CIESC Journal ›› 2019, Vol. 70 ›› Issue (S1): 23-27.doi: 10.11949/j.issn.0438-1157.20181413

• Thermodynamics • Previous Articles     Next Articles

Effect of microwave field on hydrogen bonds in glycerol aqueous solution system

Hui SHANG(),Lu LIU,Hanmo WANG,Wenhui ZHANG   

  1. State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China
  • Received:2018-11-26 Revised:2018-12-26 Online:2019-03-31 Published:2019-04-26
  • Contact: Hui SHANG E-mail:huishang@cup.edu.cn

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

CLC Number: 

  • TQ 015.9

Table 1

Simulation parameters of glycerine water solution"

含水率/ %(vol)甘油密度/(g/ml)
109424181.252
208388351.224
3073312521.196
5052320881.139
7031429231.083
9010537581.027

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
01464349238241952.163.27
201556450220242082.393.18
501622552203642102.593.10
651592590200641882.603.11

Fig.1

Diagram of radial distribution function"

Fig.2

RDF of O-O in glycerol"

Fig.3

Changes of water structure at field strength of 0 and 65 V/nm"

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
025420110212106671.453.56
2024625610370108721.603.64
5020233810334108741.723.65
6514438410304108321.683.66

Fig.4

Changes of glycerol-water structure at field strength of 0 and 65 V/nm"

