Theoretical investigation of hydrogen bonding network in cellulose Iβ application for laser-assisted mechanical fibrillation
Theoretical investigation of hydrogen bonding network in cellulose Iβ application for laser-assisted mechanical fibrillation
Zhengfei Wen 1Yuqi Xia 2Yawen Li 2Yifan Guan 2Sicheng Liu 3Zhe Wang 2Hongliang Li 4Zhengyuan Wang 4Peng Zhang1
作者信息
- 1. School of Space Science and Technology, Shandong University, Weihai 264209, China;Shandong Provincial Key Laboratory of Nuclear Science, Nuclear Energy Technology and Comprehensive Utilization, Weihai Frontier Innovation Institute of Nuclear Technology, Shandong University, Weihai 264209, China
- 2. School of Space Science and Technology, Shandong University, Weihai 264209, China
- 3. Shandong Provincial Key Laboratory of Nuclear Science, Nuclear Energy Technology and Comprehensive Utilization, Weihai Frontier Innovation Institute of Nuclear Technology, Shandong University, Weihai 264209, China
- 4. Shandong Gutian Electronic Technology co., ltd, Jinan 250000, China
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摘要
This study employs density functional theory (DFT) calculations coupled with Atoms-in-Molecules (AIM) theory to investigate the hydrogen bonding (HB) network and vibrational dynamics of crystalline cellulose Iβ. The simulated infrared spectrum shows excellent agreement with experimental observation. Quantitative AIM analysis of the electron density at bond critical points yields precise bond energies for the three distinct HB in cellulose Iβ, with the intermolecular HB determined to be –293 meV. Further examination of the normal modes reveals pronounced mode-dependent vibrational energy localization, particularly in the 3385 cm-1 mode, which concentrates over 80% of its kinetic energy on the hydroxy group involved in the intermolecular HB. These computational results provide a detailed energetic and vibrational understanding of the HB network in cellulose Iβ and offer theoretical guidance for frequency-selective infrared (IR) laser approaches to modulate interchain interactions. The findings may also be applicable to other HB-dominated molecular crystals and polymers.
Abstract
This study employs density functional theory (DFT) calculations coupled with Atoms-in-Molecules (AIM) theory to investigate the hydrogen bonding (HB) network and vibrational dynamics of crystalline cellulose I. The simulated infrared spectrum shows excellent agreement with experimental observation. Quantitative AIM analysis of the electron density at bond critical points yields precise bond energies for the three distinct HB in cellulose I, with the intermolecular HB determined to be 293 meV. Further examination of the normal modes reveals pronounced mode-dependent vibrational energy localization, particularly in the 3385 cm-1 mode, which concentrates over 80% of its kinetic energy on the hydroxy group involved in the intermolecular HB. These computational results provide a detailed energetic and vibrational understanding of the HB network in cellulose I and offer theoretical guidance for frequency-selective infrared (IR) laser approaches to modulate interchain interactions. The findings may also be applicable to other HB-dominated molecular crystals and polymers.关键词
CNF/vibrational spectrum/normal mode/DFT/AIM theory/PPRAKey words
CNF/vibrational spectrum/normal mode/DFT/AIM theory/PPRA引用本文复制引用
Zhengfei Wen,Yuqi Xia,Yawen Li,Yifan Guan,Sicheng Liu,Zhe Wang,Hongliang Li,Zhengyuan Wang,Peng Zhang.Theoretical investigation of hydrogen bonding network in cellulose Iβ application for laser-assisted mechanical fibrillation[EB/OL].(2026-08-30)[2026-09-01].https://chinaxiv.org/abs/202608.00187.学科分类
化学/晶体学
