• 대한기계학회:학술대회논문집
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• 대한기계학회 2004년도 추계학술대회
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• pp.410-415
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• 2004

Molecular dynamics simulations of nanoimprint lithography in which a stamp with patterns is pressed onto amorphous poly-(methylmethacrylate) (PMMA) surface are performed to study the deformation of polymer. Force fields including bond, angle, torsion, inversion, van der Waals and electrostatic potential are used to describe the intermolecular and intramolecular force of PMMA molecules and stamp. Periodic boundary condition is used in horizontal direction and $Nos\acute{e}$-Hoover thermostat is used to control the system temperature. As the simulation results, the adhesion forces between stamp and polymer are calculated and the mechanism of deformation are investigated. The effects of the adhesion force and friction force on the polymer deformation are also studied to analyze the pattern transfer in nanoimprint lithography. The mechanism of polymer deformation is investigated by means of inspecting the indentation process, molecular configurational properties, and molecular configurational energies.

• 통합자연과학논문집
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• 제8권4호
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• pp.250-257
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• 2015

The crystal structure of the potential active 3-(4-ethylphenyl)-3H-chromeno[4,3-c]isoxazole-3a(4H)-carbonitrile ($C_{19}H_{16}N_2O_2$) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the monoclinic space group $P2_1/c$ with unit cell dimension a=6.6869 (8) ${\AA}$, b=15.8326 (19) ${\AA}$ and c= 15.237 (2) ${\AA}$ [${\alpha}=90^{\circ}$, ${\beta}=100.663^{\circ}$ and ${\gamma}=90^{\circ}$]. In the structure chromene, isoxazole and carboxylate are almost coplanar each other. All geometrical parameters revelled that chromene ring of pyran ring adopt sofa conformation. The crystal packing is stabilized by intermolecular C-H...N and C-H...O hydrogen bond interaction.

• 통합자연과학논문집
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• 제8권3호
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• pp.184-191
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• 2015

The crystal structure of the potential active methyl-3-phenyl-3H-chromeno[4,3-c]isoxazole-3a(4H)-carboxylate ($C_{18}H_{15}NO_4$) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the orthorombic space group $P2_12_12_1$ with unit cell dimension $a=9.8320(17){\AA}$, $b=9.9890(18){\AA}$ and $c=15.588(3){\AA}$ [${\alpha}=90^{\circ}$, ${\beta}=90^{\circ}$ and ${\gamma}=90^{\circ}$]. In the structure chromene, isoxazole and carboxylate are almost coplanar each other. All geometrical parameters revelled that chromene ring of pyran ring adopt sofa conformation. The crystal packing is stabilized by intermolecular C-H...O and C-H...N hydrogen bond interaction.

• 대한화학회지
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• 제16권3호
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• pp.135-141
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• 1972

In the past years, a number of theories have been published to elucidate the structure of liquid water. common to most of these theories is that water mainly consist of several different kinds of clusters and also hydrogen bonds in water may be bent to some degree. Recentrly, in a series of paper, Jhon and Eyring successfully explained thermodynamic, dielectric, surface and transport properites of water, assuming that it contains small domains of about 46 molecules. According to the theory, the cluster size does not change with temperature, but the cluster concentration changes. In this paper, the potential function for the hydrogen bond, the dispersion energy and dipole-dipole interaction terms. The calculated results show that the domain of nearly 46 molecules is energetically most probable, and its size is independent of temperature. And also, we evaluated the effect of angel variation of the bent hydrogen bond. In addition, the relaxation energy different for ice and water is also explained by this method.

• Bulletin of the Korean Chemical Society
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• 제35권12호
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• pp.3527-3531
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• 2014

In this paper, we report thermodynamic and transport properties (diffusion coefficient, viscosity, and thermal conductivity) of diatomic gases ($H_2$, $N_2$, $O_2$, and $Cl_2$) at 273.15 K and 1.00 atm by performing molecular dynamics simulations using Lennard-Jones intermolecular potential and modified Green-Kubo formulas. The results of self-diffusion coefficients of diatomic gases obtained from velocity auto-correlation functions by Green-Kubo relation are in good agreement with those obtained from mean square displacements by Einstein relation. While the results for viscosities of diatomic gases obtained from stress auto-correlation functions underestimate the experimental results, those for thermal conductivities obtained from heat flux auto-correlation functions overestimate the experimental data except $H_2$.

