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Yan Wang, Jakob Wohlert, Malin Bergenstråhle-Wohlert, Yaoquan Tu and Hans Ågren

RSC Adv., 2015, 5, 54580
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A molecular dynamics study on adsorption mechanisms of polar, cationic, and anionic polymers on montmorillonite

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RSC Adv., 2023, 13, 2010
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Effects of microstructure on the breakdown characteristics of polyethylene–montmorillonite nanocomposites

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J of Applied Polymer Sci, 2022, 139
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Molecular Adhesion at Clay Nanocomposite Interfaces Depends on Counterion Hydration–Molecular Dynamics Simulation of Montmorillonite/Xyloglucan

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Biomacromolecules, 2015, 16, 257
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Molecular dynamics investigation of membrane fouling in organic solvents

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Journal of Membrane Science, 2021, 632, 119329
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Triple-helix polysaccharides: Formation mechanisms and analytical methods

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Carbohydrate Polymers, 2021, 262, 117962
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Contribution of atomistic study to better understand water saturation effect on mechanical behavior of clayey rocks in triaxial compression

L.P. Zhu, W.Q. Shen, M.C. He and J.F. Shao

Computers and Geotechnics, 2022, 146, 104738
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Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite: Molecular dynamics simulations

Shuai Zhang, Qinfu Liu, Hongfei Cheng, Feng Gao, Cun Liu and Brian J. Teppen

Applied Clay Science, 2018, 151, 46
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Investigation of membrane fouling phenomenon using molecular dynamics simulations: A review

Yunqiao Ma and Jia Wei Chew

Journal of Membrane Science, 2022, 661, 120874
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Microscopic performance evaluation of hyperbranched polyamine for sodium montmorillonite hydration inhibition in water-based drilling mud systems

Jiafang Xu, Justine Kiiza, Johann Peter Plank, Zhehui Jin, Xiaolong Yang and Hualin Liao

Geoenergy Science and Engineering, 2025, 255, 214115
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Molecular simulation of water and chloride ion diffusion in nanopores of alkali-activated aluminosilicate structures

Ali Bagheri, Ali Nazari, Jay G. Sanjayan and Wenhui Duan

Ceramics International, 2018, 44, 20723
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Swelling and dimensional stability of xyloglucan/montmorillonite nanocomposites in moist conditions from molecular dynamics simulations

Yan Wang, Malin Bergenstråhle-Wohlert, Yaoquan Tu, Hans Ågren, Lars A. Berglund and Jakob Wohlert

Computational Materials Science, 2017, 128, 191
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Thermodynamic Insights into the Surface Charge‐Regulated Adsorption of Nanocellulose at Liquid–Liquid Interfaces

Yuka Tomita, Tomohito Yagita, Jakob Wohlert, Takayuki Toyomasu, Takayuki Hirano, Tsuguyuki Saito and Shuji Fujisawa

Small Structures, 2025
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Nonadditivities of the Particle Sizes Hidden in Model Pair Potentials and Their Effects on Physical Adsorptions

Ken-ichi Amano, Satoshi Furukawa, Yuto Kubo, Yuka Nakamura, Rina Ishii, Ayane Tanase, Masahiro Maebayashi, Tomohiko Hayashi, Naoya Nishi and Tetsuo Sakka

Langmuir, 2023, 39, 12999
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Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study

A.A. Tsukanov and S.G. Psakhie

Sci Rep, 2016, 6
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Molecular dynamics simulations of montmorillonite reinforcing amylose plasticized by Brazilian Cerrado oils: polymer-clay nanocomposite

Felipe Azevedo Rios Silva, Maria José Araújo Sales, Mohamed Ghoul, Latifa Chebil, Guilherme Duarte Ramos Matos and Elaine Rose Maia

MRS Communications, 2018, 8, 266
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Interfacial structure and interaction of kaolinite intercalated with N -methylformamide insight from molecular dynamics modeling

Shuai Zhang, Qinfu Liu, Feng Gao, Rujia Ma, Zeguang Wu and Brian J. Teppen

Applied Clay Science, 2018, 158, 204
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Molecular dynamics study on membrane fouling by oppositely charged proteins

Yunqiao Ma, Andrew L. Zydney, Rong Wang and Jia Wei Chew

AIChE Journal, 2021, 67
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Molecular Dynamics Simulation of Basal Spacing, Energetics, and Structure Evolution of a Kaolinite–Formamide Intercalation Complex and Their Interfacial Interaction

Shuai Zhang, Qinfu Liu, Feng Gao and Brian J. Teppen

J. Phys. Chem. C, 2018, 122, 3341
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Effects of Hydration/Dehydration on Interfacial Polymer Fraction and Dynamics in Nanocomposites Based on Metal–Oxides and Physically Adsorbed Polymer

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J. Phys. Chem. C, 2017, 121, 19428
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Molecular dynamics simulation of synergistic effect between modified nanomontmorillonite and wax oil

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Molecular Simulation, 2023, 49, 186
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Molecular Dynamics Study on Adsorption and Desorption of the Model Oligosaccharide above Polymer Antifouling Membranes

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Langmuir, 2024, 40, 17320
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Recyclable nanocomposites of well-dispersed 2D layered silicates in cellulose nanofibril (CNF) matrix

Lengwan Li, Lorenza Maddalena, Yoshiharu Nishiyama, Federico Carosio, Yu Ogawa and Lars A. Berglund

Carbohydrate Polymers, 2022, 279, 119004
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Molecular Dynamic (MD) Simulations of Organic Modified Montmorillonite

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Applied Sciences, 2021, 12, 314
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Role of Cations in Adsorption of Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Simulation Studies

Mohan Maruthi Sena and Marimuthu Krishnan

J. Phys. Chem. C, 2019, 123, 1170
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Thermodynamic Mechanism and Interfacial Structure of Kaolinite Intercalation and Surface Modification by Alkane Surfactants with Neutral and Ionic Head Groups

Shuai Zhang, Qinfu Liu, Hongfei Cheng, Feng Gao, Cun Liu and Brian J. Teppen

J. Phys. Chem. C, 2017, 121, 8824
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Uncovering the effect of molecular structure on the rheology of welan gum by viscoelastic characterization, density functional theory and molecular dynamics simulation

Yalong Guo, Qingyu Liao, Huimin Ren, Ziyu Zhou, Yixin Wang, Aiqin Ma and Hongbin Zhang

Food Hydrocolloids, 2025, 163, 111074
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Hydration-Dependent Dynamical Modes in Xyloglucan from Molecular Dynamics Simulation of13C NMR Relaxation Times and Their Distributions

Pan Chen, Camilla Terenzi, István Furó, Lars A. Berglund and Jakob Wohlert

Biomacromolecules, 2018, 19, 2567
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