Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis

Wimalasiri, Pubudu N.; Nguyen, Nuong P.; Senanayake, Hasini S.; Laird, Brian B.; Thompson, Ward H.

doi:10.1021/acs.jpcc.1c06580

Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis

Journal Article · 19 October 2021 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c06580· OSTI ID:1978009

Wimalasiri, Pubudu N. ^[1]; Nguyen, Nuong P. ^[1]; Senanayake, Hasini S. ^[1]; ^[1]; ^[1]

Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, United States

Not provided.

Research Organization:: Univ. of Kansas, Lawrence, KS (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019488

OSTI ID:: 1978009

Journal Information:: Journal of Physical Chemistry. C, Vol. 125, Issue 42; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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