• 대한기계학회논문집A
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• 제29권6호
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• pp.852-859
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• 2005

Molecular dynamics simulations of nanoimprint lithography in which a stamp with patterns is pressed onto amorphous poly-(methylmethacrylate) (PMMA) surface are performed to study the deformation of polymer. Force fields including bond, angle, torsion, inversion, van der Waals and electrostatic potential are used to describe the intermolecular and intramolecular force of PMMA molecules and stamp. Periodic boundary condition is used in horizontal direction and Nose-Hoover thermostat is used to control the system temperature. As the simulation results, the adhesion forces between stamp and polymer are calculated and the mechanism of deformation are investigated. The effects of the adhesion and friction forces on the polymer deformation are also studied to analyze the pattern transfer in nanoimprint lithography. The mechanism of polymer deformation is investigated by means of inspecting the indentation process, molecular configurational properties, and molecular configurational energies.

• Bulletin of the Korean Chemical Society
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• 제34권10호
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• pp.2931-2936
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• 2013

This paper presents results for the calculation of transport properties of noble gases (He, Ne, Ar, Kr, and Xe) at 273.15 K and 1.00 atm using equilibrium molecular dynamics (EMD) simulations through a Lennard-Jones (LJ) intermolecular potential. We have utilized the revised Green-Kubo formulas for the stress (SAC) and the heat-flux auto-correlation (HFAC) functions to estimate the viscosities (${\eta}$) and thermal conductivities (${\lambda}$) of noble gases. The original Green-Kubo formula was employed for diffusion coefficients (D). The results for transport properties (D, ${\eta}$, and ${\lambda}$) of noble gases at 273.15 and 1.00 atm obtained from our EMD simulations are in a good agreement with the rigorous results of the kinetic theory and the experimental data. The radial distribution functions, mean square displacements, and velocity auto-correlation functions of noble gases are remarkably different from those of liquid argon at 94.4 K and 1.374 $g/cm^3$.

• 대한기계학회논문집B
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• 제29권1호
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• pp.131-138
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• 2005

Thermo-osmosis of liquids in a microscale channel is investigated by theoretical and simulation study. From the basic set of conservation equations, the temperature and velocity distributions are derived in the function of the given temperatures and pressure gradient. The pressure gradient for a given temperature gradient is then obtained by the molecular simulation. It is shown that the temperature gradient tangential to the surface induces the pressure gradient and thus the flow in the interfacial region between the liquid and channel surface. The thermo-osmotic flow is proportional to the applied temperature gradient, and the factor of proportionality depends on temperature and intermolecular potential. The origin and characteristics of the phenomenon are discussed in molecular details.

• Nuclear Engineering and Technology
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• 제54권8호
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• pp.2783-2791
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• 2022

Molecular dynamics simulations were performed to predict the behavior of graphite atoms under neutron irradiation using large-scale atomic/molecular massively parallel simulator (LAMMPS) package with adaptive intermolecular reactive empirical bond order (AIREBOM) potential. Defect structures of graphite were compared with results from previous studies by means of density functional theory (DFT) calculations. The quantitative relation between primary knock-on atom (PKA) energy and irradiation damage on graphite was calculated. and the effect of PKA direction on the amount of defects is estimated by counting displaced atoms. Defects are classified into four groups: structural defects, energy defects, vacancies, and near-defect structures, where a structural defect is further subdivided into six types by decision tree method which is one of the supervised machine learning techniques.

• Mass Spectrometry Letters
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• 제13권3호
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• pp.49-57
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• 2022

During electrospray ionization mass spectrometry (ESI-MS) analysis of proteins, the addition of supercharging agents allows for adjusting the maximal charge state, affecting the charge state distribution, and increases the number of ions reaching the detector thus, improving signal detection. We postulate that in di-substituted arene isomers, molecules with higher polarizability values should generate greater interactions and hence elicit higher signal intensities. Polarizability is an electronic parameter which has been demonstrated to predict many chemical interactions. Many properties can be predicted based on charge polarization. Molecular polarizability is a vital descriptor for explaining intermolecular interactions. We employed DFT (density functional/Hartree-Fock hybrid model, B3LYP)-derived descriptors and computed molecular polarizability for ten disubstituted arene reagents, each set made up of three (ortho, meta, para) isomers, with reported use as supercharging reagents during ESI experiments. The atomic electronic inputs were ionization potential (IP), electron affinity (EA), electronegativity (𝛘), hardness (η), chemical potential (µ), and dipole moment (D). We determined that the para isomers showed the highest polarizability values in nine of the ten sets. There was no difference between the ortho and meta isomers. Polarizability also increased with increasing complexity of the substituents on the benzene ring. Polarizability correlated positively with IP, EA, 𝛘, η, and D but correlated negatively with chemical potential. This DFT study predicts that the para isomers of di-substituted arene isomers should elicit the strongest ESI responses. An experimental comparison of the three isomers, especially of larger supercharging molecules, could be carried out to establish this premise.