Effect of water models on structure and dynamics of lignin in solution [electronic resource]

• Ngôn ngữ: eng
• Ký hiệu phân loại: 621.48 Nuclear engineering
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2021
• Mô tả vật lý: Size: Article No. 065024 : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 262500
• Chủ đề: 1. 09 biomass fuels; 2. Biomass; 3. Lignin; 4. Molecular dynamics; 5. Water

Tóm tắt

This manuscript provides effect of water models on the structure and dynamics of lignin. We find that although structural parameters are not sensitive to the water model, the dynamics of the system is a function of water model employed.