Investigation of tautomerism and transition states in a derivative of 1,3,4-oxadiazole (A, B, C and D) in the gas phase and in solution and in a micro hydrated environment with 1-3 water molecules was performed by calculations at the DFT-B3LYP/6-311++G(d,p) level of theory. The solvent effect is taken into account via the self-consistent reaction field (SCRF) method. The geometries of four poss...

The efficient formation of 5-methylcytosine glycol (mCg) and its facile deamination to thymine glycol (Tg) may account for the prevalent C → T transition mutation found at methylated CpG site (mCpG) in human p53 gene, a hallmark for many types of human tumors. In this work, the hydrolytic deamination of mCg was investigated at the MP2 and B3LYP levels of theory using the 6-311G(d,p) basis set. ...

The process of hydraulic fracturing for recovery of oil and natural gas uses large amounts of fresh water and produces a comparable amount of wastewater, much of which is typically transported by truck. Truck transport of water is an expensive and energy-intensive process with significant external costs including roads damages, and pollution. The integrated development plan (IDP) is the industr...

A combined Monte Carlo and quantum mechanical study was carried out to analyze the tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution. Second- and fourth-order Møller-Plesset perturbation theory calculations indicate that in the gas phase thiol (Pym-SH) is more stable than the thione (Pym-NH) by ca. 8 kcal/mol. In aqueous solution, thermodynamic perturbation...

Insects breathe through valved openings (spiracles) in their cuticle. Many insects open and close their spiracles in a cyclic pattern (discontinuous gas-exchange cycles, or DGC). These cycles were observed over half a century ago, their hypothesized function being to minimize loss of water from the tracheal system. However, numerous recent studies have found that respiration accounts for a smal...

Life cycle assessment is applied to assess the environmental benefits and trade-offs of a solar-assisted heating, ventilating, and air-conditioning (HVAC) system installed in the CIESOL building in Almeria (southeastern Spain). The environmental performance of this system is compared to that of a conventional HVAC system using a heat pump. The study evaluates these systems from cradle to grave,...

In this research effect of synthesis method of magnesium aluminate as support of Ni catalysts at the reverse water gas shift (RWGS) reaction was evaluated. The RWGS reaction is applied in Carbon Dioxide Hydrogenation to Form Methanol via a Reverse Water-Gas Shift Reaction (CAMERE) process for the transformation of CO2 into methanol. The MgAl2O4 supports were prepared by sol-gel (M1), surfactant...

Middle distillate (MD) transportation fuels, including diesel and jet fuel, make up almost 30% of liquid fuel consumption in the United States. Alternative drop-in MD and biodiesel could potentially reduce dependence on crude oil and the greenhouse gas intensity of transportation. However, the water and land resource requirements of these novel fuel production technologies must be better unders...

abstract management of water resources in iran is faced with growing demand for water resources, a considerable increase in the costs of supplying additional water and uncontrolled exploitation of underground waters. economists suggest water pricing to improve water use efficiency; however, government tends to reject that advice due to political risk, economic and cultural concerns. we used a p...