4 papers
NAVIS: A LAMMPS-Python framework for efficient computation of nanochannel velocity and thermal interfacial slip
Sleeba Varghese, Sobin Alosious, Jesper Schmidt Hansen +1
We present NAVIS (NAnochannel Velocity and thermal Interfacial Slip), a LAMMPS-Python scripted toolkit for computing the Navier (hydrodynamic) friction coefficient and Kapitza (the…
ADEPT-PolyGraphMT: Automated Molecular Simulation and Multi-Task Multi-Fidelity Machine Learning for Polymer Property Generation and Prediction
Sobin Alosious, Yuhan Liu, Jiaxin Xu +4
The discovery of polymers with targeted properties is challenged by the vast chemical design space and the limited availability of consistent, high-quality data across multiple pro…
Study of the Molecular Level Mechanism of Nanoscale Alternating Current Electrohydrodynamic Flow
Sobin Alosious, Fiach Antaw, Matt Trau +2
This study investigates the molecular-level mechanism of Alternating Current Electrohydrodynamic (AC-EHD) flow in nanopores under high-frequency conditions, using molecular dynamic…
Open Polymer Challenge: Post-Competition Report
Gang Liu, Sobin Alosious, Subhamoy Mahajan +9
Machine learning (ML) offers a powerful path toward discovering sustainable polymer materials, but progress has been limited by the lack of large, high-quality, and openly accessib…