报告人：Qiang Wang 教授

主持人：张朋飞研究员

时间：2025年12月29日 下午2:00

地点：复合材料协同创新中心大楼A212

报告人介绍：

Qiang Wang earned his B.S. in Chemical Engineering from Tsinghua University in 1993, and his Ph.D. in Chemical Engineering from the University of Wisconsin – Madison in 2002 advised by Prof. Juan de Pablo and Prof. Paul Nealey. He then conducted postdoctoral research with Prof. Glenn Fredrickson in the Department of Chemical Engineering and the Materials Research Laboratory at the University of California – Santa Barbara. Since 2004, he has held Assistant, Associate, and Full Professor appointments in the Department of Chemical and Biological Engineering (now the School of Biomedical and Chemical Engineering) and the School of Materials Science and Engineering at Colorado State University. His group combines advanced theories and computer simulation techniques to investigate the nano- to meso-scale behavior of nanostructured polymeric materials.

报告摘要：

Polymer self-consistent field (SCF) theory has been the most successful molecular-level theory widely applied to various inhomogeneous polymers (e.g., polymers at surfaces and interfaces, block copolymer self-assembly), partly due to its well-developed numerical techniques enabling fast 3D calculations with high accuracy. Leveraging massive GPU parallelization, the recently released C++/CUDA version of PSCF (Cheong et al., Eur. Phys. J. E 2020, 43, 15), an open-source software package for real-space SCF calculations of the “standard” model (i.e., incompressible melts of continuous Gaussian chains with the Dirac d-function non-bonded potentials) for block copolymer self-assembly, can solve ~10⁵ variables in less than one minute. We have improved several aspects of this version of PSCF and extended it to include various discrete-chain models with finite-range interactions that are commonly used in molecular simulations, making it far more efficient for automated construction of accurate phase diagrams in block copolymer self-assembly (J. Chem. Theory Comput. 2025, 21, 9879). In this talk, I will use several examples to demonstrate the application of our improved and extended open-source software package, referred to as PSCF+ (https://github.com/qwcsu/PSCFplus), to the self-assembly of block copolymers of various chain architectures.