基本信息
浏览量:4
职业迁徙
个人简介
Research Topic
Molecular Simulations and Property Predictions
Our research focuses on the development of novel computational methods for the prediction of material properties and functions. Molecular design, i.e., the design of materials from the chemical structure of molecules, has become an important approach for the development of new materials. However, conventional approach of finding the link between property and molecular structure based on experimental trial and error is often costly and time-consuming. Recent advances in computational techniques provide a new alternative for material development. We have developed a reliable predictive method for the prediction of thermodynamic properties of phase behaviors of fluids. The statistical mechanical mode utilizes molecular interactions from modern computational chemistry and provides accurate predictions of properties within seconds. This method can provide thermodynamic information without input of any experimental data and can be useful for solvent screening and development of new chemical processes. In addition, we have developed a molecular simulation platform where one can create molecular models, conduct molecular dynamic simulations, and perform data analysis. This platform is useful for the understanding the microscopic properties and molecular structures of a material.
Molecular Simulations and Property Predictions
Our research focuses on the development of novel computational methods for the prediction of material properties and functions. Molecular design, i.e., the design of materials from the chemical structure of molecules, has become an important approach for the development of new materials. However, conventional approach of finding the link between property and molecular structure based on experimental trial and error is often costly and time-consuming. Recent advances in computational techniques provide a new alternative for material development. We have developed a reliable predictive method for the prediction of thermodynamic properties of phase behaviors of fluids. The statistical mechanical mode utilizes molecular interactions from modern computational chemistry and provides accurate predictions of properties within seconds. This method can provide thermodynamic information without input of any experimental data and can be useful for solvent screening and development of new chemical processes. In addition, we have developed a molecular simulation platform where one can create molecular models, conduct molecular dynamic simulations, and perform data analysis. This platform is useful for the understanding the microscopic properties and molecular structures of a material.
研究兴趣
论文共 158 篇作者统计合作学者相似作者
按年份排序按引用量排序主题筛选期刊级别筛选合作者筛选合作机构筛选
时间
引用量
主题
期刊级别
合作者
合作机构
Yen-Jen Shih,Shiang-Tai Lin
Fluid phase equilibria (2024): 113959-113959
crossref(2024)
Journal of the Taiwan Institute of Chemical Engineers (2024): 105449
JOURNAL OF CHEMICAL INFORMATION AND MODELINGno. 24 (2023): 7711-7728
Physical review Eno. 3 (2023)
AIChE journalno. 6 (2023)
JOURNAL OF CHEMICAL PHYSICSno. 5 (2023)
Chemical Engineering Process Simulationpp.391-424, (2023)
加载更多
作者统计
#Papers: 158
#Citation: 4123
H-Index: 35
G-Index: 58
Sociability: 6
Diversity: 0
Activity: 1
合作学者
合作机构
D-Core
- 合作者
- 学生
- 导师
数据免责声明
页面数据均来自互联网公开来源、合作出版商和通过AI技术自动分析结果,我们不对页面数据的有效性、准确性、正确性、可靠性、完整性和及时性做出任何承诺和保证。若有疑问,可以通过电子邮件方式联系我们:report@aminer.cn