Dataset for: Microstructures of capped ethylene oxide oligomers in water and n-hexane
收藏DataONE2018-11-28 更新2024-06-08 收录
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资源简介：
This dataset includes configuration, parameter, and production files for a molecular dynamics simulation of water or n-hexane and CH3(CH2-O-CH2)mCH3 chain conformations using GROMACS. GROMACS version 4.5.3 was used for parallel tempering simulations from 256-550K temperature with 32 replicas (where m=11 and m=21) and 40 replicas (where m=31). This dataset supports the book chapter: Chaudhari, M. I. and Pratt, L. R. (2014) Microstructures of Capped Ethylene Oxide Oligomers in Water and N-Hexane, in Oil Spill Remediation: Colloid Chemistry-Based Principles and Solutions (eds P. Somasundaran, P. Patra, R. S. Farinato and K. Papadopoulos), John Wiley and Sons, Inc, Hoboken, NJ. doi: 10.1002/9781118825662.ch11
创建时间：
2019-07-09
