نتایج جستجو برای: structural and thermodynamic parameters
تعداد نتایج: 16926004 فیلتر نتایج به سال:
The focus of this review is on development of force fields for simulations of technologically important properties of fluids and materials. Of particular interest are models that can reproduce thermodynamic and transport properties over a broad range of temperatures and densities. Most existing force fields have been optimized to the configurational properties of isolated molecules and thermody...
abstract nowadays, industries cannot play a crucial role in national and international competitions. the tourism industry is no exception. tourism industry development as the most important economic sector and income generation is one of the key challenges of economic development in the world. therefore, countries were successful that take advantage of the capabilities of tourism sector using ...
we show that when both sources ( lepton flavor violation sources and cp-violating phases) are present, the electric dipole moment of the electron, $d_e$, receives a contribution from the phase of the trilinear $a$-term of staus, $phi_{a_ au}$. for $phi_{a_ au}=pi/2$, the value of $d_e$, depending on the ratios of the lfv mass elements, can range between zero and three orders of magnitude a...
We provide a complete and systematic first-principles study of the thermodynamic stability, structural parameters, magnetic properties T1 noncollinear antiferromagnetic L12-IrMn3 surface...
The molecular geometry of complex of adenine with 8 water molecules was calculated with Hartree-Fock (HF). The standard 6-31G(d) basis set has been employed. The existence of C-H…O Hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. We optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...
In this study the reaction of the derivative , material [1,5-b] tetrazolo [1,2,4] Terry inflorescences (TTA) with boron nitride nano- cages in different conditions of temperature , density functional theory methods were studied . For this purpose, the material on both sides were geometrically optimized reaction , then the calculation of the thermodynamic parameters were performed on all of th...
human serum albumin (hsa) is the most abundant protein constituent of blood plasma. this protein consists of a single polypeptide chain of 585 amino acid residues, which has many important physiological functions. hsa can bind and carry many drugs, including anticoagulants, tranquilizers, and general anesthetics. some technique such as: fluorescence spectroscopy, three-dimensional fluorescence ...
In this study, the response is derived, high-energy material 1-(4-nitrophenyl)-1H-Tetrazole (NPHT) with boron nitridenano-cages in different conditions of temperature, density functional theory methods were studied. for this purpose, the material on both sides were geometrically optimized, then the calculation of the thermodynamic parameters were performed on all of them. The amount of ΔH, ΔS a...
In this article, synthesis of the explosive synthesis of tetrazolo [1,5-b][1,2,4]triazine from the reaction of 1,5-diaminotetrazole with glyoxal in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the thermodynamic paramet...
In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific ...
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