CAJ | 학술논문

总结了不同尺度分子模拟技术在化工中的发展现状，利用量化计算的方法，可以研究纳微尺度表界面的活性及其对催化反应的影响。采用分子动力学模拟可很方便地研究受限条件下流体行为，采用粗粒化模拟技术可研究介观结构。最后介绍了反应力场模拟这种涵盖反应和传递的模拟新方法。随着模拟理论和并行技术的进步，分子模拟的定量化程度越来越高，必将与化工应用的实验结果越来越有可比性，从而在化工生产和实践中担当更重要的角色。
총결료불동척도분자모의기술재화공중적발전현상，이용양화계산적방법，가이연구납미척도표계면적활성급기대최화반응적영향。채용분자동역학모의가흔방편지연구수한조건하류체행위，채용조립화모의기술가연구개관결구。최후개소료반응력장모의저충함개반응화전체적모의신방법。수착모의이론화병행기술적진보，분자모의적정양화정도월래월고，필장여화공응용적실험결과월래월유가비성，종이재화공생산화실천중담당경중요적각색。
Applications of multiscale simulation in chemical engineering were reviewed. The quantum chemistry methods could be used to study the surface and interface activity and its effect on catalytic reaction on microscale. Molecular dynamics simulations were readily used to study the behavior of confined fluids. As an indispensable part of multi-scale simulation, coarse-grained simulations were used to study mesoscopic structures. Finally, a new approach of reactive force field simulation which covering reaction and transportation was introduced. With the advances in parallel simulation technology and the developments in simulation theory, the results of molecular simulation will be in good agreements with that of experiments. Molecular simulation will play an important role in chemical process and product design for chemical industry.