### Abstract

An NVT ensemble single-site model molecular dynamics simulation using a leapfrog algorithm with a constraint method for constant temperature has been applied to calculate the self-diffusion coefficients for pure carbon dioxide and the tracer diffusion coefficients for the carbon dioxide + naphthalene system at 308.2 K in the pressure range from 7 to 20 MPa. The simulation results of the self-diffusion and tracer diffusion coefficients are compared with the experimental data. The calculated tracer diffusion coefficients of carbon dioxide for the carbon dioxide + naphthalene system are slightly smaller than the self-diffusion coefficients for pure carbon dioxide at the same pressures near the critical point of carbon dioxide. However, the anomalous decrease of diffusion coefficients observed in the experimental data for mixture systems is not shown in the present simulation results.

Original language | English |
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Pages (from-to) | 4567-4570 |

Number of pages | 4 |

Journal | Industrial and Engineering Chemistry Research |

Volume | 39 |

Issue number | 12 |

DOIs | |

Publication status | Published - Jan 1 2000 |

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### All Science Journal Classification (ASJC) codes

- Chemistry(all)
- Chemical Engineering(all)
- Industrial and Manufacturing Engineering

### Cite this

**Calculation of self-diffusion and tracer diffusion coefficients near the critical point of carbon dioxide using molecular dynamics simulation.** / Higashi, Hidenori; Iwai, Yoshio; Arai, Yasuhiko.

Research output: Contribution to journal › Article

*Industrial and Engineering Chemistry Research*, vol. 39, no. 12, pp. 4567-4570. https://doi.org/10.1021/ie000173x

}

TY - JOUR

T1 - Calculation of self-diffusion and tracer diffusion coefficients near the critical point of carbon dioxide using molecular dynamics simulation

AU - Higashi, Hidenori

AU - Iwai, Yoshio

AU - Arai, Yasuhiko

PY - 2000/1/1

Y1 - 2000/1/1

N2 - An NVT ensemble single-site model molecular dynamics simulation using a leapfrog algorithm with a constraint method for constant temperature has been applied to calculate the self-diffusion coefficients for pure carbon dioxide and the tracer diffusion coefficients for the carbon dioxide + naphthalene system at 308.2 K in the pressure range from 7 to 20 MPa. The simulation results of the self-diffusion and tracer diffusion coefficients are compared with the experimental data. The calculated tracer diffusion coefficients of carbon dioxide for the carbon dioxide + naphthalene system are slightly smaller than the self-diffusion coefficients for pure carbon dioxide at the same pressures near the critical point of carbon dioxide. However, the anomalous decrease of diffusion coefficients observed in the experimental data for mixture systems is not shown in the present simulation results.

AB - An NVT ensemble single-site model molecular dynamics simulation using a leapfrog algorithm with a constraint method for constant temperature has been applied to calculate the self-diffusion coefficients for pure carbon dioxide and the tracer diffusion coefficients for the carbon dioxide + naphthalene system at 308.2 K in the pressure range from 7 to 20 MPa. The simulation results of the self-diffusion and tracer diffusion coefficients are compared with the experimental data. The calculated tracer diffusion coefficients of carbon dioxide for the carbon dioxide + naphthalene system are slightly smaller than the self-diffusion coefficients for pure carbon dioxide at the same pressures near the critical point of carbon dioxide. However, the anomalous decrease of diffusion coefficients observed in the experimental data for mixture systems is not shown in the present simulation results.

UR - http://www.scopus.com/inward/record.url?scp=0034411953&partnerID=8YFLogxK

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U2 - 10.1021/ie000173x

DO - 10.1021/ie000173x

M3 - Article

AN - SCOPUS:0034411953

VL - 39

SP - 4567

EP - 4570

JO - Industrial & Engineering Chemistry Research

JF - Industrial & Engineering Chemistry Research

SN - 0888-5885

IS - 12

ER -