Negoro, Tegar Suryo and Lukman Hakim, S.Si.,M.Sc.,Dr.Sc. and Drs. Budi Kamulyan, M.Sc. (2024) Electrical Conductivities of Piperidinium-Based Ionic Liquid Mixtures with Sodium Salt from Molecular Dynamics Simulation. Magister thesis, Universitas Brawijaya.
Abstract
Elektrolit berbasis Cairan Ionik telah dianggap sebagai komponen pent�ing untuk mengembangkan baterai natrium-ion generasi berikutnya. Pe�nelitian ini berfokus pada penyelidikan konduktivitas listrik campuran cairan ionik berbasis piperidinium dengan garam natrium melalui simu�lasi dinamika molekul. Penelitian ini bertujuan untuk mempelajari pen�garuh gugus fungsi dan panjang rantai samping karbon kation piperi�dinium terhadap konduktivitas listrik elektrolit berbasis cairan ionik, serta pengaruh transfer muatan antarmolekul dan polarisasi intramolekul dalam campuran cairan ionik. Penelitian ini menggunakan kombinasi simulasi dinamika molekul dan perhitungan teori fungsional densitas. Konduktivitas listrik campuran cenderung menurun seiring dengan pan�jang rantai karbon, sementara gugus hidroksil meningkatkan bilangan transfer natrium. Hasilnya memberikan wawasan tentang pengaruh gu�gus fungsi dalam cairan ionik berbasis piperidinium, yang penting untuk merancang elektrolit yang sesuai untuk baterai natrium-ion.
English Abstract
Ionic Liquid based electrolytes has been considered as an important component for developing the next-generation sodium-ion batteries. This study focuses on investigating the electrical conductivities of piperidini�um-based ionic liquid mixtures with sodium salt through molecular dy�namics simulation. The aims of this research is to study the effects of the functional group and the length of the carbon side chain of piperi�dinium cations to the electrical conductivities of ionic liquids-based electrolytes, as well as the influence of the intermolecular charge trans�fer and intramolecular polarization in the ionic liquid mixtures. The research uses a combination of molecular dynamics simulation and den�sity functional theory calculation. Electrical conductivities of the mix�tures tend to decrease with carbon chain length, while hydroxyl groups promote the sodium transference number. The results provide insights into the influence of the functional groups in piperidinium-based ionic liquids, which is essential to design a suitable electrolyte for sodium-ion batteries.
| Item Type: | Thesis (Magister) |
|---|---|
| Identification Number: | 042409 |
| Uncontrolled Keywords: | piperidinium ion, ionic liquid, sodium-ion battery, electri�cal conductivities, molecular-dynamics simulation |
| Divisions: | S2/S3 > Magister Kimia, Fakultas MIPA |
| Depositing User: | Unnamed user with username nova |
| Date Deposited: | 06 Sep 2024 07:40 |
| Last Modified: | 06 Sep 2024 07:40 |
| URI: | http://repository.ub.ac.id/id/eprint/225514 |
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