电场下饱和甘油三酯分子特性

王亚超; 林晓然; 王梅; 王吉芳; 陈玲

doi:10.7498/aps.70.20211435

摘要

短-中链饱和甘油三酯是一种黏度低、可降解的液体绝缘材料, 在变压器内绝缘领域具有潜在的应用价值. 本文通过设置与绝缘油中放电相当的电场强度等级, 使用密度泛函与含时密度泛函方法研究了短-中链饱和甘油三酯分子在电场影响下的分子特性变化规律. 研究结果表明, 电场下分子结构发生明显改变, 分子键长与电场存在明显的依赖关系; 相同电场下, 随着碳链长度的增大, 分子的偶极矩增大, 分子极性增强; 在10⁹ V/m量级的电场强度下, 三辛酸甘油酯与三癸酸甘油酯的最高占据态分子轨道能量明显增大, 电离势急剧减小; 分子间的激发特性差异较小, 都随着电场强度的增大呈现出减小趋势, 且相同电场下分子激发能的减小幅度远小于电离势的减小幅度. 研究结果有助于提高人们对酯类绝缘介质中放电机理的认识, 并为天然酯绝缘油的性能改进提供一定的理论支撑.

关键词:

Abstract

Short-medium chain saturated triglyceride is a low viscosity and degradable liquid dielectric material, which has potential applications in the field of transformer internal insulation. In this paper, the molecular properties of short-medium chain saturated triglycerides under the action of electric field are studied by using density functional theory and time-dependent density functional theory. The results show that the molecular bond length is obviously dependent on the electric field intensity, which is consistent with the shift of the infrared wave number peak. Under the same electric field, with the increase of the length of carbon chain, the dipole moment and polarity of the molecule increase correspondingly. When the electric field intensity is 10⁹ V/m, the energy of the highest occupied molecular orbital of tricaprylin and tricaprin increases obviously, and the ionization potential decreases sharply. The difference in excitation characteristic between molecules is small, and the decrease of excitation energy is much smaller than that of ionization potential under the same electric field. The results are helpful in improving the understanding of discharge mechanism in ester dielectric, and provide the theoretical support for the performance improvement of natural ester insulating oil.

Keywords:

作者及机构信息

1.
河北经贸大学信息技术学院, 石家庄　050061

2.
曲阜师范大学物理工程学院, 曲阜　273165

通信作者: 林晓然, lxr1236@126.com ; 王梅, qfwmei@126.com ;

基金项目: 河北省高等学校科学技术研究项目(批准号: QN2019069)和河北经贸大学科研基金(批准号: 2019YB11)资助的课题.

Authors and contacts

1.
School of Information Technology, Hebei University of Economics and Business, Shijiazhuang 050061, China

2.
School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China

Corresponding author: Lin Xiao-Ran, lxr1236@126.com ; Wang Mei, qfwmei@126.com ;

Funds: Project supported by the Science and Technology Research Project of Higher Education of Hebei Province, China (Grant No. QN2019069) and the Research Foundation of Hebei University of Economics and Business, China (Grant No. 2019YB11).

文章全文

参考文献

[1]	Dong L, Zhong X, He J, Zhang L, Huang X 2016 Clin. Nutr. 35 399 Google Scholar
[2]	Heerdt B G, Houston M A, Anthony G M, Augenlicht L H 1999 Cancer Res. 59 1584
[3]	Fofana I 2013 IEEE Electr. Insul. Mag. 29 13 Google Scholar
[4]	Wedin P 2014 IEEE Electr. Insul. Mag. 30 20 Google Scholar
[5]	Thakur S, Sarathi R, Danikas M G 2019 Electr. Eng. 101 1007 Google Scholar
[6]	Dombek G, Gielniak J 2018 IEEE Trans. Dielectr. Electr. Insul. 5 1846 Google Scholar
[7]	Trnka P, Hornak J, Prosr P, Michal O, Wang F 2020 IEEE Access 8 61989 Google Scholar
[8]	Rozga P 2016 IET Sci. Meas. Technol. 10 665 Google Scholar
[9]	Rodríguez M, Galán M 1995 Chem. Eng. J. 60 117 Google Scholar
[10]	Tobazcon R 1994 IEEE Trans. Dielectr. Electr. Insul. 1 1132 Google Scholar
[11]	Beroual A, Zahn M, Badent A, Kist K, Torshin Y 1998 IEEE Electr. Insul. Mag. 14 6 Google Scholar
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施引文献

