### Abstract

We derived a molecular dynamics algorithm capable of simulating heat flow in fluids beyond the linear regime. Unlike the synthetic Evans method, our algorithm establishes real.temperature differences between two regions of the model system by pumping heat continuously into the high-temperature region and taking it away from the low-temperature region. Since there is no solid phase present, the generated density variation is small. The heat flow can be calculated from the energy input and output of the thermostat or can be measured by the method of planes. We performed extensive calculations to study the performance of the algorithm and compared the determined heat conductivity coefficients to results obtained by the synthetic method. For the studied simple fluid model the conductivity was found practically independent of the size of the temperature gradient.

Original language | English |
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Pages (from-to) | 6911-6917 |

Number of pages | 7 |

Journal | Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics |

Volume | 54 |

Issue number | 6 |

Publication status | Published - 1996 |

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### ASJC Scopus subject areas

- Mathematical Physics
- Physics and Astronomy(all)
- Condensed Matter Physics
- Statistical and Nonlinear Physics

### Cite this

**Heat flow studies for large temperature gradients by molecular dynamics simulation.** / Baranyai, A.

Research output: Contribution to journal › Article

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TY - JOUR

T1 - Heat flow studies for large temperature gradients by molecular dynamics simulation

AU - Baranyai, A.

PY - 1996

Y1 - 1996

N2 - We derived a molecular dynamics algorithm capable of simulating heat flow in fluids beyond the linear regime. Unlike the synthetic Evans method, our algorithm establishes real.temperature differences between two regions of the model system by pumping heat continuously into the high-temperature region and taking it away from the low-temperature region. Since there is no solid phase present, the generated density variation is small. The heat flow can be calculated from the energy input and output of the thermostat or can be measured by the method of planes. We performed extensive calculations to study the performance of the algorithm and compared the determined heat conductivity coefficients to results obtained by the synthetic method. For the studied simple fluid model the conductivity was found practically independent of the size of the temperature gradient.

AB - We derived a molecular dynamics algorithm capable of simulating heat flow in fluids beyond the linear regime. Unlike the synthetic Evans method, our algorithm establishes real.temperature differences between two regions of the model system by pumping heat continuously into the high-temperature region and taking it away from the low-temperature region. Since there is no solid phase present, the generated density variation is small. The heat flow can be calculated from the energy input and output of the thermostat or can be measured by the method of planes. We performed extensive calculations to study the performance of the algorithm and compared the determined heat conductivity coefficients to results obtained by the synthetic method. For the studied simple fluid model the conductivity was found practically independent of the size of the temperature gradient.

UR - http://www.scopus.com/inward/record.url?scp=0001195835&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001195835&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001195835

VL - 54

SP - 6911

EP - 6917

JO - Physical review. E

JF - Physical review. E

SN - 2470-0045

IS - 6

ER -