A Particle-Continuum Hybrid Framework for Transport Phenomena and Chemical Reactions in Multicomponent Systems at the Micro and Nanoscale
A Particle-Continuum Hybrid Framework for Transport Phenomena and Chemical Reactions in Multicomponent Systems at the Micro and Nanoscale
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DOI：
10.1115/1.4030223
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发表时间：
2015-09
影响因子：
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通讯作者：
A. Alexiadis;D. Lockerby;M. Borg;J. Reese
中科院分区：
文献类型：
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作者：
A. Alexiadis;D. Lockerby;M. Borg;J. Reese
粒子-连续混合拉普拉斯方法扩展为一个框架，用于模拟在微观和纳米级的流体中的所有传输现象，包括多组分传质和化学反应。对该方法进行了说明，并讨论了微观与宏观、宏观与微观耦合的步骤。讨论了两种降噪技术（即盆景盒（BB）和无缝策略）。与基准的全分子动力学（MD）的情况下，微米和纳米热和反应流的比较显示出良好的协议和良好的计算效率。
The particle-continuum hybrid Laplacian method is extended as a framework for modeling all transport phenomena in fluids at the micro and nanoscale including multicomponent mass transfer and chemical reactions. The method is explained, and the micro-to-macro and macro-to-micro coupling steps are discussed. Two techniques for noise reduction (namely, the bonsai box (BB) and the seamless strategy) are discussed. Comparisons with benchmark full-molecular dynamics (MD) cases for micro and nano thermal and reacting flows show excellent agreement and good computational efficiency.