报告人介绍：

QiangWang 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 thenconducted postdoctoral research with Prof. Glenn Fredrickson in the Departmentof Chemical Engineering and the Materials Research Laboratory at the Universityof California – Santa Barbara. Since 2004, he has held Assistant, Associate,and Full Professor appointments in the Department of Chemical and BiologicalEngineering (now the School of Biomedical and Chemical Engineering) and theSchool of Materials Science and Engineering at Colorado State University. Hisgroup combines advanced theories and computer simulation techniques toinvestigate the nano- to meso-scale behavior of nanostructured polymericmaterials.

报告摘要：

Polymer self-consistent field (SCF) theory has beenthe most successful molecular-level theory widely applied to variousinhomogeneous polymers (e.g., polymers at surfaces and interfaces, blockcopolymer self-assembly), partly due to its well-developed numerical techniquesenabling fast 3D calculations with high accuracy. Leveraging massive GPUparallelization, 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 ofcontinuous Gaussian chains with the Dirac δ-functionnon-bonded potentials) for block copolymer self-assembly, can solve ~105 variables in less than one minute. We have improved several aspects of thisversion of PSCF and extended it to include various discrete-chain models withfinite-range interactions that are commonly used in molecular simulations,making it far more efficient for automated construction of accurate phasediagrams in block copolymer self-assembly (J. Chem. Theory Comput. 2025, 21,9879). In this talk, I will use several examples to demonstrate the applicationof our improved and extended open-source software package, referred to as PSCF+, to the self-assembly of block copolymersof various chain architectures.