cemff: A force field database for cementitious materials including validations, applications and opportunities
This paper reviews atomistic force field parameterizations for molecular simulations of
cementitious minerals, such as tricalcium silicate (C 3 S), portlandite (CH), tobermorites …
cementitious minerals, such as tricalcium silicate (C 3 S), portlandite (CH), tobermorites …
Advances in clayff molecular simulation of layered and nanoporous materials and their aqueous interfaces
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 …
interfaces, Clayff continues to see broad usage in atomistic computational modeling for …
IR spectra of clay minerals
This chapter presents typical mid-IR (MIR) and near-IR (NIR) spectra of different clay mineral
families and discusses how basic information on crystal chemistry can be derived. MIR …
families and discusses how basic information on crystal chemistry can be derived. MIR …
Clay mineral–water interactions
CT Johnston - Developments in clay science, 2018 - Elsevier
The interaction of water with clay minerals is central to a wide range of disciplines that span
from fundamental particles used in materials science and engineering to applied aspects in …
from fundamental particles used in materials science and engineering to applied aspects in …
Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field
Abstract Ettringite,(Ca 6 [Al (OH) 6] 2 [SO 4] 3· nH 2 O, n= 24–27), is one of the common
phases of cement and plays an important role in cement chemistry as the primary cause of …
phases of cement and plays an important role in cement chemistry as the primary cause of …
Understanding shale gas: Recent progress and remaining challenges
Because of a number of technological advancements, unconventional hydrocarbons, and in
particular shale gas, have transformed the US economy. Much is being learned, as …
particular shale gas, have transformed the US economy. Much is being learned, as …
Swelling of montmorillonite from molecular simulations: Hydration diagram and confined water properties
L Brochard - The Journal of Physical Chemistry C, 2021 - ACS Publications
Swelling clays are known to exhibit crystalline swelling at the layer scale (∼ nm): X-ray
diffraction (XRD) identifies discrete jumps in interlayer spacing upon a change in relative …
diffraction (XRD) identifies discrete jumps in interlayer spacing upon a change in relative …
Transport properties of shale gas in relation to kerogen porosity
Kerogen is a microporous amorphous solid, which is the major component of the organic
matter scattered in the potentially lucrative shale formations hosting shale gas. A deeper …
matter scattered in the potentially lucrative shale formations hosting shale gas. A deeper …
Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations
The siloxane surface of uncharged clays is known to be hydrophobic, which is supported by
strong experimental and theoretical evidence. For the siloxane surface of charged clays, like …
strong experimental and theoretical evidence. For the siloxane surface of charged clays, like …
Methods for determination of the layer charge of smectites: a critical assessment of existing approaches
Layer charge is an important property of 2: 1 phyllosilicates originating from isomorphic
substitutions in the structure, from vacancies in the octahedral sheet and from unsatisfied …
substitutions in the structure, from vacancies in the octahedral sheet and from unsatisfied …