• Nuclear Engineering and Technology
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• v.6 no.1
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• pp.23-26
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• 1974

The rates and activation parameters for the halide exchange reactions of methanesulfonyl chloride in dry acetone, acetonitrile, and methanol have been determined. It was found that nucleophilic order is Cl->Br->I-. The rate of chloride exchange with methanesulfonyl chloride decreases in the order of solvent; ($CH_3$)$_2$CO>$CH_3$CN》MeOH. Results are intrpreted in terms of easiness of the initial state desolvation and solvation stabilization of the transition state.

• Journal of the Korean Chemical Society
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• v.21 no.2
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• pp.83-88
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• 1977

Kinetic studies on the rates of reactions of 2, 4-dinitrochlorobenzene with p-toluidine, aniline and p-chloroaniline in $CH_3CH-CH_3OH$ binary solvent mixtures have been carried out. The experimental results have been explained in terms of the specific solvation by alcoholic hydrogen. It has been shown that the bond breaking step is rate determining in the solvent system studied and the energy barrier is getting low as the solvent changes from acetonitrile to methanol.

• Bulletin of the Korean Chemical Society
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• v.30 no.8
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• pp.1845-1850
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• 2009

We have performed replica-exchange molecular dynamics (REMD) simulations on the dimer formation of fibrilforming segments of $\alpha$-Synuclein (residues 71 - 82) using implicit solvation models with two kinds of force fields- AMBER parm99SB and parm96. We observed spontaneous formation of dimers from the extensive simulations, demonstrating the self-aggregating and fibril forming properties of the peptides. Secondary structure profile and clustering analysis showed that dimers with antiparallel $\beta$-sheet conformations, stabilized by well-defined hydrogen boding, are major species corresponding to global free energy minimum. Parallel dimers with partial $\beta$-sheets are found to be off-pathway intermediates. The relative instability of the parallel arrangements is due to the repulsive interactions between bulky and polar side chains as well as weaker backbone hydrogen bonds.

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.3006-3010
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• 2009

We have performed long time REMD simulation on 15-19 residues of human calcitonin hormone (DFNKF) which is known to form highly ordered amyloid fibril. The simulation started from randomly oriented multiple DFNKF strand. Using all-atom level simulations with the generalized Born solvation (GB) model (param99MOD3), we observed spontaneous formation of ${\beta}$-sheet for tetramer. Interestingly, the current simulation gives anti-parallel sheet as a major conformation, consistent with experiments. The major interaction stabilizing the anti-parallel sheet seems to be the inter-strand hydrogen bond.

• International Journal of Industrial Entomology and Biomaterials
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• v.27 no.2
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• pp.326-328
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• 2013

Sericin undergoes gelation by the structural transition from random coil to b-sheet transition. In the present study, the gelation time of sericin solution was investigated in the presence of NaCl, KCl and $CaCl_2$. The addition of salts delayed the gelation time, and $CaCl_2$ had the most pronounced effect, which delayed about 8 h at maximum. The gelation time increased with the concentration of salt. The transition of secondary structure of sericin was retarded in the presence of salt. The effect of salts on the gelation time of sericin might be due to the solvation effect of relevant cation.

• Proceedings of the Korea Committee for Ocean Resources and Engineering Conference
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• 2003.05a
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• pp.262-268
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• 2003

Organic coatings are widely used to control the corrosion of steel structure. The water in coatings may cause swelling or solvation of coatings, leading to the degradation of coatings. In addition, water affects the permeation of oxygen and other corrosive agents, and consequently the presence of such substances at coating-metal interface promotes corrosion of metal substrate. In this study, the anticorrosive properties of 4 types of coating, such as epoxy-epoxy, epoxy-urethane, urethane-epoxy, urethane-urethane, were evaluated. The evaluation tests were carried out under cyclic water-absorption/desorption conditions, consisting of alternative exposure to diluted 0.001M-LiCl($a_{1120}{\fallingdotseq}1$) and concentrated l0M-LiCl($a_{1120}{\fallingdotseq}0.05$). The anticorrosive performances of coatings were found to decrease in the order of urethane-urethane> urethane-epoxy> epoxy-epoxy coating.

• Nuclear Engineering and Technology
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• v.7 no.1
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• pp.25-29
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• 1975

Kinetics of halogen exchange reaction of 1-phenthyl chloride and 2-phenethyl chloride using radioisotopic tracer halide ions in acetone have been studied. The reactions were belived to be S$_{N}$2 processes and the orders of relative nucleophilicity of halide ions were Cl->Br->I-. The reaction rate is slower than that of benzyl chloride. These were interpreted in terms of solvation effect of halide ions and HSAB principle.

• Bulletin of the Korean Chemical Society
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• v.16 no.1
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• pp.53-58
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• 1995

Heats of solution of aniline (AN), benzylamine (BA), ethyl-(EBS) and 2-phenylethyl benzenesulfonates (PEB) are calorimetrically measured in acetonitrile-methanol mixtures at 25.0 $^{\circ}C$. The activation parameters, ${\Delta}H^{\neq}$, ${\Delta}S^{\neq}$ and ${\Delta}G^{\neq}$, are determined for the reactions of EBS and PEB with AN and BA using the kinetic data at three temperatures. Calorimetric transfer enthalpies of initial state, ${\delta}H_t^{0{\rightarrow}x})$(IS), and kinetically derived activation enthalpies, ${\delta}\;{\Delta}H^{\neq}$, in the MeCN-MeOH mixtures are combined to determine the transfer enthalpies of transition state, ${\delta}H_t^{0{\rightarrow}x})$(TS); ${\delta}H_t^{0{\rightarrow}x})$(IS) = ${\delta}{\Delta}H^{\neq}\;+\;{\delta}H_t^{0{\rightarrow}x}$(IS) The preferential solvation of anionic charge in the TS predicts a loose TS with a greater degree of bond cleavage for the reactions of PEB than for EBS, and also for the reactions with BA compared to the reactions with AN.

• Bulletin of the Korean Chemical Society
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• v.5 no.3
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• pp.112-117
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• 1984

The association constants (K) of 3,5,N-trimethyl pyridinium iodide in 95 volume percent ethanol-water mixed solvent were determined by a modified UV and conductance method at $25^{\circ},\;30{\circ},\;40{\circ}\;and\;50{\circ}C$ over the pressure range 1 to 2000 bars. The association process is enhanced with increasing pressure and decreasing temperature. From K values, we obtained the total partial molar volume change (${\Delta}V$) and some thermodynamic parameters. The electrostriction volume (${\Delta}V_{el}$) and intrinsic volume (${\Delta}V_{in}$) were also evaluated. The values of ${\Delta}V,\;{\Delta}V_{el},\;{\Delta}V_{in}$ are negative, negative and positive, respectively, and the absolute values of all these three decrease with increasing pressure and temperature. The ion-pair size (a) were varied 3 to 6 ${\AA}$, with pressure and temperature. The solvation number (n) decreased from 2 to 0.5 with increasing temperature.

• Bulletin of the Korean Chemical Society
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• v.22 no.8
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• pp.877-882
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• 2001

The solvent effects on the relative free energies of Eu3+ to Yb3+ ion mutation in solution have been investigated using a Monte Carlo simulation of statistical perturbation theory (SPT). Our results agree well with available data that were obtained by others. Particularly, the results of water (SPC/E) solvent are almost identical with experimental data. For the present Eu3+ and Yb3+ ions, the relative free energies of solvation vs. Born’s function of bulk solvents decrease with increasing Born’s function of bulk solvents. There is also good agreement between the calculated structural properties in this study and the published works obtained by computer simulation and experimental work.