we have used a variational approach to calculate some thermodynamic properties of the quasi-one dimensional liquid 3he such as the energy, entropy, free energy, equation of state and heat capacity at finite temperature. we have employed the lennard-jones potential as the inter-atomic interaction. we have seen that the total energy increases by increasing both temperature and density. as expecte...

The Gibbs conditions of stable thermodynamic equilibrium are formulated for nonlinear thermoelastic materials, based on the constrained minimization of four fundamental thermodynamic potentials. Sufficient conditions for incremental stability are stated in each case. The previously unexplored connections between the second-order variations of thermodynamic potentials are used to establish the c...

A novel method for the calculation of the free energy difference between two states of a molecular system is presented. The method, an extension of thermodynamic integration, treats the coupling parameter k as a variable in an extended Hamiltonian formulation and propagates it with the physical coordinates. In the resulting generalized ensemble, the crossing of barriers in the physical space is...

We review a selection of methods for performing enhanced sampling in 1 molecular dynamics simulations. We consider methods based on collective variable biasing 2 and on tempering, and offer both historical and contemporary perspectives. In collective3 variable biasing, we first discuss methods stemming from thermodynamic integration that 4 use mean force biasing, including the adaptive biasing ...

in order to shed more light on the effect of peripheral groups of porphyrin core intophysicochemical properties and dna binding behavior of porphyrins, we have chosen toinvestigate solution properties and calf thymus dna binding behavior of meso-tetrakis (4-nbenzyl-pyridyl) porphyrin (tbzpyp) and its mn (iii), co (iii), ni (ii) and cu (ii) complexesderivatives have been studied in thermodynamic...

the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...

the aggregation behavior of anionic cobalt(ii) 4,4′,4ʺ,4‴-tetrasulfonated phthalocyanine, [co(tspc)4-] was studied at its various concentrations and different ionic strengths using optical absorption and resonance light scattering (rls) spectroscopies in 5 mm phosphate buffer, ph 7.0 at 25 °c. the results show no aggregation behavior at concentration range of 5.1 × 10-6-7.5 × 10-5 m. also, the ...

The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed [1] for modelling the interactions between oxygen and silicon atoms. The diffusion path is determined by constrained energy minimization, and the diffusivity is computed using jump rate theory. The calculated diffusivity D=0.025 exp(-2.43eV/k B T...

in this study some thermodynamic parameters including freezing point, boiling point and the vapor pressure of urmia lake salt water were investigated as some important environmentally monitored physicochemical properties of urmia lake. in this regard salt concentration is chiefly responsible for the modification of the thermodynamic properties of urmia lake water which affects its overall en...