• Tribology and Lubricants
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• v.39 no.5
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• pp.216-219
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• 2023

This study employs molecular dynamics simulations to investigate the material behavior of workpieces in waterjet machining processes. To gain fundamental insights into waterjet machining, simulations were conducted using pure water, excluding abrasive particles. The simulation model comprised thousands of water molecules interacting with a single crystal metal workpiece. Water molecule clusters were imparted with various velocities to initiate collisions with the metal workpiece. The material behavior of the metal surface was analyzed with respect to the applied velocity conditions, considering the intricate interplay between water molecules and the workpiece at the atomic scale. The results demonstrated that the machining of the metal workpiece occurred only when water molecules were endowed with velocities above a certain threshold. In cases where energy was insufficient, the metal workpiece exhibited a slight increase in surface roughness due to mild plastic deformation, without undergoing substantial material removal. When machining occurred, the ejection of material revealed a 3-fold symmetric pattern, confirming that material removal in waterjet machining of the metal workpiece is primarily driven by plastic deformation-induced material ejection. This research provides crucial insights into the mechanisms underlying waterjet machining and enhances our understanding of material behavior during the process. The findings can be valuable in optimizing waterjet machining techniques.

• Bulletin of the Korean Chemical Society
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• v.24 no.9
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• pp.1293-1302
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• 2003

Rate constants at various temperatures and activation parameters are reported for solvolyses of acyl chlorides (RCOCl), with R = Me, Et, i-Pr, t-Bu, cyclopentylmethyl, benzyl, thiophenylmethyl, 2-phenylethyl, diphenylmethyl, and phenylthiomethyl in 100% ethanol, 100% 2,2,2-trifluoroethanol (TFE), 80% v/v ethanol/ water and 97% w/w TFE/water. Additional rate constants for solvolyses with R = Me, t-Bu, and $PhCH_2$ are reported for TFE/water and TFE/ethanol mixtures, and for solvolyses with R = t-Bu, and PhCH2 are reported for 1,1,1,3,3,3-hexafluoropropan-2-ol/water mixtures, as well as selected kinetic solvent isotope effects (MeOH/MeOD and TFE). Taft plots show that electron withdrawing groups (EWG) decrease reactivity significantly in TFE, but increase reactivity slightly in ethanol. Correlation of solvent effects using the extended Grunwald-Winstein (GW) equation shows an increasing sensitivity to solvent nucleophilicity for EWG. The effect of solvent stoichiometry in assumed third order reactions is evaluated for TFE/ethanol mixtures, which do not fit well in GW plots for R = Me, and t-Bu, and it is proposed that one molecule of TFE may have a specific role as electrophile; in contrast, reactions of substrates containing an EWG can be explained by third order reactions in which one molecule of solvent (ethanol or TFE) acts as a nucleophile, and a molecule of ethanol acts as a general base catalyst. Isokinetic relationships are also investigated.

• Proceedings of the Polymer Society of Korea Conference
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• 2006.10a
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• pp.249-249
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• 2006

We have prepared an amphiphilic wedge-coil molecule consisting of a hydrophobic wedge-like segment and a hydrophilic poly(ethylene oxide) (PEO) segment. The wedge-coil block molecule self-assembles into cylindrical nanofibers in both polar as well as nonpolar solvents. Remarkably, the resulting nanofibers, as solvent polarity change from water to n-hexane, change from highly flexible coil-like to stiff rod-like characteristics. This dynamic switching in the stiffness of the nanofibers in response to solvent polarity is attributed to the structural inversion of cylindrical core from bulky dendritic segments with amorphous nature to crystallizable linear PEO segments.

• Archives of Pharmacal Research
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• v.13 no.2
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• pp.166-173
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• 1990

The structure of the anti-inflammatory agent, naproxen sodium was determined by single crystal X-ray diffraction analysis. Crystal of the compound, which was recrystallized from methanol solution, is nomoclinic, space group $P2_1$ with a = 21. 177(6), b = 5.785(2), c = 5.443(2) $\AA, \beta$ = 91.41(3)$\{\circ}$ and Z = 2. The calculated density is 1.346; the observed value is nements based on 1093 reflections ($F\geq3\sigma$(F)) gave the final R value of 0.043. There are of one water per one compound molecule in the crystal. The carboxyl group of the molecule is nearly perpendicular to the naphthalene ring. The molecules are arranged along with the screw axis, and stabilized by five 0...Na type interactions. The molecule retains nearly same dimensions and similar conformation compared to its parent compound, naproxen, except for the torsion angles around C(5)-C(11) bond.

• Bulletin of the Korean Chemical Society
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• v.35 no.6
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• pp.1732-1736
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• 2014

Red fluorescent organic nanopaticles (FONs) based on a diarylacrylonitrile derivative conjugated molecule were facilely prepared by surfactant modification. Such red FONs showed excellent water solubility and biocompatibility, making them promising for cell imaging applications.

