### Abstract

The pair correlation function is a measure of the microscopic structure of matter. Thermodynamic quantities that depend on the pair potential can be directly extracted from the pair correlation function, thus it provides suitable benchmark calculation for validating molecular scale simulations. Here we simulate simple homogeneous equilibrium electrolytes at concentrations of physiological interest using three quite different simulation methodologies - Equilibrium Monte Carlo (EMC), Molecular Dynamics (MD), and Boltzmann Transport Monte Carlo (BTMC). Ion-ion pair correlation functions computed for both monovalent and divalent electrolytes compare very well between the three different methodologies.

Original language | English |
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Title of host publication | 2003 Nanotechnology Conference and Trade Show - Nanotech 2003 |

Editors | M. Laudon, B. Romanowicz |

Pages | 447-451 |

Number of pages | 5 |

Volume | 3 |

Publication status | Published - 2003 |

Event | 2003 Nanotechnology Conference and Trade Show - Nanotech 2003 - San Francisco, CA, United States Duration: Feb 23 2003 → Feb 27 2003 |

### Other

Other | 2003 Nanotechnology Conference and Trade Show - Nanotech 2003 |
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Country | United States |

City | San Francisco, CA |

Period | 2/23/03 → 2/27/03 |

### Fingerprint

### Keywords

- Electrolyte
- Lennard-Jones
- Molecular Dynamics
- Monte-Carlo
- Pair correlation function

### ASJC Scopus subject areas

- Engineering(all)

### Cite this

*2003 Nanotechnology Conference and Trade Show - Nanotech 2003*(Vol. 3, pp. 447-451)

**Equilibrium structure of electrolyte calculated using equilibrium Monte Carlo, molecular dynamics and boltzmann transport Monte Carlo simulations.** / Van Der Straaten, T. A.; Kathawala, G.; Kuang, Z.; Boda, D.; Chen, D. P.; Ravaioli, U.; Eisenberg, R. S.; Henderson, D.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

*2003 Nanotechnology Conference and Trade Show - Nanotech 2003.*vol. 3, pp. 447-451, 2003 Nanotechnology Conference and Trade Show - Nanotech 2003, San Francisco, CA, United States, 2/23/03.

}

TY - GEN

T1 - Equilibrium structure of electrolyte calculated using equilibrium Monte Carlo, molecular dynamics and boltzmann transport Monte Carlo simulations

AU - Van Der Straaten, T. A.

AU - Kathawala, G.

AU - Kuang, Z.

AU - Boda, D.

AU - Chen, D. P.

AU - Ravaioli, U.

AU - Eisenberg, R. S.

AU - Henderson, D.

PY - 2003

Y1 - 2003

N2 - The pair correlation function is a measure of the microscopic structure of matter. Thermodynamic quantities that depend on the pair potential can be directly extracted from the pair correlation function, thus it provides suitable benchmark calculation for validating molecular scale simulations. Here we simulate simple homogeneous equilibrium electrolytes at concentrations of physiological interest using three quite different simulation methodologies - Equilibrium Monte Carlo (EMC), Molecular Dynamics (MD), and Boltzmann Transport Monte Carlo (BTMC). Ion-ion pair correlation functions computed for both monovalent and divalent electrolytes compare very well between the three different methodologies.

AB - The pair correlation function is a measure of the microscopic structure of matter. Thermodynamic quantities that depend on the pair potential can be directly extracted from the pair correlation function, thus it provides suitable benchmark calculation for validating molecular scale simulations. Here we simulate simple homogeneous equilibrium electrolytes at concentrations of physiological interest using three quite different simulation methodologies - Equilibrium Monte Carlo (EMC), Molecular Dynamics (MD), and Boltzmann Transport Monte Carlo (BTMC). Ion-ion pair correlation functions computed for both monovalent and divalent electrolytes compare very well between the three different methodologies.

KW - Electrolyte

KW - Lennard-Jones

KW - Molecular Dynamics

KW - Monte-Carlo

KW - Pair correlation function

UR - http://www.scopus.com/inward/record.url?scp=4344582597&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=4344582597&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:4344582597

SN - 0972842209

SN - 9780972842204

VL - 3

SP - 447

EP - 451

BT - 2003 Nanotechnology Conference and Trade Show - Nanotech 2003

A2 - Laudon, M.

A2 - Romanowicz, B.

ER -