Sharif Digital Repository

In this paper we report the results of classical molecular dynamics (MD) simulation of hexanoic acid adsorption on calcite (101-4) surface plane using Pavese and AMBER force fields for calcite and hexanoic acid, respectively. Pair correlation function, strictly suggests a well-structured adsorption. Density profile indicates the adsorption occurs through double-bonded O atom of the acid head group by direct interaction with Ca atom at calcite surface. Adsorption orientation of H and double-bonded O atoms was found to be as lock and key with respect to calcite surface Ca and O atoms, facilitating an effective adsorption. Adsorption time evolution indicates that O atom adsorption is... 

5-Ammonium valeric acid (AVA) is a frequently used additive in the preparation of lead halide perovskites. However, its microscopic role as passivating, cross-linking, or templating agent is far from clear. In this work, we provide density functional theory-based structural models for the Ruddlesden-Popper (RP) phases of AVA2(CH3NH3)n-1PbnI3n+1 for n = 1, 2, and 3 and validate with experimental data on polycrystalline samples for n = 1. The structural and electronic properties of the AVA-based RP phases are compared to the ones of other linker families. In contrast to aromatic and aliphatic spacers without additional functional groups, the RP phases of AVA are characterized by the formation... 

The acidity and stability constants of M (MNPPAP) (MNPPAP: 2((4-methyl-5-nitro-6-(pyrrolidine-l-yl)pyrimidine-2-yl)amino)propionic acid) M: Cu2+, Cu (Bpy)2+ (Bpy: 2,2'-Bipyridine), or Cu(Phen) (Phen: 1,10-Phenanthroline) complexes were determined by potentiometric pH titration. It is shown that the stability of the binary Cu (MNPPAP) complex is determined by the basicity of the carboxylate group on one side and amine group on the other side. It is demonstrated that the equilibrium, Cu(Har)2+ (H ar: Heteroaromatic ligand such as Bpy or Phen) + Cu(MNPPAP) ^ Cu(Har)(MNPPAP) + Cu2+, is displacement due to the well known experience that mixed ligand complexes formed by a divalent 3d ion, a... 

In a nutshell, this study outlines the efficacy of mixed dimensional (2D/3D) hybrid perovskites by developing a new class of triple-cation quasi-2D perovskites having (S0.97S′0.03)2[Cs0.05(FA0.97MA0.03)0.95]n-1Pbn(I0.07Br0.03)3n+1 general composition, in which a mixture of ý5-ammonium valeric acid ýiodideý (S) and tetra-n-octylammonium ýbromide (S′) was employed ýas a spacer.ý The effect of the 2D and 3D structures molar ratios (i.e., C=2D/2D+3D) in the range of 0-100 % on photovoltaic performance of the deposited photoanodes was systemically studied. Drawing a comparison between such compounds and an analogous triple-cation 3D counterpart (i.e., Cs0.05(FA0.83MA0.17)0.95Pb(I0.83Br0.17)3) as... 

A sustainable eutectic mixture of two fatty acids, i.e. Lauric acid (LA) and Palmitic acid (PA), was produced as Phase Change Materials (PCMs) to control body temperature fluctuations. Based on thermodynamic calculations and related experimental analyses, the mass ratio of the mixture was chosen as LA:PA = 69:31. A core-shell structure was prepared through coaxial electrospinning, so as to prevent the leakage of PCM during phase change from the solid state to liquid one. Nylon 6 covered the core as the shell of the prepared nanofiber. The optimized nanofibers were obtained with the diameter of 152.7 nm. The produced PCM possessed an onset melting temperature of 32.17 °C, which was close to... 

Massive amounts of spent lead-acid battery separators with 50 wt % silica nanoparticles (SiNPs) can be recycled for further use. One compelling application is form-stable phase change materials (FSPCMs). This study proposes a novel tertiary eutectic mixture of green and non-toxic lauric acid, palmitic acid, and paraffin, and recycled SiNPs to find a sustainable approach to deal with industrial wastes and energy consumption. Fatty acids and paraffin are promising for thermal energy storage in buildings. However, they lack sufficient thermal conductivity, mechanical strength, and suffer from leakage. To give mechanical strength, high-density polyethylene (HDPE) was added and sintered....