• Bulletin of the Korean Chemical Society
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• v.17 no.8
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• pp.700-706
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• 1996

We present the results of molecular dynamics simulations of monolayers of long-chain alkyl thiol [S(CH2)15CH3] molecules on an air-solid interface using the extended collapsed atom model for the chain-molecule and a gold surface for the solid surface. Several molecular dynamics simulations have been performed on monolayers with areas per molecule ranging from 18.30 to 32.10 Å2/molecule. It is found that there exist three possible transitions: a continuous transition characterized by a change in molecular configuration without change in lattice structure, a sudden transition characterized by the distinct lattice defects and perfect islands, and a third transition characterized by the appearance of a random, liquid-like state. The analysis of probability distributions of the segments shows that the structure of the chain-molecules at the air-solid interface is completely different from that at the air-water interface in the view of the degree of overlap of the probability distributions of the neighbor segments. The calculated diffusion coefficients of the chain-molecules on the monolayers seem to be not directly related to any one of the three transitions. However, the large diffusion of the molecules enhanced by the increment of the area per molecule may induce the second transition.

• Archives of Pharmacal Research
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• v.16 no.2
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• pp.134-139
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• 1993

The molecular structure of acemetacin, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid carboxymethyl ester, was determined by single cystal X-ray diffraction analysis. The compound was recrystallized from a mixture of acetone and water in triclinic, space group P1, with a=7.796(1), b=10.245(2), c=13.542(3)$\AA,\;\alpha=97.35(1),\;\beta=96.34(1),\;\gamma=107.06(1)^\circ$, and Z=2. The calculated density is 1.422; the observed value is $1.42\;g/cm^3$. The structure was solved by the direct method and refined by full matrix least-squares procedure to the final R value of 0,037 for 2960 independent reflections. There are water molecules, which are thought to be co-crystallized during the evaporation procedure, with the ratio of one water per compound molecule in the crystal. The conformation of the compound is found to be very similar to that of indomethacin. The molecules are stabilized by three O-H.....O type intermolecular hydrogen bonds between the oxygen of water molecule and those of the compound.

• Tribology and Lubricants
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• v.38 no.5
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• pp.199-204
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• 2022

This paper presents a numerical investigation of the influence of water molecule thickness on frictional behavior at the nanoscale using molecular dynamics simulation. Three different models, comprising water thin films of various thicknesses, were built, and indentation and sliding simulations were performed using the models. Various normal loads were applied by indenting the Si tip on the water film for the sliding simulation to evaluate the interplay between the water thin film thickness and the normal load. The results of the simulations showed that the friction force generally increased with respect to the normal load and thickness of the water thin film. The friction coefficient varied with respect to the normal load and the water film thickness. The friction coefficient was the smallest under a moderate normal force and increased with decreasing or increasing normal loads. As the water film became thicker, the contact area between the tip and water film became larger. Under well-lubricated conditions, the friction force was proportional to the contact area regardless of the water film thickness. As the normal force increased above a critical condition, the water molecules beneath the Si tip spread out; thus, the film could not provide lubrication. Consequently, the substrate was permanently deformed by direct contact with the Si tip, while the friction force and friction coefficient significantly increased. The results suggest that a thin water film can effectively reduce friction under relatively low normal load and contact pressure conditions. In addition, the contact area between the contacting surfaces dominates the friction force.

• Bulletin of the Korean Chemical Society
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• v.3 no.2
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• pp.50-55
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• 1982

A study of small water clusters composed of two to seven molecules has been performed by using the revised empirical potential function for conformational analysis (REPFCA). Various structures of clusters have been investigated and the relative probability of cluster per molecule is discussed. In general, cyclic structures of water clusters are more favorable than open structures. It is found that cyclic pentamer is the most favorable unit structure in the water cluster.

• Journal of the Mineralogical Society of Korea
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• v.32 no.3
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• pp.201-211
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• 2019

The particle size and crystallinity of fault gouge generally decreases with slip. Phyllosilicates including talc are known to be present in fault gouge and play an important role in fault weakening. In particular, the coefficient of friction varies depending on the presence of a water molecule on the surface of mineral. The purpose of this study is to investigate the effect of talc on fault weakening by changing the water content and dehydration behavior of talc before and after grinding, which systematically varied particle size and crystallinity using high energy ball mill. Infrared spectroscopy and thermal analysis show that the as-received talc is hydrophobic before grinding and the water molecule is rarely present. After grinding up to 720 minutes, the particle size decreased to around 100 ~300 nm, and in talc, where amorphization proceeded, the water content increased by about 8 wt.% and water molecule would be attached on the surface of talc. As a result, the amount of vaporized water by heating increased after grinding. The dihydroxylation temperature also decreased by ${\sim}750^{\circ}C$ after 720 minutes of grinding at ${\sim}950^{\circ}C$ before grinding due to the decrease of particle size and crystallinity. These results indicate that the hydrophobicity of talc is changed to hydrophilic by grinding, and water molecules attached on the surface, which is thought to lower the coefficient of friction of phyllosilicates. The repeated slip throughout the seismic cycle would consistently lower the coefficient of friction of talc present in fault gouge, which could provide the clue to the weakening of matured fault.