52 citations · 71 across the 4 of their papers we have counts for
4 papers
Computer Simulation of Carbonization and Graphitization of Coal
C. Ugwumadu, R. Olson, N. L. Smith +4
This study describes computer simulations of carbonization and graphite formation, including the effects of hydrogen, nitrogen, oxygen, and sulfur. We introduce a novel technique t…
Formation of amorphous carbon multi-walled nanotubes from random initial configurations
C. Ugwumadu, R. Thapa, Y. Al-Majali +2
Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gau…
Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential
C. Ugwumadu, K. Nepal, R. Thapa +4
Multi-shell fullerenes "buckyonions" were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potentia…
Ab initio simulation of amorphous graphite
Rajendra Thapa, Chinonso Ugwumadu, Kishor Nepal +2
A disorder-order transition from amorphous carbon (aC) to layered amorphous graphene (LAG) has been predicted using ab-initio methods. Amorphous carbon at densities close to the gr…