Interlayer adsorption of cationic dye on cationic surfactant-modified and unmodified montmorillonite
Water pollution by toxic organic dyes is one of the most critical health and environmental
problems worldwide. By means of molecular dynamics method, the present work aims to …
problems worldwide. By means of molecular dynamics method, the present work aims to …
Review of application of molecular dynamic simulations in geological high-level radioactive waste disposal
This review summarizes current progress in molecular dynamic (MD) simulation in the
context of geological high-level radioactive waste disposal (HLRW). Geological HLRW …
context of geological high-level radioactive waste disposal (HLRW). Geological HLRW …
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 …
Oriented Clay Nanopaper from Biobased Components Mechanisms for Superior Fire Protection Properties
F Carosio, J Kochumalayil, F Cuttica… - … applied materials & …, 2015 - ACS Publications
The toxicity of the most efficient fire retardant additives is a major problem for polymeric
materials. Cellulose nanofiber (CNF)/clay nanocomposites, with unique brick-and-mortar …
materials. Cellulose nanofiber (CNF)/clay nanocomposites, with unique brick-and-mortar …
Effect of water content and structural anisotropy on tensile mechanical properties of montmorillonite using molecular dynamics
P Wei, YY Zheng, Y Xiong, S Zhou, K Al-Zaoari… - Applied Clay …, 2022 - Elsevier
The mechanical behavior of montmorillonite is sensitive to water content and structural
anisotropy. In this study, the evolution of atomic structure and mechanical behavior of …
anisotropy. In this study, the evolution of atomic structure and mechanical behavior of …
Structural arrangements of isomorphic substitutions in smectites: Molecular simulation of the swelling properties, interlayer structure, and dynamics of hydrated Cs …
BF Ngouana W, AG Kalinichev - The Journal of Physical Chemistry …, 2014 - ACS Publications
Three new structural models of montmorillonite with differently distributed Al/Si and Mg/Al
substitutions in the tetrahedral and octahedral clay layers are systematically developed and …
substitutions in the tetrahedral and octahedral clay layers are systematically developed and …
Radiocesium interaction with clay minerals: Theory and simulation advances Post–Fukushima
Insights at the microscopic level of the process of radiocesium adsorption and interaction
with clay mineral particles have improved substantially over the past several years, triggered …
with clay mineral particles have improved substantially over the past several years, triggered …
Molecular modeling of water-in-salt electrolytes: A comprehensive analysis of polarization effects and force field parameters in molecular dynamics simulations
Accurate modeling of highly concentrated aqueous solutions, such as water-in-salt (WiS)
electrolytes in battery applications, requires proper consideration of polarization …
electrolytes in battery applications, requires proper consideration of polarization …
Efficient gas and water vapor barrier properties of thin poly (lactic acid) packaging films: Functionalization with moisture resistant nafion and clay multilayers
Poly (lactic acid)(PLA) represents one of the most promising and attractive biobased
polymer for the industrial development of environmentally sustainable packaging. However …
polymer for the industrial development of environmentally sustainable packaging. However …
Nanoscale friction characteristics of hydrated montmorillonites using molecular dynamics
The interparticle friction behavior of saturated clay controls its mechanical properties, but
remains unclear at nanoscale. As one of major clay minerals, the hydrated montmorillonite …
remains unclear at nanoscale. As one of major clay minerals, the hydrated montmorillonite …