图 1 C6∶0的分子构型

Fig. 1. Molecular configuration of C6∶0.

下载: 全尺寸图片幻灯片

图 2 电场下C6∶0的分子的红外光谱

Fig. 2. The infrared spectra of C6∶0 molecule under electric field.

下载: 全尺寸图片幻灯片

图 3 电场下分子的偶极矩

Fig. 3. The molecular dipole moment under electric field.

下载: 全尺寸图片幻灯片

图 4 电场下分子的总能量

Fig. 4. The molecular total energy under electric field.

下载: 全尺寸图片幻灯片

图 5 电场下分子的前线轨道能量

Fig. 5. The Frontier molecular orbital energy under electric field.

下载: 全尺寸图片幻灯片

图 6 电场下分子的能隙

Fig. 6. The molecular energy gap under electric field.

下载: 全尺寸图片幻灯片

图 7 电场下C6∶0分子的前线轨道云图

Fig. 7. The cloud image of C6∶0 molecular frontier orbital under electric field.

下载: 全尺寸图片幻灯片

图 8 电场下不同分子的电离势

Fig. 8. The ionization potential of different molecules under electric field.

下载: 全尺寸图片幻灯片

表 1 不同计算方法的比较

Table 1. Comparison of different calculation methods

方法	甘油三酯	波数 v/ cm^–1
方法	甘油三酯	C—O—O	C=O	C—H
	C2:0	1235.8	1816.3	2938.4
	C4:0	1185.9	1809.5	2938.3
HF/631+ G*/0.90	C6:0	1162	1809.2	2926.4
	C8:0	1179.5	1809.1	2926.2
	C10:0	1160.2	1808.9	2908.9
	C2:0	1173.9	1787.1	2602.1
	C4:0	1131.2	1778.3	2993.7
B3LYP/631G*/0.96	C6:0	1126.8	1778.2	2983.1
	C8:0	1125.2	1778.2	2981.7
	C10:0	1089.3	1778.2	2907.7
	C2:0	1181.6	1756.8	2956.7
	C4:0	1123.3	1750.7	2987.5
B3LYP/631+G*/0.96	C6:0	1119.1	1750.5	2975.6
	C8:0	1117.6	1750.4	2940.5
	C10:0	1116.5	1750.4	2943.9
	C2:0	1164.1	1751.3	2936.3
	C4:0	1107.6	1745.4	2966.1
B3LYP/6311++G**/0.96	C6:0	1104.2	1745.1	2959.5
	C8:0	1103	1745	2895.9
	C10:0	1102.3	1745	2929.9
	C2:0	1208.0	1738.6	2950.0
实验值	C4:0	1159.0	1736.5	2962.5
	C6:0	1159.8	1744.4	2950.4
	C8:0	1155.5	1747.5	2958.3
	C10:0	−	−	−

下载: 导出CSV

表 2 电场下C6∶0分子的键长

Table 2. Bond length of C6∶0 molecule under electric field.

