Title： Development a method of Multiscale MolecularSimulation to Investigate Structures, Dynamics, and Crystallization of Polymers

Time：15:00 PM, January 30, 2026

Location：C3-c204, GuangzhouInternational Campus,SCUT

Speaker：Visit Vao-soongnern, Suranaree University of Technology(Thailand)

Abstract：

A method of multiscale molecular simulation has been developed toinvestigate the structures, dynamics, and crystallization of polymers. Chainswere coarse-grained by grouping each monomer unit into one CG bead and thenplaced onto the high coordination lattice with intra- and inter-molecularinteractions represented by the Rotational Isomeric State (RIS) model and theLennard-Jones (LJ) potential energy function, respectively. In the firstexample, the effect of monomer sequences on the structures and dynamics ofcopolymer melts was studied using on-lattice Monte Carlo (MC) simulation ofthese CG models . In the second work, an efficient method to generate the fullyatomistic models of polyether (PEO and PPO) melts can be successfully validatedaccording to the reverse-mapping procedure from CG models . In the final part,the early stage of crystallization induced by an instantaneous quench from themelts of mono- and binary mixtures of polyethylene oligomers at differentcrystallization temperatures was recently reported using the on-lattice MCsimulation of CG models . 

Brief Introduction：

Visit Vao-soongnernreceived his BS degree in Chemistry from Khon Kaen University (Thailand). Afterthat, he got the Royal Thai Government scholarship to study Polymer Science at TheUniversity of Akron (U.S.A.) and got a PhD degree in December 1999. He has beenat School of Chemistry, Suranaree University of Technology (Thailand) sinceJanuary 2000. His current research activities focus on developing a method ofmultiscale molecular simulation of polymers, including polymeric nanostructuredmaterials (nanofilms, nanofibers, nanoparticles), amorphous polymers, andpolymer crystallization. His group also developed a combined computational andexperimental method of molecular dynamic simulation and synchrotron X-Rayabsorption spectroscopy (MD-EXAFS) to characterize the atomistic solvationstructure of polymer/salt electrolytes.