• Bulletin of the Korean Chemical Society
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• v.3 no.2
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• pp.44-49
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• 1982

Dynamic and equilibrium structures of a polymer chain immersed in solvent molecules have been investigated by a molecular dynamic method. The calculation employs the Lennard-Jones potential function to represent the interactions between two solvent molecules (SS) and between a constituent particle (monomer unit) of the polymer chain and a solvent molecule (CS) as well as between two non-nearest neighbor constituent particles of the polymer chain (CC), while the chemical bond for nearest neighbor constituent particles was chosen to follow a harmonic oscillator potential law. The correlation function for the SS, CS and CC pairs, the end-to-end distance square and the radius of gyration square were calculated by varying the chain length (= 5, 10, 15, 20). The computed end-to-end distance square and the radius of gyration square were found to be in a fairly good agreement with the corresponding results from the random-flight model. Unlike earlier works, the present simulation rsesult shows that the autocorrelation function of radius of gyration square decays slower than that of the end-to-end distance square.

• Proceedings of the Korean Society of Soil and Groundwater Environment Conference
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• 2002.04a
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• pp.122-126
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• 2002

Contaminant transport in porous media is characterized by solving an advection-dispersion equation(ADE). The ADE can cover equilibrium phenomena of interest, which include sorption, decay, and chemical reactions. Among these phenomena, sorption mechanism is described by several types of sorption isotherm. If we assume the sorption isotherm as linear, the solution of ADE can be easily procured. However, if we consider the sorption isotherm as non-linear isotherm like a Dual Reactive Domain Model (DRDM), the resulting differential equation becomes non-linear. In this case, the solution of ADE cannot be easily acquired by an analytic method. In this paper, we present the numerical analysis of ADE using a DRDM. The results reveal that even if sorption data may be fitted well using linear or non-linear isotherm, the characteristics of contaminant transport of the two cases are different from each other. To be concrete, the retardation of linear isotherm has stronger effect than that of the DRDM. As the non-linearity of sorption isotherm increases, the difference of retardation effects of the two cases becomes larger. For a pulse source, the maximum concentration of the linear model is higher than that of the DRDM, but the plume of the DRDM moves faster than that of the linear model. Behaviors of contaminant transport using the DRDM are consistent with common features of a linear model. For instance, biodegradation effect becomes larger as time goes by The faster the seepage velocity is, the faster the plume of contaminant moves. The plume of the contaminant is distributed evenly over overall domain in the event of high dispersion coefficient.

• Journal of Korean Society of Environmental Engineers
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• v.27 no.10
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• pp.1090-1098
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• 2005

Benzoyl peroxide is very toxic to aquatic organisms but environmental concentration or exposure effects were not studied. Distribution of the chemical among multimedia environment was estimated using EQC(Equilibrium Criterion) model based on the physical-chemical properties to evaluate the risk of benzoyl peroxide in environment. Level I describes a situation that 100,000 kg of benzoyl peroxide is emitted into the environment which is equilibrium and steady-state without degradation and advection condition. Level II describes a situation that a constant rate of 1,000kg/h of benzoyl peroxide is continuously discharged into the environment which is equilibrium and steady-state with degradation and advection condition. Level III describes a situation that 1,000 kg/h of benzoyl peroxide is continuously introduced in each air, water, soil, and sediment compartment which are non-equilibrium and steady-state with degradation, advection, and inter-media transfer condition. In Level I and II calculations the chemical was distributed to soil(68.3%) and water(28.7%). In Level III calculation it was primarily distributed to soil(99.9%) and overall residence time was estimated to be 3.4 years. Benzoyl peroxide can be persistent in environment.

• Bulletin of the Korean Chemical Society
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• v.25 no.2
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• pp.285-288
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• 2004

A canonical transformation changes variables such as coordinates and momenta to new variables preserving either the Poisson bracket or the commutation relations depending on whether the problem is classical or quantal respectively. Classically canonical transformations are well established as a powerful tool for solving differential equations. Quantum canonical transformations have been defined and used relatively recently because of the non-commutativeness of the quantum variables. Three elementary canonical transformations and their composite transformations have quantum implementations. Quantum canonical transformations have been mostly used in time-independent Schrodinger equations and a harmonic oscillator with time-dependent angular frequency is probably the only time-dependent problem solved by these transformations. In this work, we apply quantum canonical transformations to a harmonic oscillator in which both angular frequency and equilibrium position are time-dependent.

• Journal of the Korean Magnetic Resonance Society
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• v.19 no.3
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• pp.124-131
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• 2015

Hyperpolarization methods are the most emerging techniques in the field of magnetic resonance (MR) researches since they make a contribution to overcoming sensitivity limitation of MR spectroscopy and imaging, leading to new fields of researches, real-time in vivo metabolic/molecular imaging and MR analysis of chemical/biological reactions in non-equilibrium conditions. Make use of enormous signal enrichments, it becomes feasible to investigate various chemical and biochemical systems with low ${\gamma}$ nuclei in real-time. This review deals with the theoretical principals of common hyperpolarization methods and their experimental features. In addition, more detailed theories, mechanisms, and applications of dissolution dynamic nuclear polarization (D-DNP) are discussed.

