Molecular simulations of polyamide membrane materials used in desalination and water reuse applications: Recent developments and future prospects

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• 作者：Harry F. Ridgway^a ; ^b ; ^{ridgway@vtc.net} ; John Orbell^a ; Stephen Gray^a
• 关键词：Å ; Angstrom ; AFM ; atomic force microscopy ; AMBER ; Assisted Model Building and Energy Refinement R. Salomon-Ferrer ; D.A. Case ; R.C. Walker ; An overview of the Amber biomolecular simulation package ; WIREs Comput. Mol. Sci. 3 (2012) 198&ndash ; 210 ; BSA ; Bovine serum albumin ; CA ; cellulose acetate ; CHARMM ; Chemistry at Harvard Molecular Mechanics ; MD code originally developed by Martin Karplus ; Harvard University ; CN ; cellulose nitrate ; CNT ; carbon nanotube ; CVFF ; Consistent Valence Force Field
• 刊名：Journal of Membrane Science
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：524
• 期：Complete
• 页码：436-448
• 全文大小：1052 K
• 卷排序：524

文摘

Review of molecular simulations of reverse osmosis membrane structure/function. Molecular dynamics (MD) simulations to elucidate membrane transport mechanisms. Use of atomistic MD simulations to elucidate membrane-foulant interactions.