Papers citing Molecular Dynamics Simulation of the Energetics and Structure of Layered Double Hydroxides Intercalated with Carboxylic Acids
Cadmium–Aluminum Layered Double Hydroxide Microspheres for Photocatalytic CO2 Reduction
ChemSusChem · 2016-03-29
Daniel Saliba, Alaa Ezzeddine, Rachid Sougrat, Niveen M. Khashab, Mohamad Hmadeh, Mazen Al‐Ghoul
Read original paper ↗ ·Changes in the Interlayer Structure and Thermodynamics of Hydrated Montmorillonite Under Basin Conditions: Molecular Simulation Approaches
Clays and Clay Minerals · 2016-08-01
Jinhong Zhou, Xiancai Lu, Edo Sicco Boek
Read original paper ↗ ·Kinetics of intercalation of fluorescent probes in magnesium–aluminium layered double hydroxide within a multiscale reaction–diffusion framework
Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · 2016-10-03
Daniel Saliba, Mazen Al‐Ghoul
Read original paper ↗ ·Study of the Thermal Stability of Hydrotalcite and Carbon Dioxide Capture Capacity of Hydrotalcite-derived Mixed Oxides using Molecular Dynamics Simulation
ERA: Education and Research Archive (University of Alberta) · 2017-01-01
Muziyuan Gao
Read original paper ↗ ·Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications
Surface Science Reports · 2017-02-01
Hendrik Heinz, Chandrani Pramanik, Özge Heinz, Yifu Ding, Ratan K. Mishra, Delphine Marchon, Robert J. Flatt, Irina Estrela‐Lopis, Jordi Llop, Sergio Enrique Moya, Ronald F. Ziolo
Read original paper ↗ ·Effects of cement organic additives on the adsorption of uranyl ions on calcium silicate hydrate phases : experimental determination and computational molecular modelling
Unknown journal · 2017-02-20
Юлія Андронюк
Read original paper ↗ ·DFT study of the intercalation of layered double hydroxides and layered hydroxide salts with dodecylsulfate and dodecylbenzene sulfonate: Exfoliation and hydration properties
Applied Clay Science · 2017-03-23
Sérgio R. Tavares, Fernando Wypych, Alexandre Amaral Leitão
Read original paper ↗ ·Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study
Minerals · 2017-03-30
Yingchun Zhang, Xiandong Liu, Chi Zhang, Mengjia He, Xiancai Lu
Read original paper ↗ ·A comparative study of co-precipitation and sol-gel synthetic approaches to fabricate cerium-substituted Mg Al layered double hydroxides with luminescence properties
Applied Clay Science · 2017-04-02
A. Smalenskaite, D.E.L. Vieira, Andrei N. Salak, M.G.S. Ferreira, Artūras Katelnikovas, Aivaras Kareiva
Read original paper ↗ ·Facile synthesis and characterization of acetate intercalated Co-La layered double hydroxide
Journal of Rare Earths · 2017-04-29
Meenakshi Pokhriyal, S. Uma, R. Nagarajan
Read original paper ↗ ·Exfoliation of layered double hydroxide solids into functional nanosheets
Applied Clay Science · 2017-05-13
Ning Mao, Chun Hui Zhou, Dong Shen Tong, Wei hua Yu, Chun Xiang Lin
Read original paper ↗ ·Rehabilitation of Biological Characteristics in Mine Tailings
CRC Press eBooks · 2017-09-08
Longbin Huang, Fang You
Read original paper ↗ ·: A force field database for cementitious materials including validations, applications and opportunities
Cement and Concrete Research · 2017-10-12
Ratan K. Mishra, Aslam Kunhi Mohamed, David Geissbühler, Hegoi Manzano, Tariq Jamil, Rouzbeh Shahsavari, Andrey G. Kalinichev, Sandra Galmarini, Lei Tao, Hendrik Heinz, Roland J.‐M. Pellenq, Adri C. T. van Duin, Stephen C. Parker, Robert J. Flatt, Paul Bowen
Read original paper ↗ ·Direct comparison among the formation of terephthalate- and carbonate-intercalated Mg-Al-LDH: The influence of the high aluminum content
Applied Clay Science · 2017-10-20
Inna M. Nangoi, Arnaldo C. Faro, Wladmir F. Souza, Sandra S. X. Chiaro, Alexandre Amaral Leitão
Read original paper ↗ ·Study of Thermal Stability of Hydrotalcite and Carbon Dioxide Adsorption Behavior on Hydrotalcite-Derived Mixed Oxides Using Atomistic Simulations
ACS Omega · 2018-09-27
Muziyuan Gao, Mohammad Khalkhali, Seth Beck, Phillip Y. K. Choi, Hao Zhang
Read original paper ↗ ·Role of Cations in Adsorption of Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Simulation Studies
The Journal of Physical Chemistry C · 2018-12-25
Mohan Maruthi Sena, Marimuthu Krishnan
Read original paper ↗ ·Investigation of benzophenone adsolubilized into Zn3Al-LDH intercalated with dodecylsulfate by DFT calculations
Applied Clay Science · 2019-06-10
