Selektivitas Ligan DBDTP Terhadap Isomer Ligan Dbdtp untuk Ekstraksi Logam Tanah Jarang Berdasarkan Kajian Simulasi Dinamika Molekuler
DOI:
https://doi.org/10.15575/ak.v6i2.6504Keywords:
Analytical ChemistryAbstract
Logam tanah jarang (LTJ) merupakan suatu material strategis nasional. Tingkat kebutuhan terhadap LTJ semakin lama semakin meningkat pesat. Pemisahan LTJ dapat menggunakan berbagai metode pemisahan, salah satunya dengan menggunakan ligan pengompleks. Ligan Dibutyl dithiophosphate (DBDTP) memiliki banyak keuntungan ketika digunakan sebagai ekstraktan dalam ekstraksi. Simulasi komputer membutuhkan suatu metode akurat dalam memodelkan sistem yang dikaji. Simulasi sering dilakukan dengan kondisi yang sangat mirip dengan eksperimen, sehingga hasil perhitungan kimia komputasi dapat dibandingkan secara langsung dengan eksperimen. Tujuan dari penelitian ini adalah untuk membandingkan prediksi pemisahan ekstraksi LTJ (Sm dan Gd) menggunakan ligan DBDTP dan isomer ligan DBDTP dengan menghitung kestabilan kompleks berdasarkan dinamika molekuler. Ligan DBDTP dan Isomer ligan DBDTP dibuat dengan program BIOVIA Discovery studio 2016, lalu  dihubungkan dengan atom pusat dan dilakukan optimasi energi menggunakan program AMBER 16, kemudian disimulasikan dengan sistem satu pelarut selama 10 ns secara eksplisit..Hasil simulasi kompleks UTJ dengan isomer ligan DBDTP dan tiga air secara dinamika molekuler menunjukkan bahwa semakin kecil radian atom maka semakin kecil nilai energi ikatan dan semakin stabil. Energi untuk masing-masing kompleks LTJ (Sm dan Gd) untuk ligan DBDTP adalah -40,43 dan -121,13 Kkal/mol dan ligan isomer DBDTP sebesar -287,62 dan -438,38 Kkal/mol. Hal ini menunjukkan bahwa kompleks LTJ (Sm dan Gd) dengan isomer ligan DBDTP lebih stabil dibandingkan dengan ligan DBDTP.
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