Dr. He Publishes Computational Study of Borosilicate Glass

Dr. Haiying He recently published a paper in the International Journal of Applied Glass Science in 
collaboration with Dr. Peter Zapol (Argonne National Laboratory), Dr. Kideok D. Kwon (Kangwon 
National University), and Dr. Louise J. Criscenti (Sandia National Laboratories).


The paper reports the simulated structure of sodium borosilicate glass using classical molecular 
dynamics and calculated reaction barriers for hydrolysis reactions on the glass surface using density 
functional theory. These results provide useful information about the dissolution processes of 
borosilicate glasses, and shed light on mechanisms of degradation of nuclear waste forms. Dr. He’s 
contribution was calculation of reaction barriers under different pH conditions using the first-principles 
approach.


http://onlinelibrary.wiley.com/doi/10.1111/ijag.12052/abstract