Inna M. Nangoi, Sérgio R. Tavares, Fernando Wypych, Alexandre Amaral Leitão
Read original paper ↗ ·Anion exchange behavior of M II Al layered double hydroxides: a molecular dynamics and DFT study
Physical Chemistry Chemical Physics · 2020-01-01
Xiaojie Zhao, Yuquan Zhu, Simin Xu, Huimin Liu, Pan Yin, Yu-Liang Feng, Hong Juan Yan
Read original paper ↗ ·Layered double hydroxide–borate composites supported on magnetic nanoparticles: preparation, characterization and molecular dynamics simulations
Journal of Porous Materials · 2020-01-10
Ahmet Nedim Ay, Birgül Zümreoğlu‐Karan, Andrey G. Kalinichev, V. Rives, Raquel Trujillano, Abidin Temel
Read original paper ↗ ·Interlayer hydrogen bonding directed magnetic properties for a different number of water-intercalated structural heterometallic phosphates based on paddlewheel units Ru 2 (PO 4 ) 4 6−
Dalton Transactions · 2021-01-01
Xiang-Xian Xue, Tuo Ding, Pei Zhang, Jianhui Yang, Bin Liu
Read original paper ↗ ·Layered Double Hydroxides-Based Mixed Metal Oxides: Development of Novel Structured Sorbents for CO2Capture Applications
ACS Applied Materials & Interfaces · 2021-03-04
Manohara Gudiyor Veerabhadrappa, M. Mercedes Maroto‐Valer, Yuhang Chen, Susana García
Read original paper ↗ ·Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces
The Journal of Physical Chemistry C · 2021-07-22
Randall T. Cygan, Jeffery A. Greathouse, Andrey G. Kalinichev
Read original paper ↗ ·A Molecular Dynamics Simulation Study of Fe-Containing Palygorskite
Clays and Clay Minerals · 2021-08-01
Zhijun Lu, Jinhong Zhou, Xiancai Lu
Read original paper ↗ ·Nickel–Iron Layered Double Hydroxide Dispersions in Ethanol Stabilized by Acetate Anions
Inorganic Chemistry · 2022-03-07
Marco Piccinni, Sebastiano Bellani, Gabriele Bianca, Francesco Bonaccorso
Read original paper ↗ ·Atomistic Insight into the Hydration States of Layered Double Hydroxides
ACS Omega · 2022-04-02
Xiaojing Li, Tim Würger, Christian Feiler, Robert H. Meißner, Maria Serdechnova, Carsten Blawert, Mikhail L. Zheludkevich
Read original paper ↗ ·Theoretical Tools to Study Solvation in Liquid and Nanoconfined Phases
Unknown journal · 2022-12-12
Vishal Kumar Porwal
Read original paper ↗ ·Theoretical Study on the Swelling Mechanism and Structural Stability of Ni3Al-LDH Based on Molecular Dynamics
ACS Omega · 2023-01-10
Xiaoliang Wang, Leiming Chang, Haonan Zhao, Zhenqiu Yu, Yingkai Xia, Chuanhui Huang, Shaobin Yang, Guoxiang Pan, Shengjie Xia, Yi Liu, Jingxin Fan
Read original paper ↗ ·Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations
Journal of Computational Chemistry · 2023-06-10
Vishal Kumar Porwal, Antoine Carof, Francesca Ingrosso
Read original paper ↗ ·Molecular-level insights into the corrosion protection mechanism of Mg/Al CO32−-LDH films on steel in aqueous chloride environments
Applied Clay Science · 2023-09-15
Qingrui Yang, Ming Peng, Wenjie Liu, Biqin Dong, Dongshuai Hou, Yuanyuan Zhang, Shuxian Hong
Read original paper ↗ ·Structural and Spectroscopic Properties of Butanediol-Modified Boehmite Materials
The Journal of Physical Chemistry C · 2024-02-15
Jeffery A. Greathouse, Philippe F. Weck, Nelson S. Bell, Jessica Nicole Kruichak, Edward Matteo
Read original paper ↗ ·Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study
Molecules · 2024-04-18
Vishal Kumar Porwal, Erwan André, Antoine Carof, Adolfo Bastida, Cédric Carteret, Francesca Ingrosso
Read original paper ↗ ·Unveiling the corrosion inhibition mechanisms of Anion-Mediated LDH nanopores on water and ion transport by molecular dynamics simulations
Journal of Molecular Liquids · 2024-04-30
Qingrui Yang, Shuxian Hong, Wenjie Liu, Ming Peng, S.C. Fan, Yuanyuan Zhang, Dongshuai Hou, Biqin Dong
Read original paper ↗ ·Styrene-butadiene-styrene block copolymer modified bitumen with ultraviolet absorbent intercalated layered double hydroxide: Compatibility and anti-ageing properties
Journal of Molecular Liquids · 2024-07-27
Ting Wang, Jiangxin Wu, Canlin Zhang, Shuai Yang, Hongjun Dong, Shikai Hu, Lei Han
Read original paper ↗ ·Biointerface Behavior of Layered Double Hydroxides: Dispersibility and Toxicity Assessment Using Experimental and Computational Models
Langmuir · 2025-11-19
Ayush Vikram Singh, Abhishek Sharma, Manvendra Kumar, Pravin Krishnarao Naoghare, Sukdeb Pal
Read original paper ↗ ·