Calculation of diffusion coefficient for supercritical carbon dioxide and carbon dioxide+naphthalene system by molecular dynamics simulation using EPM2 model
スポンサーリンク
概要
- 論文の詳細を見る
NVT ensemble molecular dynamics (MD) simulation has been applied to calculate the self-diffusion coefficients of carbon dioxide and the tracer diffusion coefficients of naphthalene in supercritical carbon dioxide. The simulation was carried out in the pressure range from 8 to 40MPa. The elementary physical model proposed by Harris and Yung was adopted for carbon dioxide and some approximation models were used for naphthalene. The systems of MD simulation for carbon dioxide consist of 256 particles. One naphthalene molecule was added for carbon dioxide+naphthalene system. The system can be assumed to be an infinite dilution condition for carbon dioxide+naphthalene system and the mutual diffusion coefficients are equal to the tracer diffusion coefficients of naphthalene. The self-diffusion coefficients of carbon dioxide and the tracer diffusion coefficients of naphthalene in supercritical carbon dioxide can be calculated by mean square displacement. The calculated results of diffusion coefficients showed good agreement with the experimental data without adjustable parameters. © 2010 Taylor & Francis.
論文 | ランダム
- 糖尿病治療薬 (新薬展望 2009) -- (治療における最近の新薬の位置付け--新薬の広場)
- 有職産婦における分娩結果
- 504 母体血中IGF結合蛋白の動態におよぼすプロテアーゼの存在とその意義
- 460 IGF-IとIGF結合蛋白による母体から胎仔への物質輸送の動的解析
- 187 血管径拍動波形と血流速度波形から胎児血流量を指標とした循環動態の定性分析