It is our great pleasure to publish this special issue of“Molecular Thermodynamics for Green Engineering” in honor of Professor Wenchuan Wang on the occasion of his 80th birthday.rnAs one of the pioneers in chemical engineering thermo-dynamics and Monte Carlo simulation in China, Professor Wang mentored many PhD students and young colleagues. He made extensive contributions to the fields of chemical and environmental engineering. Some influential publications from his early career concerned the equations of state (EOS) for chlorofluorocarbons (CFCs), simplified hole models and group-contribution methods for polymer solutions. He also contributed to the development of force fields of ionic liquids for practical applications, including carbon dioxide capture and the dissolution of cellulose as well as to the thermody-namics and catalysis of metallic nanoclusters. Impressively, he and his colleagues proposed a multiscale simulation method to predict adsorption and separation of gas like hydrogen storage and CO2 capture in MOF/COF and porous carbon materials by combining the first-principles calculation and grand canonical Monte Carlo simulation. The theoretical predictions are often supported with experimental measurements.