Oxide–and silicate–water interfaces and their roles in technology and the environment
Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …
activities such as agriculture, water purification, energy production and storage …
Understanding geopolymer binder-aggregate interfacial characteristics at molecular level
The interfacial characteristics of geopolymer binder to aggregate composites are poorly
understood, especially at molecular level. Herein, molecular models are developed to study …
understood, especially at molecular level. Herein, molecular models are developed to study …
A review of molecular dynamics simulations in the designing of effective shale inhibitors: application for drilling with water-based drilling fluids
RE Swai - Journal of Petroleum Exploration and Production …, 2020 - Springer
When drilling for oil and gas, maintaining wellbore stability is of primary importance to
reduce non-productive time and trouble cost. Shale swelling causes many problems related …
reduce non-productive time and trouble cost. Shale swelling causes many problems related …
Thermal and acoustic insulation properties in nanoporous geopolymer nanocomposite
W Sekkal, A Zaoui - Cement and Concrete Composites, 2023 - Elsevier
In building and construction sector, seeking for high thermal and sound insulation materials
is crucial to reach lower carbon footprints and also for curtailed consumption energy either …
is crucial to reach lower carbon footprints and also for curtailed consumption energy either …
Experimental investigation on hydration mechanism of Sichuan shale (China)
J Liu, Z Yang, J Sun, Z Dai, K Lv, Q You - Journal of Petroleum Science and …, 2021 - Elsevier
During the drilling in shale reservoirs using water-based drilling fluids, shale hydration leads
to various risks such as wellbore collapse and stuck drills. However, the mechanism of shale …
to various risks such as wellbore collapse and stuck drills. However, the mechanism of shale …
Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni (II)
Aiming at an atomistic mechanism of heavy metal cation complexing on clay surfaces, we
carried out systematic first principles molecular dynamics (FPMD) simulations to investigate …
carried out systematic first principles molecular dynamics (FPMD) simulations to investigate …
Mechanistic understanding of uranyl ion complexation on montmorillonite edges: a combined first-principles molecular dynamics–surface complexation modeling …
Systematic first-principles molecular dynamics (FPMD) simulations were carried out to study
the structures, free energies, and acidity constants of UO22+ surface complexes on …
the structures, free energies, and acidity constants of UO22+ surface complexes on …
High strength metakaolin-based geopolymer reinforced by pristine and covalent functionalized carbon nanotubes
W Sekkal, A Zaoui - Construction and Building Materials, 2022 - Elsevier
The present work provides new insight into the effects of pristine and functionalized carbon
nanotubes (CNT's) on the mechanical properties of metakaolin-based geopolymer …
nanotubes (CNT's) on the mechanical properties of metakaolin-based geopolymer …
Molecular dynamics simulation of resin adsorption at kaolinite edge sites: Effect of surface deprotonation on interfacial structure
TR Zeitler, JA Greathouse, RT Cygan… - The Journal of …, 2017 - ACS Publications
Low-salinity water flooding, a method of enhanced oil recovery, consists of injecting low
ionic strength fluids into an oil reservoir in order to detach oil from mineral surfaces in the …
ionic strength fluids into an oil reservoir in order to detach oil from mineral surfaces in the …
Mechanism of exfoliation and prediction of materials properties of clay–polymer nanocomposites from multiscale modeling
We describe the mechanism that leads to full exfoliation and dispersion of organophilic clays
when mixed with molten hydrophilic polymers. This process is of fundamental importance for …
when mixed with molten hydrophilic polymers. This process is of fundamental importance for …