E/(10⁸ V·m^–1)	2C—9O/Å	12C—9O/Å	12C=13O/Å	5C—10O/Å	14C—10O/Å	14C = 15O/Å	1C—11O/Å	16C=17O/Å
–38	1.435	1.389	1.205	1.434	1.379	1.209	1.438	1.214
–25	1.434	1.388	1.207	1.433	1.379	1.207	1.432	1.211
–13	1.434	1.384	1.207	1.431	1.376	1.207	1.430	1.209
–5.1	1.434	1.381	1.207	1.431	1.373	1.206	1.429	1.208
–2.6	1.434	1.380	1.207	1.432	1.372	1.208	1.428	1.208
0	1.434	1.380	1.207	1.433	1.371	1.207	1.428	1.207
2.6	1.434	1.379	1.207	1.433	1.370	1.208	1.428	1.207
5.1	1.434	1.378	1.207	1.434	1.369	1.208	1.428	1.207
13	1.435	1.375	1.208	1.436	1.366	1.210	1.428	1.206
25	1.434	1.373	1.209	1.439	1.360	1.213	1.428	1.205
38	1.434	1.370	1.211	1.443	1.355	1.216	1.425	1.203

下载: 导出CSV

表 3 电场下C6∶0分子的前线轨道组分

Table 3. The frontier orbital composition of C6∶0 molecule under electric field.

E/(10⁸ V·m^–1)		Composition of the HOMO and LUMO (>3%)
–38	HOMO	5C∶3.73, 12C∶4.49, 37C∶3.35, 40C∶11.88, 43H∶4.08, 45C∶18.02, 46C∶13.24, 47H∶4.2, 48H∶10.08, 50H∶6.99
–38	LUMO	1C∶18.58, 2C∶18.88, 5C∶31.84, 18C∶6.56, 19C∶10.27, 22C∶6.87
–5.1	HOMO	2C∶3.07, 12C∶3.36, 13O∶34.35, 36C∶25.08, 37C∶5.25, 40C∶4.97
–5.1	LUMO	1C∶7.12, 2C∶7.25, 14C∶5.28, 18C∶25.35, 19C∶33.40, 27C∶6.48, 28C3.29, 31C∶3.17
0	HOMO	2C∶5.86, 5C∶5.03, 11O∶7.80, 17O∶31.35, 18C∶17.39, 19C∶5.15, 22C∶5.58
0	LUMO	1C∶5.77, 2C∶6.75, 14C∶4.68, 18C∶26.92, 19C∶32.22, 27C∶7.36, 28C∶4.81, 31C∶3.87
5.1	HOMO	2C∶5.62, 5C∶4.92, 11O∶8.19, 12C∶3.31, 16C∶3.17, 17O∶32.67, 18C∶17.61, 19C∶5.21, 22C∶5.88
5.1	LUMO	1C∶8.10, 2C∶9.33, 14C∶3.39, 18C∶7.20, 19C∶29.10, 27C∶6.93, 28C∶4.89, 31C∶4.08
38	HOMO	1C∶15.52, 2C∶31.37, 18C∶5.46, 19C∶7.80, 52C∶8.47, 53C∶6.22, 54H∶4.66, 55H∶5.03, 57H∶3.53, 58H∶3.32
38	LUMO	27C∶9.74, 28C∶26.00, 31C∶33.47, 59C∶26.02

下载: 导出CSV

表 4 电场下分子的激发态

Table 4. The molecular excited state under electric field.

