A new 3D conceptual structure modeling of biochars by molecular mechanic and molecular dynamic simulation

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境纳米材料实验室

	A new 3D conceptual structure modeling of biochars by molecular mechanic and molecular dynamic simulation
	Yang, Xixiang; Zhao, Nan; Lv, Yizhong
刊名	JOURNAL OF SOILS AND SEDIMENTS
	2017-03-01
卷号	17 期号:3 页码:641-655
关键词	C-13 Nuclear Magnetic Resonance 3d Structure Biochar Conceptual Model Elemental Concentration Pyrolysis-gas Chromatography-mass Spectrometry Molecular Simulation Optimized Potential For Liquid Simulation Force Field
英文摘要	The combination of analytical chemistry and simulation methods provides more complete information about biochars. The biochars prepared by pyrolysis of the crop straw at 300 and 500 A degrees C were investigated by elemental analysis, pyrolysis-gas chromatography-mass spectrometry (Py-GC-MS) and solid-state C-13 nuclear magnetic resonance (NMR) spectrometry to build the 2D structural models of biochars. The most stable and balanced 3D conformations were gained by optimizing in the optimized potential for liquid simulation (OPLS) force field of molecular mechanic and molecular dynamic simulation of HyperChemA (R) software. There were few O-containing and N-containing compounds in biochars. According to the results of Py-GC-MS, 41 and 28 pyrolysis products were identified for the building of the conceptual models of 300 and 500 A degrees C biochars. Solid-state C-13 NMR data also demonstrated that there were very high values of unsaturated C in biochars. The agreement between elemental concentration and chemical functional groups of two simulated models and experimental biochars was successfully achieved. Quantitative structure activity relationship (QSAR) properties were calculated and indicated the correlation of molecular structures with properties such as surface area, volume, polarizability, refractivity, and hydration energy. The conceptual structural models of corn straw biochars produced at 300 and 500 A degrees C were C78H68N2O25 and C59H29NO10, respectively. The simulation results showed that the 3D structure of the 300 A degrees C biochar with -4 charges and the nonprotonated 3D structure of the 500 A degrees C biochar were the most stable. Deprotonation reaction is an endothermic process.
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/39462]
专题	生态环境研究中心_环境纳米材料实验室
推荐引用方式 GB/T 7714	Yang, Xixiang,Zhao, Nan,Lv, Yizhong. A new 3D conceptual structure modeling of biochars by molecular mechanic and molecular dynamic simulation[J]. JOURNAL OF SOILS AND SEDIMENTS,2017,17(3):641-655.
APA	Yang, Xixiang,Zhao, Nan,&Lv, Yizhong.(2017).A new 3D conceptual structure modeling of biochars by molecular mechanic and molecular dynamic simulation.JOURNAL OF SOILS AND SEDIMENTS,17(3),641-655.
MLA	Yang, Xixiang,et al."A new 3D conceptual structure modeling of biochars by molecular mechanic and molecular dynamic simulation".JOURNAL OF SOILS AND SEDIMENTS 17.3(2017):641-655.