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RESEARCH PAPER · Journal of Materials Chemistry · 2009

Determining materials properties of natural composites using molecular simulation

Richard L. Anderson, H. Chris Greenwell, James L. Suter, Peter V. Coveney, Mary-Ann Thyveetil

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23 direct citing papers in this saved network. Explore the next layer with second-order citations.

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42 direct citing works

Determining materials properties of natural composites using molecular simulationOriginalThin film of coumarin-3-carboxylate and surfactant co-intercalated layered double hydroxide with polarized photoluminescence: a joint experimental and molecular dynamics study44Modeling Layered‐Mineral Organic Interactions2DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple16Recent advances in photofunctional guest/layered double hydroxide host composite systems and their applications: experimental and theoretical perspectives92Carbohydrate force fields125Interlayer Structure and Dynamics of HDTMA+-Intercalated Rectorite with and without Water: A Molecular Dynamics Study25Molecular Simulation of Clay Minerals20Organic–inorganic hybrid fluorescent ultrathin films and their sensor application for nitroaromatic explosives94Two-color polarized emission and angle-dependent luminescence based on layer-by-layer assembly of binary chromophores/layered double hydroxide thin films14Template-controlled fabrication of hierarchical porous Zn–Al composites with tunable micro/nanostructures and chemical compositions36A formaldehyde-free binder for engineered wood products5Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale63Understanding the thermal motion of the luminescent dyes in the dye–surfactant cointercalated ZnAl-layered double hydroxides: a molecular dynamics study16Chemically Specific Multiscale Modeling of Clay–Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self‐Assembly and Emergent Materials Properties129Extension of the GROMOS 56a6CARBO/CARBO_R Force Field for Charged, Protonated, and Esterified Uronates21Structural arrangement and properties of layered double hydroxide drug nanocarrier intercalated by sulindac and mefenamic acid solved by molecular simulation methods24Molecular dynamics simulations of hydrophobins and cellulose nanomaterials near fluid and solid interfaces0Atomistic Investigation Using Molecular Dynamics Simulation of τ4-Al3FeSi2 and τ12-Al3Fe2Si Phases under Tensile Deformation2Alginate Fiber Grafted Polyetheramine Driven High Ion Conductive and Flame-Retardant Solid Polymer Electrolyte for Lithium Metal Batteries0How homogeneous and biphasic membranes contribute to the gas transfer: A molecular dynamics simulation study4Alginate Fiber-Grafted Polyetheramine-Driven High Ion-Conductive and Flame-Retardant Separator and Solid Polymer Electrolyte for Lithium Metal Batteries24Layered double hydroxides reinforced epoxy composites: Computational analysis of microstructure effect on strength5Compositional and structural controls on Fe(III) trapping in LDH phases1

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23 direct citing papers saved.

  1. Thin film of coumarin-3-carboxylate and surfactant co-intercalated layered double hydroxide with polarized photoluminescence: a joint experimental and molecular dynamics study

    Journal of Materials Chemistry · 2010-01-01

    Dongpeng Yan, Jun Guo Lu, Jing Ma, Min Wei, Shenghui Qin, Li Chen, David G. Evans, Xue Duan

    Read original paper ↗ ·

  2. Modeling Layered‐Mineral Organic Interactions

    Unknown journal · 2010-03-24

    H. Chris Greenwell

    Read original paper ↗ ·

  3. DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple

    Chemical Physics Letters · 2010-06-12

    Alberto Fraccarollo, Maurizio Cossi, Leonardo Marchese

    Read original paper ↗ ·

  4. Recent advances in photofunctional guest/layered double hydroxide host composite systems and their applications: experimental and theoretical perspectives

    Journal of Materials Chemistry · 2011-01-01

    Dongpeng Yan, Jun Guo Lu, Min Wei, David G. Evans, Xue Duan

    Read original paper ↗ ·

  5. Carbohydrate force fields

    Wiley Interdisciplinary Reviews Computational Molecular Science · 2011-10-31

    Bethany Lachele Foley, Matthew B. Tessier, Robert J. Woods

    Read original paper ↗ ·

  6. Interlayer Structure and Dynamics of HDTMA+-Intercalated Rectorite with and without Water: A Molecular Dynamics Study

    The Journal of Physical Chemistry C · 2012-05-16

    Zhou Jinhong, Xiancai Lu, Zhu Jianxi, Liu Xiandong, Jingming Wei, Qing Zhou, Yuan Peng, Hongping He

    Read original paper ↗ ·

  7. Molecular Simulation of Clay Minerals

    Developments in clay science · 2013-01-01

    Jeffery A. Greathouse, Randall T. Cygan

    Read original paper ↗ ·

  8. Organic–inorganic hybrid fluorescent ultrathin films and their sensor application for nitroaromatic explosives

    Journal of Materials Chemistry C · 2013-01-01

    Hanyue Ma, Rui Gao, Dongpeng Yan, Jingwen Zhao, Min Wei

    Read original paper ↗ ·

  9. Two-color polarized emission and angle-dependent luminescence based on layer-by-layer assembly of binary chromophores/layered double hydroxide thin films

