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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 10 ⁹V/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.

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Authors and contacts

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).

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[1]
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[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]

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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	−	−	−

DownLoad: CSV

E/(10⁸V·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

DownLoad: CSV

E/(10⁸V·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

DownLoad: CSV

分子	E/(10⁸V·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

DownLoad: CSV

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[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
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Vol. 70, Issue 23 - 2021-12-05

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