分子	E /(10⁸ V·m^–1)		m = 1	m = 2	m = 3	m = 4	m = 5	m = 6	m = 7	m = 8	m = 9
	0	E_ex /eV	5.6219	5.6422	5.6657	6.6449	6.6683	6.7503	6.7754	6.8532	6.8874
		λ /nm	220.54	219.74	218.83	186.59	185.93	183.67	182.99	180.91	180.02
		f	0.0009	0.0009	0.0004	0.0056	0.0015	0.0177	0.0096	0.0019	0.0032
	5.1	E_ex /eV	5.6149	5.6418	5.6619	6.6358	6.6848	6.7356	6.7626	6.8506	6.8776
C2∶0		λ /nm	220.81	219.76	218.98	186.84	185.47	184.07	183.34	180.98	180.27
		f	0.0009	0.0009	0.0005	0.0071	0.0009	0.0169	0.0098	0.0041	0.0022
	26	E_ex /eV	5.5859	5.6366	5.643	6.3958	6.4734	6.5507	6.7110	6.8013	6.8396
		λ /nm	221.96	219.96	219.71	193.85	191.53	189.27	184.75	182.30	181.27
		f	0.0008	0.0009	0.0004	0.0040	0.0024	0.0070	0.0005	0.0227	0.0023
	0	E_ex /eV	5.6609	5.6751	5.7014	6.6073	6.6248	6.7205	6.7478	6.8553	6.8990
		λ /nm	219.02	218.47	217.46	187.65	187.15	184.49	183.74	180.86	179.71
		f	0.0004	0.0005	0.0002	0.0017	0.0115	0.0113	0.0004	0.0013	0.0055
	5.1	E_ex /eV	5.6551	5.6747	5.6991	6.6070	6.6271	6.7076	6.7391	6.8510	6.8983
C6∶0		λ /nm	219.24	218.49	217.55	187.66	187.09	184.84	183.98	180.97	179.73
		f	0.0004	0.0005	0.0002	0.0127	0.0006	0.0110	0.0002	0.0051	0.0017
	26	E_ex /eV	5.6314	5.6697	5.6808	6.3806	6.4593	6.5178	6.7284	6.7854	6.8576
		λ /nm	220.17	218.68	218.25	194.31	191.95	190.22	184.27	182.72	180.80
		f	0.0004	0.0004	0.0001	0.0062	0.0011	0.0037	0.0004	0.0123	0.0011
	0	E_ex /eV	5.6594	5.6735	5.7005	6.6005	6.6186	6.7133	6.7432	6.8516	6.8955
		λ /nm	219.08	218.53	217.5	187.84	187.33	184.68	183.87	180.96	179.80
		f	0.0004	0.0005	0.0002	0.0017	0.0124	0.0117	0.0004	0.0014	0.0056
	5.1	E_ex /eV	5.6538	5.6734	5.6984	6.5991	6.6206	6.7002	6.7336	6.8443	6.8952
C10∶0		λ /nm	219.29	218.54	217.58	187.88	187.27	185.05	184.13	181.15	179.81
		f	0.0004	0.0005	0.0002	0.0136	0.0005	0.0115	0.0002	0.0052	0.0019
	26	E_ex /eV	5.6303	5.6676	5.6812	6.3752	6.4561	6.5099	6.7246	6.7745	6.8546
		λ /nm	220.21	218.76	218.24	194.48	192.04	190.45	184.37	183.01	180.88
		f	0.0004	0.0004	0.0001	0.0067	0.0010	0.0040	0.0005	0.0132	0.0010

