Sorption mechanisms of chemicals in soils
DG Strawn - Soil Systems, 2021 - mdpi.com
Sorption of chemicals onto soil particle surfaces is an important process controlling their
availability for uptake by organisms and loss from soils to ground and surface waters. The …
availability for uptake by organisms and loss from soils to ground and surface waters. The …
Molecular dynamics modeling of the structure, dynamics and energetics of mineral–water interfaces: Application to cement materials
AG Kalinichev, J Wang, RJ Kirkpatrick - Cement and Concrete Research, 2007 - Elsevier
This paper reviews molecular modeling studies of water structure in nano-confinement and
at fluid–solid interfaces and presents new molecular dynamics (MD) modeling results for …
at fluid–solid interfaces and presents new molecular dynamics (MD) modeling results for …
Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field
RT Cygan, JJ Liang, AG Kalinichev - The Journal of Physical …, 2004 - ACS Publications
The fate of chemical and radioactive wastes in the environment is related to the ability of
natural phases to attenuate and immobilize contaminants through chemical sorption and …
natural phases to attenuate and immobilize contaminants through chemical sorption and …
[图书][B] Handbook of layered materials
Focusing on layered compounds at the core of materials intercalation chemistry, this
reference comprehensively explores clays and other classes of materials exhibiting the …
reference comprehensively explores clays and other classes of materials exhibiting the …
Force field for mica-type silicates and dynamics of octadecylammonium chains grafted to montmorillonite
Layered silicates are widely used in nanotechnology and composite materials. We describe
a force field for phyllosilicates (mica, montmorillonite, and pyrophyllite) on the basis of …
a force field for phyllosilicates (mica, montmorillonite, and pyrophyllite) on the basis of …
Molecular dynamics modeling of chloride binding to the surfaces of calcium hydroxide, hydrated calcium aluminate, and calcium silicate phases
AG Kalinichev, RJ Kirkpatrick - Chemistry of Materials, 2002 - ACS Publications
Molecular dynamics computer simulations are performed to study the structure and
dynamical behavior of chloride and associated cations at the interfaces between aqueous …
dynamical behavior of chloride and associated cations at the interfaces between aqueous …
Atomic charges for classical simulations of polar systems
Structure and reactivity often are dependent on the polarity of chemical bonds. This
relationship is reflected by atomic charges in classical (semiempirical) atomistic simulations; …
relationship is reflected by atomic charges in classical (semiempirical) atomistic simulations; …
Molecular dynamics simulations of water and sodium diffusion in smectite interlayer nanopores as a function of pore size and temperature
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 …
have been widely studied because of their importance in high-level radioactive waste …
Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study
J Wang, AG Kalinichev, RJ Kirkpatrick - Geochimica et cosmochimica acta, 2006 - Elsevier
Molecular dynamics computer simulations of the molecular structure, diffusive dynamics and
hydration energetics of water adsorbed on (001) surfaces of brucite Mg (OH) 2, gibbsite Al …
hydration energetics of water adsorbed on (001) surfaces of brucite Mg (OH) 2, gibbsite Al …
Self-assembly of alkylammonium chains on montmorillonite: effect of chain length, head group structure, and cation exchange capacity
The structure and dynamics of alkylammonium-modified montmorillonites with different
cation exchange capacity (CEC), ammonium head groups, and chain length is investigated …
cation exchange capacity (CEC), ammonium head groups, and chain length is investigated …