
- Ion channels
- Ionic solutions
- Molecular dynamics
ASJC Scopus subject areas
- Computational Theory and Mathematics
- Electrical and Electronic Engineering
Cite this
A poisson P3M force field scheme for particle-based simulations of ionic liquids. / Aboud, S.; Marreiro, D.; Saraniti, Marco; Eisenberg, R.
In: Journal of Computational Electronics, Vol. 3, No. 2, 04.2005, p. 117-133.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A poisson P3M force field scheme for particle-based simulations of ionic liquids
AU - Aboud, S.
AU - Marreiro, D.
AU - Saraniti, Marco
AU - Eisenberg, R.
PY - 2005/4
Y1 - 2005/4
N2 - In this work we propose a force-field scheme for the self-consistent particle-based simulation of electrolytic solutions. Within this approach, the electrostatic interactions are modeled with a particle-particle-particle-mesh (P3M) algorithm, where the long-range components of the force are resolved in real space with an iterative multi-grid Poisson solver. Simulations are performed where the solute ions are treated as Brownian particles governed by the full Langevin equation, while the effects of the solvent are accounted for with the implicit solvent model. The main motivation of this work is to efficiently extend the modeling capability of the standard particle-based approaches to liquid systems characterized by a spatially inhomogeneous charge distribution and realistic, non-periodic boundary conditions. Examples of such systems are large polymer chains, biological membranes, and ion channels.
AB - In this work we propose a force-field scheme for the self-consistent particle-based simulation of electrolytic solutions. Within this approach, the electrostatic interactions are modeled with a particle-particle-particle-mesh (P3M) algorithm, where the long-range components of the force are resolved in real space with an iterative multi-grid Poisson solver. Simulations are performed where the solute ions are treated as Brownian particles governed by the full Langevin equation, while the effects of the solvent are accounted for with the implicit solvent model. The main motivation of this work is to efficiently extend the modeling capability of the standard particle-based approaches to liquid systems characterized by a spatially inhomogeneous charge distribution and realistic, non-periodic boundary conditions. Examples of such systems are large polymer chains, biological membranes, and ion channels.
KW - Brownian dynamics
KW - Force field
KW - Ion channels
KW - Ionic solutions
KW - Molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=20544451576&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=20544451576&partnerID=8YFLogxK
U2 - 10.1007/s10825-004-0316-8
DO - 10.1007/s10825-004-0316-8
M3 - Article
AN - SCOPUS:20544451576
VL - 3
SP - 117
EP - 133
JO - Journal of Computational Electronics
JF - Journal of Computational Electronics
SN - 1569-8025
IS - 2
ER -