1 BehrendsR, FuchsK, KaatzeU, et al. Dielectric properties of glycerol/water mixtures at temperatures between 10 and 50 degrees C[J]. Journal of Chemical Physics, 2006, 124(14): 1417.
2 SatoT, ChibaA, NozakiR. Hydrophobic hydration and molecular association in methanol–water mixtures studied by microwave dielectric analysis[J]. Journal of Chemical Physics, 2000, 112(6): 2924-2932.
3 HiejimaY, YaoM. Dielectric relaxation of lower alcohols in the whole fluid phase[J]. Journal of Chemical Physics, 2003, 119(15): 7931-7942.
4 SchwerdtfegerS, KöhlerF, PottelR, et al. Dielectric relaxation of hydrogen bonded liquids: mixtures of monohydric alcohols with n-alkanes[J]. Journal of Chemical Physics, 2001, 115(9): 4186-4194.
5 董秀丽. 小分子和水分子间氢键的理论研究[D]. 曲阜: 曲阜师范大学, 2005.
DongX L. Theoretical study of hydrogen bonds between small molecules and water molecules[D]. Qufu: Qufu Normal University, 2005.
6 NewtonfriendJ, HargreavesW X C. Viscosity and the hydrogen bond[J]. Philosophical Magazine, 1945, 36(262): 731-756.
7 蒋华义. 微波对高凝油作用规律的实验研究[J]. 油气田地面工程, 2004, 23(3): 14-14.
JiangH Y. Experimental study on the effect of microwave on high coagulation oil[J]. Oil-Gasfield Surface Engineering, 2004, 23(3): 14-14.
8 张兆镗. 微波加热技术基础[M]. 北京: 电子工业出版社, 1988: 12.
ZhangZ T. Microwave Heating Technology Foundation[M]. Beijing: Electronic Industry Press, 1988: 12.
9 王陆瑶, 孟东, 李璐. “热效应”或“非热效应”——微波加热反应机理探讨[J]. 化学通报, 2013, 76(8): 698-703.
WangL Y, MengD, LiL. Thermal or nonthermal microwave effects—the mechanism of microwave heating[J]. Chemistry, 2013, 76(8): 698-703.
10 蒋华义. 微波对高粘高凝原油作用规律研究[D]. 成都: 西南石油学院, 2004.
JiangH Y. Study on the influence of microwave on high viscosity and high coagulation crude oil[D]. Chengdu: Southwest Petroleum University, 2004.
11 HydeA, HoriguchiM, MinamishimaN, et al. Effects of microwave irradiation on the decane-water interface in the presence of Triton X-100[J]. Colloids & Surfaces A: Physicochemical & Engineering Aspects, 2017, 524: 178-184.
12 邓波, 庞小峰. 静磁场作用下的水的性质改变[J]. 电子科技大学学报, 2008, 37(6): 959-962.
DengB, PangX F. Static magnetic field influence on properties of water[J]. Journal of University of Electronic Science and Technology of China, 2008, 37(6): 959-962.
13 ToledoE J L, RamalhoT C, MagriotisZ M. Influence of magnetic field on physical–chemical properties of the liquid water: insights from experimental and theoretical models[J]. Journal of Molecular Structure, 2008, 888(1/2/3): 409-415.
14 RazmkhahM , MoosaviF , MosavianM T H , et al. Does electric or magnetic field affect reverse osmosis desalination?[J]. Desalination, 2018, 432: 55-63.
15 PadróJ A, SaizL, GuàrdiaE. Hydrogen bonding in liquid alcohols: a computer simulation study[J]. Journal of Molecular Structure, 1997, 416(1/2/3): 243-248.
16 AntipovaM L, PetrenkoV E. Hydrogen bond lifetime for water in classic and quantum molecular dynamics[J]. Russian Journal of Physical Chemistry A, 2013, 87(7): 1170-1174.
17 GuàrdiaE, MartíJ, PadróJ A, et al. Dynamics in hydrogen bonded liquids: water and alcohols[J]. Journal of Molecular Liquids, 2002, 96: 3-17.
18 ZhaoY L, DongK, LiuX M, et al. Structure of ionic liquids under external electric field: a molecular dynamics simulation[J]. Molecular Simulation, 2012, 38(3): 172-178.
19 RootL J, BerneB J. Effect of pressure on hydrogen bonding in glycerol: a molecular dynamics investigation[J]. Journal of Chemical Physics, 1997, 107(11): 4350-4357.
20 EgorovA V, LyubartsevA P, LaaksonenA. Molecular dynamics simulation study of glycerol-water liquid mixtures[J]. Journal of Physical Chemistry B, 2011, 115(49): 14572-14581.
21 DongH J, YangJ H, MuS J. The effect of an external electric field on the structure of liquid water using molecular dynamics simulations[J]. Chemical Physics, 1999, 244(2/3): 331-337.
22 SunW, ChenZ, HuangS Y. Molecular dynamics simulation of liquid methanol under the influence of an external electric field[J]. Fluid Phase Equilibria, 2005, 238(1): 20-25.
23 ChenC, LiW Z, SongY C, et al. Hydrogen bonding analysis of glycerol aqueous solutions: a molecular dynamics simulation study[J]. Journal of Molecular Liquids, 2009, 146(1): 23-28.
24 DashnauJ L, NucciN V, SharpK A, et al. Hydrogen bonding and the cryoprotective properties of glycerol/water mixtures.[J]. Journal of Physical Chemistry B, 2006, 110(27): 13670-13677.
25 洪品杰, 戴树珊, 林春雷, 等. 醇-水, 醇-酸混溶介质的微波衰减特性[J]. 化学研究与应用, 1993, 5(3): 36-40.
HongP J, DaiS S, LinC L, et al. Microwave attenuation characteristics of alcohol-water, alcohol-acid miscible media[J]. Chemical Research and Application, 1993, 5(3): 36-40.
26 SaizL, PadroJ A, GuardiaE. Dynamics and hydrogen bonding in liquid ethanol[J]. Molecular Physics, 1999, 97(7): 897-905.
27 JahnD A, AkinkunmiF O, GiovambattistaN. Effects of temperature on the properties of glycerol: a computer simulation study of five different force fields[J]. Journal of Physical Chemistry B, 2014, 118(38): 11284-11294.
28 HessB, BekkerH, BerendsenH J C, et al. LINCS: a linear constraint solver for molecular simulations[J]. Journal of Computational Chemistry, 1997, 18(12): 1463–1472.
29 NagA, ChakrabortyD, ChandraA. Effects of ion concentration on the hydrogen bonded structure of water in the vicinity of ions in aqueous NaCl solutions[J]. Journal of Chemical Sciences, 2008, 120(1): 71-77.
30 EnglishN J, MacelroyJ M D. Hydrogen bonding and molecular mobility in liquid water in external electromagnetic fields[J]. Journal of Chemical Physics, 2003, 119(22): 11806-11813.
31 陈正隆, 徐为人, 汤立达. 分子模拟的理论与实践[M]. 北京: 化学工业出版社, 2007: 110.
ChenZ L, XuW R, TangL D. Theory and Practice of Molecular Simulation[M]. Beijing: Chemical Industry Press, 2007: 110.
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