in this work, we have studied the solvent effects on values of gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. for thispurpose, the quantum mechanic calculations bawd on hanrertnick theory at the sto-36/3-2ith levels havebeen done. moreover, we have compared resulted thermodynamic values in gas phase ...

in the current work, different methods for optimization of turbine blade internal cooling are investigated, to achieve higher cyclic efficiency and output power for a typical gas turbine. a simple two-dimensional model of c3x blade is simulated and validated with available experimental data. the optimization process is performed on this model with two different methods. the first method is a po...

In this paper, we explore the thermodynamic analysis of networks using a heat-bath analogy and different choices of quantum spin statistics for the occupation of energy levels defined by the network. We commence from the set of energy states given by the eigenvalues of the normalized Laplacian matrix, which plays the role of the Hamiltonian operator of the network. We explore a heat bath analog...

Evaluation of thermal stability and runaway behavior of any exothermic chemical system is of great importance for the design and operation of a chemical process. The evaluation process should be based on a thorough investigation of the reaction chemistry including reaction pathways, thermodynamic, and kinetic parameters. When addressing the reactivity hazards of any reacting system, the dominan...

In the present investigation the applicability of various topological indices are tested for the QSPR study on 80 amino acids derivatives. Relationship between the Randic' (1X), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW) and Wiener Polarity (WP) indices to the thermodynamic Properties such as thermal energy Eth (J/mol) and heat capacity (CV J/mol. K) of amino acids is r...

Pauling's suggestion that enzymes are complementary in structure to the activated complexes of the reactions they catalyze has provided the conceptual basis to explain how enzymes obtain their fantastic catalytic prowess, and has served as a guiding principle in drug design for over 50 y. However, this model by itself fails to predict the magnitude of enzymes' rate accelerations. We construct a...

the first and second laws of thermodynamics have been employed to evaluate energy and exergetic efficiency of the single effect absorption chiller which is used for air conditioning purpose. the performance analysis has been carried out by developing a computer program in ees and modeling the chiller and its components. to evaluate entropy of the water/lithium bromide solution at any point, an ...