The lability, dynamics of the first solvation shell, and structure breaking effect properties of Cs+ in liquid ammonia have been evaluated using Quantum Mechanical Charge Field Molecular Dynamics (QMCF-MD) simulation. The system was conducted in a simulation box containing 593 ammonia molecules with a density of 0.690 g/cm3. The Hartree-Fock level of theory was employed to calculate the interaction of the particles in the QM region using LANL2DZ-ECP and DZP (Dunning) basis set for ion and ligands, respectively. The two solvation regions were observed, and the non-single coordination number confirmed a labile solvation structure. The first solvation shell predominantly by [Cs(NH3)9]+ and the angular distribution function (ADF) confirmed a distorted capped square antiprism geometry. The mean residence time of 1.57 ps and reverse sustainability of 3.1 are more dynamic than the “self-solvation” of ammonia, indicating structure breaking effect by Cs+.

The natural Ca(OH) 2 /KF superbase catalyst was synthesized by grinding and calcinations with a rapid thermal annealing method. It was applied to transesterification of palm oil into biodiesel. The effect of molar ratio Ca(OH) 2 to KF and calcinations temperature on the catalyst character and the catalytic activity was investigated. The catalysts were characterized by XRD, FTIR, CO 2 -TPD, surface area, and TGA. The results indicated that natural Ca(OH) 2 reacted to KF in forming monoclinic and orthorhombic KCAF 3 . The monoclinic KCF 3 was produced by reaction between Ca(OH) 2 and KF, whereas the orthorhombic KCaF 3 was produced by reaction between CaCO 3 impurities and KF. The best catalyst was natural Ca(OH) 2 /KF with molar ratio of Ca(OH)2 to KF 0.8:1 and calcinations at 500 o C. The catalyst was able to convert 97.6 % oil into biodiesel within 1 min. at 5 % catalyst, molar ratio oil/methanol of 1/12, reaction temperature of 65 o C.

AbstrakPada pabrik CV. Solo Button, arang tempurung kelapa dibuat dengan proses pemanasan di dalam tanur terbuka. Proses yang sederhana menghasilkan karakteristik luas permukaan dan ukuran pori yang minim sehingga kurang layak digunakan sebagai bahan adsorben. Penambahan perlakuan dengan degassing menggunakan gas N2 pada temperatur 200 o C dan 300 o C mampu meningkatkan luas permukaan, ukuran pori serta jumlah pori arang. Analisis SAA dan BET menunjukkan kenaikan luas permukaan sebesar 6,2% dan 93,6% serta ukuran pori naik sebesar 14,5% dan 12,29% pada kedua temperatur tersebut. Grafik adsorpsi desorpsi mengindikasikan bahwa pada arang tanpa perlakuan memiliki permukaan yang tidak rata dan tidak terdeteksi porinya sedangkan dengan perlakuan degassing pada temperatur tersebut menunjukkan adanya pembentukan mikropori dari arang. AbstractAt the factory of CV. Solo Button, coconut shell charcoal is made by heating the raw material in the open concrete reactor. This simple process results in minimal surface area characteristics and pore size, so the chroroal is less suitable for the use as an adsorbent. Addition of treatment with degassing using N2 at temperatures of 200 o C and 300 o C can increase surface area, pore size and number of pore charcoal. The SAA and BET analysis showed an increase in surface area of 6.2% and 93.6% as well as an increased pore size of 14.5% and 12.29% at both temperatures. Adsorption-desorption graphs indicate that the untreated charcoal has uneven surfaces and the pores are not detected while the degassing treatment at these temperatures indicates the formation of micropores from the charcoal.

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