• Bulletin of the Korean Chemical Society
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• v.27 no.1
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• pp.31-32
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• 2006

• Journal of the Korean Chemical Society
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• v.35 no.4
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• pp.308-315
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• 1991

The structure and thermodynamic properties of body centered cubic structure of simple Coulombic liquids are computed from the perturbation theory for one-component plasma. A comparison of perturbation theory (PT) and Monte Carlo (MC) simulation shows excellent agreement. The hardsphere perturbation theory is applicable to a long-range attractive system, such as the one-component plasma. A comparison of the radial distribution function (g(r)) and the structure factor (S(q)) for PT data and MC data shows agreement. Thus the perturbation theory is an applicable method to explain the structure and thermodynamic properties of Coulomb liquids.

• Macromolecular Research
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• v.11 no.1
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• pp.53-61
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• 2003

A molecular-thermodynamic model is developed for the salt-induced protein precipitation. The protein molecules interact through four intermolecular potentials. An equation of state is derived based on the statistical mechanical perturbation theory with the modified Chiew's equation for the fluid phase, Young's equation for the solid phase as the reference system and a perturbation based on the protein-protein effective two body potential. The equation of state provides an expression for the chemical potential of the protein. In a single protein system, the phase separation is represented by fluid-fluid equilibria. The precipitation behaviors are simulated with the partition coefficient at various salt concentrations and degree of pre-aggregation effect for the protein particles. In a binary protein system, we regard the system as a fluid-solid phase equilibrium. At equilibrium, we compute the reduced osmotic pressure-composition diagram in the diverse protein size difference and salt concentrations.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.1286-1291
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• 2004

In order for studying pressure-coupled dynamic responses of droplet vaporization, open-loop experiment of an isolated droplet vaporization exposed to pressure perturbations in stagnant gaseous environment is numerically conducted. Governing equations are solved for flow parameters at gas and liquid phases separately and thermodynamic parameters at the interfacial boundary are matched for problem closure. For high-pressure effects, vapor-liquid interfacial thermodynamics is rigorously treated. A series of parametric calculations in terms of mean pressure level and wave frequencies are carried out employing a n-pentane droplet in stagnant gaseous nitrogen. Results show that wave instability in view of pressure-coupled vaporization response seems more susceptible at higher pressures and higher wave frequencies. Mass evaporation rate responding to pressure waves is amplified with increase in pressure due to substantial reduction in latent heat of vaporization. Augmentation of perturbation frequency also enhances amplification due to the reduction of phase differences between pressure perturbation and surface temperature fluctuation.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2004.03a
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• pp.155-164
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• 2004

In order for studying pressure-coupled dynamic responses of droplet vaporization, open-loop experiment of an isolated droplet vaporization exposed to pressure perturbations in stagnant gaseous environment is numerically conducted, Governing equations are solved for flow parameters at gas and liquid phases separately and thermodynamic parameters at the interfacial boundary are matched for problem closure. For high-pressure effects, vapor-liquid interfacial thermodynamics is rigorously treated. A series of parametric calculations in terms of mean pressure level and wave frequencies are carried out employing a n-pentane droplet in stagnant gaseous nitrogen. Results show that wave instability in view of pressure-coupled vaporization response seems more susceptible at higher pressures and higher wave frequencies. Mass evaporation rate responding to pressure waves is amplified with increase in pressure due to substantial reduction in latent heat of vaporization. Augmentation of perturbation frequency also enhances amplification due to the reduction of phase differences between pressure perturbation and surface temperature fluctuation.

• Journal of Energy Engineering
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• v.23 no.4
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• pp.215-222
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• 2014

A theory-based methodology for describing the thermodynamic properties of molecular nitrogen is presented. The results obtained indicate a successful application of a fully consistent statistical method for the description of a molecular system in different phase states. The method employs a density of states equation for solid nitrogen and a perturbation potential for gaseous and liquid nitrogen. The main characteristics of the calculation method include the need for a minimal number of initial data and the absence of fitting parameters. The adequacy of the physical model that is the basis for the method allows a description of existing experimental data and the peculiarities of the thermodynamic properties.

• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.363-371
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• 2008

As a computational method for the discovery of the effective agonists for PPARd, we address the usefulness of molecular dynamics free energy (MDFE) simulation with explicit solvent in terms of the accuracy and the computing cost. For this purpose, we establish an efficient computational protocol of thermodynamic integration (TI) that is superior to free energy perturbation (FEP) method in parallel computing environment. Using this protocol, the relative binding affinities of GW501516 and its derivatives for PPARd are calculated. The accuracy of our protocol was evaluated in two steps. First, we devise a thermodynamic cycle to calculate the absolute and relative hydration free energies of test molecules. This allows a self-consistent check for the accuracy of the calculation protocol. Second, the calculated relative binding affinities of the selected ligands are compared with experimental IC50 values. The average deviation of the calculated binding free energies from the experimental results amounts at the most to 1 kcal/mol. The computational efficiency of current protocol is also assessed by comparing its execution times with those of the sequential version of the TI protocol. The results show that the calculation can be accelerated by 4 times when compared to the sequential run. Based on the calculations with the parallel computational protocol, a new potential agonist of GW501516 derivative is proposed.

• Transactions of Materials Processing
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• v.33 no.1
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• pp.18-35
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• 2024

In the present work, the evolution rules for the internal variables including continuum damage factors are obtained using the thermodynamic framework, which are in turn facilitated to derive the elastic-plastic constitutive relation for the particulate composites. Using the Mori-Tanaka scheme, the homogenization on state and internal variables such as back-stress and damage factors is carried out to procure the rate independent plasticity relations. Moreover, the degradation of mechanical properties of constituents is depicted by the distinctive damages such that the phase and interfacial damages are treated individually accordingly, whereas the kinematic hardening is depicted by combining the Armstrong-Frederick and Phillips' back-stress evolutions. On the other hand, the present constitutive relation for each phase is expressed in terms of the respective damage-free effective quantities, then, followed by transformation into the damage affected overall nominal relations using the aforementioned homogenization concentration factors. An emphasis is placed on the qualitative analyses for strain localization by observing the perturbation growth instead of the conventional bifurcation analyses. It turns out that the proposed constitutive model offers a wide range of strain localization behavior depending on the evolution of various internal variable descriptions.

• Macromolecular Research
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• v.14 no.2
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• pp.220-229
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• 2006

Several equations of state for hard-sphere chains with various perturbation terms are reviewed. For each model, three characteristic parameters are required to represent phase equilibria of normal fluids and obtained from thermodynamic properties of pure saturated liquids. The models are then compared with computer simulation data to show the effect of attractive contribution forms employed. Calculated values of vapor-liquid equilibria (VLE) of hydrocarbons that can be reproduced for each model are also compared with experimental results. An additional parameter, ${\zeta}_{KB}$, is required to represent the VLE of pure water, which is ascertained to have a strong influence on the theoretical coexistence curve.

• Macromolecular Research
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• v.11 no.4
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• pp.241-249
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• 2003

A molecular-thermodynamic model to describe the salt-induced protein precipitation is developed based on the perturbation theory. We employed the modified perturbed hard-sphere-chain (PHSC) equation of state for copolymer mixtures to take into account the pre-aggregation effect among protein particles. Hypothetical pressure-composition diagrams are computed with various size differences and salt concentrations. The precipitation behaviors are also studied for various types of pre-aggregation effect for the given systems.