    New Journal of Chemistry · 2013-01-01

    Rui Gao, Xiaodong Lei, Mingxing Chen, Dongpeng Yan, Min Wei

    Read original paper ↗ ·

  10. Template-controlled fabrication of hierarchical porous Zn–Al composites with tunable micro/nanostructures and chemical compositions

    CrystEngComm · 2013-11-25

    Tao Zhang, Zhenyu Mei, Yuming Zhou, Xiaohai Bu, Yongjuan Wang, Qiurong Li, Xiaoming Yang

    Read original paper ↗ ·

  11. A formaldehyde-free binder for engineered wood products

    Green Materials · 2013-12-12

    Shivshankar Sivasubramanian, Khozema Jafferji, Daniel Frederick Schmidt, Emmanuelle Reynaud

    Read original paper ↗ ·

  12. Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale

    Minerals · 2014-06-06

    Jeffery A. Greathouse, Karen L. Johnson, H. Chris Greenwell

    Read original paper ↗ ·

  13. Understanding the thermal motion of the luminescent dyes in the dye–surfactant cointercalated ZnAl-layered double hydroxides: a molecular dynamics study

    RSC Advances · 2014-09-19

    Simin Xu, Shitong Zhang, Wenying Shi, Fanyu Ning, Yi Fu, Hong Juan Yan

    Read original paper ↗ ·

  14. Chemically Specific Multiscale Modeling of Clay–Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self‐Assembly and Emergent Materials Properties

    Advanced Materials · 2014-12-09

    James L. Suter, Derek Groen, Peter V. Coveney

    Read original paper ↗ ·

  15. Extension of the GROMOS 56a6CARBO/CARBO_R Force Field for Charged, Protonated, and Esterified Uronates

    The Journal of Physical Chemistry B · 2018-03-20

    Karina Panczyk, Karolina Gawęda, Mateusz Drach, Wojciech Płaziński

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  16. Structural arrangement and properties of layered double hydroxide drug nanocarrier intercalated by sulindac and mefenamic acid solved by molecular simulation methods

    Applied Clay Science · 2020-03-26

    Milan Pšenička, Jakub Škoda, Miroslav Pospı́šil

    Read original paper ↗ ·

  17. Molecular dynamics simulations of hydrophobins and cellulose nanomaterials near fluid and solid interfaces

    Unknown journal · 2021-01-01

    Andres Antonio Vodopivec

    Read original paper ↗ ·

  18. Atomistic Investigation Using Molecular Dynamics Simulation of τ4-Al3FeSi2 and τ12-Al3Fe2Si Phases under Tensile Deformation

    International journal of engineering research in Africa · 2022-07-25

    Meryem Taoufiki, Hanae Chabba, Driss Dafir, Abderrahim Barroug, Mustapha Boulghallat, Ahmed Jouaiti

    Read original paper ↗ ·

  19. Alginate Fiber Grafted Polyetheramine Driven High Ion Conductive and Flame-Retardant Solid Polymer Electrolyte for Lithium Metal Batteries

    Research Square · 2022-08-25

    Yanru Wang, Timing Fang, Siyu Wang, Chao Wang, Daohao Li, Yanzhi Xia

    Read original paper ↗ ·

  20. How homogeneous and biphasic membranes contribute to the gas transfer: A molecular dynamics simulation study

    International Journal of Heat and Mass Transfer · 2022-11-11

    Timing Fang, Chunlei Wei, Xiangshuai Meng, Guohui Zhou, Xiaomin Liu

    Read original paper ↗ ·

  21. Alginate Fiber-Grafted Polyetheramine-Driven High Ion-Conductive and Flame-Retardant Separator and Solid Polymer Electrolyte for Lithium Metal Batteries

    ACS Applied Materials & Interfaces · 2022-12-14

    Yanru Wang, Timing Fang, Siyu Wang, Chao Wang, Daohao Li, Yanzhi Xia

    Read original paper ↗ ·

  22. Layered double hydroxides reinforced epoxy composites: Computational analysis of microstructure effect on strength

    Computational Materials Science · 2025-03-02

    Sigitas Kilikevičius, Leon Mishnaevsky, Daiva Zeleniakienė

    Read original paper ↗ ·

  23. Compositional and structural controls on Fe(III) trapping in LDH phases

    Cement and Concrete Research · 2026-05-13

    Jiaxing Ban, Ruotao Yang, Sergey V. Churakov, Barbara Lothenbach, John L. Provis, Kaifeng Wang, Hai‐Xing Fang, Bin Ma

    Read original paper ↗ ·
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