微波电场对甘油水溶液体系中氢键的影响

doi:10.11949/j.issn.0438-1157.20181413

摘要/Abstract

摘要：

通过分子动力学模拟考察微波电场对不同水含量甘油溶液中氢键的影响。研究发现：甘油含量高时，甘油分子在溶液中以较大的团簇结构存在，水分子以较小的团簇结构或游离状态存在，电场作用下，大的甘油分子团簇变成较小的团簇并且变得更加有序；随着电场强度继续增加，甘油分子整体结构变化不大，但是团簇结构边缘甘油分子氢键断裂，变成游离状态。对于水分子而言，其较小的团簇结构在电场作用下被打开，团簇结构消失，水分子在电场方向上整齐排布，且电场强度继续增大，其结构变化不大，同样个别水分子氢键断裂变成游离状态。因此，甘油浓度高时，水分子间氢键数减少，甘油分子氢键数先增大后略微减少；甘油浓度低时，水分子氢键数先增大后略有减少，甘油分子间氢键减少。

关键词: 微波, 甘油, 水溶液, 氢键, 分子模拟, 模型

Abstract:

Molecular dynamics simulation was employed to investigate the effect of the microwave on the hydrogen bond in the glycerol aqueous solution with different concentration. It was observed that at higher glycerol concentration, glycerol molecules existed in large clusters, whilst water in small clusters or at free state. The clusters of glycerol molecules changed from large to small and became more ordered under the electric field. As the electric field intensity further increased, the overall structure of glycerol molecule did not change obviously, the hydrogen bonds at the edge of glycerol clusters were found broken. For water molecules, smaller clusters under the effect of electric field were broken and disappeared, so water molecules were arranged neatly in the direction of electric field. As the electric field intensity continues to increase, the structure of water remained unchanged, and the hydrogen bonds of water changed to a free state. Therefore at higher glycerol concentration, the hydrogen bonds of water decreased, and those of glycerol first increased and then decreased slightly; at lower glycerol concentration, hydrogen bonds of water increased first and then decreased slightly, while those of glycerol decreased.

Key words: microwave, glycerol, aqueous solution, hydrogen bond, molecular simulation, model

中图分类号:

TQ 015.9

商辉, 刘露, 王瀚墨, 张文慧. 微波电场对甘油水溶液体系中氢键的影响[J]. 化工学报, 2019, 70(S1): 23-27.

Hui SHANG, Lu LIU, Hanmo WANG, Wenhui ZHANG. Effect of microwave field on hydrogen bonds in glycerol aqueous solution system[J]. CIESC Journal, 2019, 70(S1): 23-27.

图/表 7

表1 甘油水溶液模拟参数

Table 1 Simulation parameters of glycerine water solution

含水率/ %(vol)	甘油	水	密度/(g/ml)
10	942	418	1.252
20	838	835	1.224
30	733	1252	1.196
50	523	2088	1.139
70	314	2923	1.083
90	105	3758	1.027

表2 不同电场强度下20％水含量甘油水溶液中的氢键数目

Table 2 Number of hydrogen bonds in aqueous solution with 20% water content at different electric field strengths

电场强度/ (V/nm)	甘油-甘油氢键	甘油-水氢键	水-水氢键	总氢键数	甘油平均氢键数	水平均氢键数
0	1464	349	2382	4195	2.16	3.27
20	1556	450	2202	4208	2.39	3.18
50	1622	552	2036	4210	2.59	3.10
65	1592	590	2006	4188	2.60	3.11

图1 径向分布函数

Fig.1 Diagram of radial distribution function

图2 甘油分子中氧原子与氧原子的径向分布函数

Fig.2 RDF of O-O in glycerol

图3 水分子结构在场强为0和65 V/nm时的变化

Fig.3 Changes of water structure at field strength of 0 and 65 V/nm

表3 不同电场强度下70％水含量甘油水溶液中的氢键数目

Table 3 Number of hydrogen bonds in aqueous solution with 70% water content at different electric field strengths

电场强度/ (V/nm)	甘油-甘油氢键	甘油-水氢键	水-水氢键	总氢键数	甘油平均氢键数	水平均氢键数
0	254	201	10212	10667	1.45	3.56
20	246	256	10370	10872	1.60	3.64
50	202	338	10334	10874	1.72	3.65
65	144	384	10304	10832	1.68	3.66

图4 甘油-水分子结构在电场强度为0、65 V/nm时的变化

Fig.4 Changes of glycerol-water structure at field strength of 0 and 65 V/nm

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