1. Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems Open Access Author: Yoon, Kichul Title: Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems Graduate Program: Mechanical Engineering Keywords: ReaxFFreactive force fieldirradiation of graphenebombardment of graphenedefects in graphenefracture of graphenepenetration of graphenebismuth force fieldnanoporesmechanical failure File: Download Kichul_Dissertation_final.pdf Committee Members: Adri van Duin, Dissertation Advisor/Co-AdvisorAdri van Duin, Committee Chair/Co-ChairMd Amanul Haque, Committee MemberDonghai Wang, Committee MemberMichael John Janik, Outside Member
2. PROTON HOPPING IN A SINGLE LAYER WATER BETWEEN MXENE LAYERS USING REAXFF MD SIMULATION Open Access Author: Jo, Gunwoo Title: PROTON HOPPING IN A SINGLE LAYER WATER BETWEEN MXENE LAYERS USING REAXFF MD SIMULATION Graduate Program: Mechanical Engineering Keywords: MXenesReaxFFProton hoppingDiffusion constantMD simulation File: Download Master_Thesis_Gunwoo_Jo.pdf Committee Members: Adri van Duin, Thesis Advisor/Co-AdvisorDonghai Wang, Committee Member