下载: 导出CSV

[1]	Dong L, Zhong X, He J, Zhang L, Huang X 2016 Clin. Nutr. 35 399 Google Scholar
[2]	Heerdt B G, Houston M A, Anthony G M, Augenlicht L H 1999 Cancer Res. 59 1584
[3]	Fofana I 2013 IEEE Electr. Insul. Mag. 29 13 Google Scholar
[4]	Wedin P 2014 IEEE Electr. Insul. Mag. 30 20 Google Scholar
[5]	Thakur S, Sarathi R, Danikas M G 2019 Electr. Eng. 101 1007 Google Scholar
[6]	Dombek G, Gielniak J 2018 IEEE Trans. Dielectr. Electr. Insul. 5 1846 Google Scholar
[7]	Trnka P, Hornak J, Prosr P, Michal O, Wang F 2020 IEEE Access 8 61989 Google Scholar
[8]	Rozga P 2016 IET Sci. Meas. Technol. 10 665 Google Scholar
[9]	Rodríguez M, Galán M 1995 Chem. Eng. J. 60 117 Google Scholar
[10]	Tobazcon R 1994 IEEE Trans. Dielectr. Electr. Insul. 1 1132 Google Scholar
[11]	Beroual A, Zahn M, Badent A, Kist K, Torshin Y 1998 IEEE Electr. Insul. Mag. 14 6 Google Scholar
[12]	Rozga P 2015 IEEE Trans. Dielectr. Electr. Insul. 22 2754 Google Scholar
[13]	Li J, Wang Y C, Wang F P, Liang S N, Lin X, Chen X P, Zhou J H 2017 Phys. Lett. A 381 3732 Google Scholar
[14]	Wang Y C, Wang F P, Li J, Liang S N, Zhou J H 2018 Energies 11 523 Google Scholar
[15]	Smalo H S, Hestad Ø, Ingebrigtsen S, Åstrand P O 2011 J. Appl. Phys. 109 073306 Google Scholar
[16]	Wang Y C, Wang F P, Li J, Huang Z Y, Liang S N, Zhou J H 2017 Energies 10 510 Google Scholar
[17]	黄多辉, 王藩侯, 程晓洪, 万明杰蒋刚 2011 物理学报 60 123101 Google Scholar Huang D H, Wang P H, Cheng X H, Wang M J, Jiang G 2011 Acta Phys. Sin. 60 123101 Google Scholar
[18]	Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2010 Chin. Phys. B 19 113201 Google Scholar
[19]	曹欣伟, 任杨, 刘慧, 李姝丽 2014 物理学报 63 043101 Google Scholar Cao X W, Ren Y, Liu H, Li S L 2014 Acta Phys. Sin. 63 043101 Google Scholar
[20]	Xu G L, Xie H X, Wei Y, Zhang X Z Liu Y F 2012 Chin. Phys. B 21 153 Google Scholar
[21]	Grozema F C, Telesca R, Jonkman H T, Siebbeles L, Snijders J G 2001 J. Chem. Phys. 115 10014 Google Scholar
[22]	杜建宾, 武德起, 唐延林, 隆正文 2015 物理学报 64 073101 Google Scholar Du J B, Wu D Q, Tang Y L, Long Z W 2015 Acta Phys. Sin. 64 073101 Google Scholar
[23]	袁伟 2013 硕士学位论文 (新乡: 河南师范大学) Yuan W 2013 M. S. Thesis (Xinxiang: Henan Normal University) (in Chinese)
[24]	NIST Computational Chemistry Comparison and Benchmark Data Basehttp://cccbdb.nist.gov/vibscalejust.asp [2020-8-1]
[25]	NIST Standard Reference Database 69: Chemistry WebBook https://webbook.nist.gov/chemistry/ [2018-10-1]
[26]	凌智钢, 唐延林, 李涛, 李玉鹏, 魏晓楠 2013 物理学报 62 223102 Google Scholar Ling Z G, Tang Y L, Li T, Li Y P, Wei X N 2013 Acta Phys. Sin. 62 223102 Google Scholar
[27]	李晓虎 2006 博士学位论文 (重庆: 重庆大学) Li X H 2006 Ph. D. Dissertation (Chongqing: Chongqing University) (in Chinese)
[28]	李世雄, 吴永刚, 令狐荣锋, 孙光宇, 张正平秦水介 2015 物理学报 64 043101 Google Scholar Li S X, Wu Y G, Linghu R F, Sun G Y, Zhang Z P, Qing S J 2015 Acta Phys. Sin. 64 043101 Google Scholar
[29]	Li J, Liu X Y, Zhu Z H, Sheng Y 2012 Chin. Phys. B 21 033101 Google Scholar
[30]	Lu T, Chen F W 2012 J. Comput. Chem. 33 580 Google Scholar
[31]	Smalo H S, Astrand P O Ingebrigtsen S 2010 IEEE Trans. Dielectr. Electr. Insul. 17 733 Google Scholar
[32]	Jadidian J, Zahn M, Lavesson N, Widlund O, Borg K 2012 IEEE Trans. Plasma Sci. 40 909 Google Scholar

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