157 citations · 291 across the 6 of their papers we have counts for
6 papers
pyMSER -- An open-source library for automatic equilibration detection in molecular simulations
Felipe Lopes Oliveira, Binquan Luan, Pierre Mothé Esteves +2
Automated molecular simulations are used extensively for predicting material properties. Typically, these simulations exhibit two regimes: a dynamic equilibration part, followed by…
CRAFTED -- An exploratory database of simulated adsorption isotherms of metal-organic frameworks
Felipe Lopes Oliveira, Conor Cleeton, Rodrigo Neumann Barros Ferreira +4
Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture applic…
AI powered, automated discovery of polymer membranes for carbon capture
Ronaldo Giro, Hsianghan Hsu, Akihiro Kishimoto +6
The generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of potent drugs to effic…
Nanopores in atomically thin 2D nanosheets limit aqueous ssDNA transport
Alex Smolyanitsky, Binquan Luan
Nanopores in 2D materials are highly desirable for DNA sequencing, yet achieving single-stranded DNA (ssDNA) transport through them is challenging. Using density functional theory…
Contact and Friction of Nano-Asperities: Effects of Adsorbed Monolayers
Shengfeng Cheng, Binquan Luan, Mark O. Robbins
Molecular dynamics simulations are used to study contact between a rigid, nonadhesive, spherical tip with radius of order 30nm and a flat elastic substrate covered with a fluid mon…
Contact of Single Asperities with Varying Adhesion: Comparing Continuum Mechanics to Atomistic Simulations
Binquan Luan, Mark O. Robbins
Atomistic simulations are used to test the equations of continuum contact mechanics in nanometer scale contacts. Nominally spherical tips, made by bending crystals or cutting cryst…