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Data for: Computational Study of Water Adsorption on Halloysite Nanotube in Different pH Environments

Mendeley Data2020-04-06 更新2026-04-09 收录

材料吸附模拟

界面化学

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Optimized structures of all systems reported in the manuscript

本论文中报道的所有体系的优化结构

应用场景：

创建时间：

2020-04-06

界面化学

材料科学

Polyelectrolyte/surfactant (P/S) adsorption layers have been studied for decades as a result of their many applications. Recently, we have exploited non-equilibrium effects to develop a methodology fo

Mendeley Data2024-01-31 更新100

Is the interaction between graphene oxide and minerals reversible?-dataset

纳米材料环境行为

界面化学

Adsorption and desorption were used to study the reversibility of interaction between GO and goethite/kaolinite. Result showed that the pH value, ionic strength, and temperature had significant effect

科学数据银行2022-10-26 更新60

Understanding the Influence of Pore Heterogeneity on Water Adsorption in Realistic Molecular Models of Activated Carbons

材料吸附模拟

活性炭水吸附机理

Grand canonical Monte Carlo simulations are performed to study the adsorption of water at 300 K in realistic molecular models of three activated carbon samples, namely, CS400, CS1000, and CS1000a. CS4

Figshare2018-12-11 更新40

FukuiGrid: A Python code for c-DFT in solid-state chemistry

表面反应性计算

材料吸附模拟

FukuiGrid is a Python-based code that calculates Fukui functions and Fukui potentials in systems with periodic boundary conditions, making it a valuable tool for solid-state chemistry. It focuses on c

Mendeley Data70

Irreversible Trace Metal Binding to Goethite Controlled by the Ion Size [dataset]

痕量金属固定

界面化学

The dynamics of trace metals at mineral surfaces influence their fate and bioaccessibility in the environment. Trace metals on iron (oxyhydr)oxide surfaces display adsorption–desorption hysteresis, su

DataCite Commons2024-07-16 更新40

Data for: Computational Study of Water Adsorption on Halloysite Nanotube in Different pH Environments

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