The octanol/water distribution coefficients (log Dow) of the C1 through C7 perfluoro-n-alkyl sulfonates (PFSAs) were calculated using the M062X/6311++G(d,p) and MP2/6-311++G(d,p)//M062X/6311++G(d,p) levels of theory and the IEFPCM-UFF, CPCM, and SMD solvation models. At both levels of theory with all solvation models, absolute log Dow calculated for the straight chain C1 through C7 PFSAs displa...

Analytic gradient of the combined conductorlike polarizable continuum model (CPCM) and time-dependent density functional theory method is derived and implemented. Due to the use of the fixed points with variable areas tessellation scheme, the excited state potential energy surfaces (PESs) are rigorously continuous and smooth. The CPCM/TD-B3LYP method is used to study an analog of the photoactiv...

This study aims toward the application of composite phase-change material (CPCM) in electric vehicles, which suffers from leakage, high rigidity, and low thermal conductivity. In this study, a novel flexible with conductivity leakage has been proposed, presented, utilized battery module. Among these, polyethylene glycol (PEG), as component, styrene–butadiene–styrene (SBS) support material, ethy...

Phase change materials (PCM) have been widely used in Thermal Energy Storage (TES) Systems. Considering the energy efficiency and use of domestic hot water, melting temperature range phase is considered to be optimal 50–60 °C. The most commonly sodium acetate trihydrate-based material, which has advantages high latent heat low price, but its supercooling, thermal conductivity, separation affect...

Separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. In this study, aqueous solution ofmethylamine was used as an absorbent for CO2 capture. In order to study this reaction, DensityFunctional Theory (DFT) was employed at the level of B3LYP/6-311++G(d,p) by using theconductor-like polarizabl...

Thermal energy storage systems that use composite phase change materials (CPCM), such as paraffin wax and nonbiodegradable high-density polyethylene, are gaining attention in recent years due to the effort resolve issues. There is a need undertake research development on how prepare durable CPCMs from thermo-chemically treated biowastes, renewable resource. Raw spent coffee grounds (SCG) have b...

oniom calculation is carried out to estimate the acidity of five aliphatic alcohols before and after adsorbing on the tip of (8,0) single-walled carbon nanotube. the oniom method is performed using a combination of density functional theory and am1 semiemperical method for alcohols and their corresponding conjugated bases. deprotonation gibbs free energies of alcohols are calculated and compare...

The data capacity of aerospace PCM telemetry systems can be greatly improved by the application of data compression techniques, which exploit the redundancy in typical telemetry data. This paper describes the design concept for a compressed PCM (CPCM) telemetry system, and contrasts system design considerations to those involved in development of a conventional PCM system. Simulation results ar...

separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. in this study, aqueous solution ofmethylamine was used as an absorbent for co2 capture. in order to study this reaction, densityfunctional theory (dft) was employed at the level of b3lyp/6-311++g(d,p) by using theconductor-like polarizabl...