• Proceedings of the Korean Society of Soil and Groundwater Environment Conference
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• 2005.04a
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• pp.191-194
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• 2005

Characteristics of sorption and desorption in soils affect chemical fate, soil-remediation time, and selection of remediation technology. The sorption and desorption behavior of atrazine and naphthalene on soils was studied. Six soils collected at Gwangju area were used as sorbents and the organic matter contents ranged from 1.28 to 5.21%. Sorption and desorption experiments were conducted and sorption distribution coefficients(Kd) of atrazine and naphthalene were nearly linear$(R^2=0.93{\sim}0.97)$. Desorption parameters were evaluated using three site desorption model included equilibrium, nonequilibrium and nondesorption sites. Non-desorbable site fraction for atrazine was evaluated, but for naphthalene it was not enumerated during the experimental period. Through the series dilution desorption experiments, non-desorpbable sites were observed for both chemicals.

• Korean Chemical Engineering Research
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• v.43 no.2
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• pp.230-235
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• 2005

Reversed-phase high-performance liquid chromatography (RP-HPLC) was used to determine the equilibrium isotherm of single and multi-components of dUrd(2'-deoxyuridine), dGuo(2'-deoxyguanosine), and dAdo(2'-deoxyadenosine) of 2'-deoxyribonucleosides by dynamic method. The composition of mobile phase was 90/10 vol.% (water/MeOH). With an increase in the injection volumes, the retention times were shorter and the peak shapes were triangle-shaped, so Langmuir-type isotherm was assumed. The Langmuir adsorption parameters were estimated by PIM (pulsed-input method), and the competitive Langmuir adsorption isotherm was further utilized. For the sample of the dUrd and dGuo whose retention times were relatively short, the agreement of between the calculated value and experimental data was fairly good in both single and multi-components, but for the dAdo, the last eluting component, some deviations were caused by non-linear and non-ideal properties.

• Bulletin of the Korean Chemical Society
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• v.26 no.1
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• pp.63-71
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• 2005

Equilibrium geometries, electronic structures, and energies of borocarbon clusters (binary compounds of carbon and boron), an unexplored class of molecules with highly unusual characteristics and potential for further development, have been investigated by means of B3LYP/6-311+G$^*$ density functional theory computations. A large number of B$_7$C${_1}^{1-}$, B$_6C_2$, and B$_5C_{3}\,^{1+}$ clusters with planar and non-planar monocyclic and polycyclic rings, as well as cage structures, have been systematically studied. Unexpectedly, planar forms are predicted not only to be the most stable structures, but also, in many cases, to have unprecedented planar heptacoordinate boron (p-heptaB) and planar heptacoordinate carbon (p-heptaC) arrangements. All these pheptaB and p-heptaC have 6π electrons and are aromatic according to the nucleus independent chemical shift (NICS). This novel bonding pattern is analyzed in terms of natural bond orbital (NBO) analysis. For virtually all possible B$_7$C${_1}^{1-}$, B$_6C_2$, and B$_5C_{3}\,^{1+}$ combinations, the p-heptaB arrangements are the more stable than other type structures.

• Journal of Magnetics
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• v.16 no.3
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• pp.308-311
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• 2011

In order to obtain mono-dispersed Fe NPs with high saturation magnetization, quantitative analysis method to investigate the growth dynamics of the Fe NPs synthesized by a conventional thermal decomposition method has been developed. As a result, fast nucleation process promotes formation of ~4 nm of initial nucleus with a non-equilibrium phase, resulting in low saturation magnetization. And slow particle growth with atomic-scaled surface precipitation mode (< 100 atoms/($min{\cdot}nm^2$)) can form the growth layer on the surface of initial nucleus with high saturation magnetization (~190 emu/$g_{Fe}$) as an equilibrium a phase of Fe. Therefore, higher stabilization of small initial nucleus generated just after the injection of $Fe(CO)_5$ should be one of the key issues to achieve much higher $M_s$ of Fe NPs.

• Biotechnology and Bioprocess Engineering:BBE
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• v.6 no.6
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• pp.426-432
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• 2001

Perstractive fermentation is a good way to increase the productivity of bioreactors. Us-ing Propionibacteria as the model system, the feasibility of using supported emulsion liquid mem-brane(SELM) fro perstractive fermentation is assessed in this study. Five industrial solvents were considered as the solvent for perparing the SELM. The more polar a solvent, is the higher the par-tition coefficeint However, toxicity of a solvent also increases with its polarity. CO-1055(indus-trial decanol/octanol blend)has the highest partition coefficient toward propionic acid among the solvents that has no molecular toxicity toward Propionibacteria, A preliminary extraction study was conducted using tetradecane as solvent in a hydrophobic hollow fiber contactor. The results confirmed that SELM eliminates the equilibrium limitation of conventional liquid-liquid extrac-tion and allows the use of a non-toxic solvent with low partition coefficient.