Machine learning for molecular thermodynamics

• 作 者: Jiaqi Ding Nan Xu Manh Tien Ng
• 机 构: CollegeofChemicalandBiologicalEngineering,ChemicalandMaterialsEngineeringDepartment,KeyLaboratoryofB
• 出 处: 中国化学工程学报:英文版
• 发表日期: 2021年3期
• 关键词: Machine learning Thermodynamic properties Molecular engineering Molecular simula
• 基金项目: financial supports from the National Natural Science Foundation of China(21676245 and 51933009),the National Key Research and Development Program of China(2017YFB0702502),the Leading Innovative and En

Thermodynamic properties of complex systems play an essential role in developing chemical engineering processes.It remains a challenge to predict the thermodynamic properties of complex systems in a wide range and describe the behavior of ions and molecul