2023 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods II

Chair

Gul Zerze, Princeton University

Co-Chair

Michael Howard, University of Texas At Austin

Presentations

03:30 PM

(544a) Enhanced Sampling Molecular Dynamics Simulations of Polymorphism in Molecular Crystals
Oren Elishav, Roy Podgaetsky, T. Kyle Vanderlick, Barak Hirshberg

03:42 PM

(544b) The Role of the Solvent in Crystal Nucleation from Solution: A Novel Approach
E. Daniel Cárdenas-Vásquez, Erik Santiso

03:54 PM

(544c) On the Challenge of Sampling Multiple Nucleation Pathways: A Case Study of Heterogeneous Ice Nucleation on FCC (211) Surface
Wanyu Zhao, Tianshu Li

04:18 PM

(544e) Novel Patch Formation in Ligand-Grafted, Anisotropic, Nanoparticle Stencils
Tommy Waltmann, Thi Vo, Sharon C. Glotzer, Ahyoung Kim, Qian Chen

04:30 PM

(544f) A More Efficient Model for the Emergent Ionic Conduction in Aliovalently Doped Zirconia
Bharathi Bandi

04:42 PM

(544g) A Probabilistic Microkinetic Modeling Framework for Catalytic Surface Reactions
Aditya Kumar, Abhijit Chatterjee

04:54 PM

(544h) Bridging the Gap between the Experimental and Computational Catalysis Communities: Recent Advances and Challenges
Ambarish Kulkarni, Rachita Rana, Simon Bare

05:06 PM

(544i) Dynamic Molecular Modes to Interpret NMR Relaxation at High Frequencies: Theory and Applications
Thiago Jose Pinheiro Dos Santos, Dilip Asthagiri, Philip Singer, Walter Chapman

05:18 PM

(544j) Development of Heteroatomic Constant Potential Method for Mxene-Based Supercapacitors
Xiaobo Lin, Shern R. Tee, Paul R.C. Kent, Debra J. Searles, Peter T. Cummings

05:30 PM

(544k) Estimating and Correcting DFT Error of Metal-Organic Frameworks through Molecular Derivatives
Yeongsu Cho, Aditya Nandy, Chenru Duan, Heather Kulik

05:42 PM

(544l) Optimization of Vaspsol Solvation Free Energy Predictions
Richard G. Hennig, Eric Fonseca, Sean Florez