This paper reviews atomistic force field parameterizations for molecular simulations of cementitious minerals, such as tricalcium silicate (C 3 S), portlandite (CH), tobermorites …
As a general-purpose force field for molecular simulations of layered materials and their fluid interfaces, Clayff continues to see broad usage in atomistic computational modeling for …
The first edition of the Handbook of Clay Science published in 2006 assembled the scattered literature on the varied and diverse aspects that make up the discipline of clay …
IC Bourg, CI Steefel - The Journal of Physical Chemistry C, 2012 - ACS Publications
We present molecular dynamics (MD) simulations of water-filled silica nanopores such as those that occur in ordered oxide ceramics (MCM-41, SBA-15), controlled pore glasses …
Two magnesium silicate hydrates (MSH) with structural magnesium/silicon ratios of 0.57±0.08 and 1.07±0.13 were synthesized at room temperature, with one year of synthesis …
MC Pitman, ACT Van Duin - Journal of the American Chemical …, 2012 - ACS Publications
The dynamics of water confined to mesoporous regions in minerals such as swelling clays and zeolites is fundamental to a wide range of resource management issues impacting …
X Shen, IC Bourg - Journal of Colloid and Interface Science, 2021 - Elsevier
Colloidal interactions between clay nanoparticles have been studied extensively because of their strong influence on the hydrology and mechanics of many soils and sedimentary …
Many countries intend to use compacted bentonite as a barrier in their deep geological repositories for nuclear waste. In order to describe and predict hydraulic conductivity or …
M Holmboe, IC Bourg - The Journal of Physical Chemistry C, 2014 - ACS Publications
The diffusion coefficients (D) of water and solutes in nanoporous Na-smectite clay barriers have been widely studied because of their importance in high-level radioactive waste …