• Macromolecular Research
• /
• 제10권6호
• /
• pp.297-303
• /
• 2002

We have investigated the microstructural properties of a weakly charged polyelectrolyte modeled with both Hookean spring and Debye-Huckel potential, by employing a novel hybrid scheme of molecular dynamics (MD) and Monte Carlo (MC) simulations. Although the off-lattice pivot step facilitates the earlier computations stage, it gives rise to oscillations and hinders the stable equilibrium state. In order to overcome this problem, we adopt the MC off-lattice pivot step in early stage only, and then switch the computation to a pure MD step. The result shows that the computational speed-up compared to the previous method is entirely above 10 to 50, without loss of the accuracy. We examined the conformations of polyelectrolyte in solvents in terms of the end-to-end distance, radius of gyration, and structure factor with variations of the screening effects of solvent and the monomer charges. The emphasis can favorably be given on the elongation behavior of a polyelectrolyte chain, with observing the simultaneous snapshots.

• Nuclear Engineering and Technology
• /
• 제51권3호
• /
• pp.769-775
• /
• 2019

The tensile strength of irradiated 3C-SiC, SiC with artificial point defects, SiC with symmetric tilt grain boundaries (GBs), irradiated SiC with GBs are investigated using molecular dynamics simulations at 300 K. For an irradiated SiC sample, the tensile strength decreases with the increase of irradiation dose. The Young's modulus decreases with the increase of irradiation dose which agrees well with experiment and simulation data. For artificial point defects, the designed point defects dramatically decrease the tensile strength of SiC at low concentration. Among the point defects studied in this work, the vacancies drop the strength the most seriously. SiC symmetric tilt GBs decrease the tensile strength of pure SiC. Under irradiated condition, the tensile strengths of all SiC samples with grain boundaries decrease and converge to certain value because the structures become amorphous and the grain boundaries disappear after high dose irradiation.

• Journal of the Korean Society of Manufacturing Process Engineers
• /
• 제17권5호
• /
• pp.111-116
• /
• 2018

Thermal fusion bonding is a method to enclose open microchannels fabricated on polymer chips for use in lab-on-a-chip (LOC) devices. Polymethyl methacrylate (PMMA) is utilized in various biomedical-microelectromechanical systems (bio-MEMS) applications, such as medical diagnostic kits, biosensors, and drug delivery systems. These applications utilize PMMAs biochemical compatibility, optical transparency, and mold characteristics. In this paper, we elucidate both the conformational entanglement of PMMA molecules at the contact interfacial regime, and the qualitative nature of the thermal fusion bonding phenomena through systematic molecular dynamics simulations.

• The Bulletin of The Korean Astronomical Society
• /
• 제44권1호
• /
• pp.77.2-77.2
• /
• 2019

NGC 4522 is one of the best-known examples among the Virgo galaxies undergoing active ram pressure stripping. There have been a number of detailed observational and theoretical studies on this galaxy to constrain its stripping and star formation history. However, the impact of ram pressure on the multi-phased ISM, in particular molecular gas which plays an important role in star formation, is still not fully understood. NGC 4522, as a system where the extra-planar molecular gas is identified, is an ideal case to probe in depth how ram pressure affects molecular gas properties. Aiming to get more theoretical insights on the detailed stripping process of multi-phased ISM and its consequences, we have conducted simulations using the TIGRESS which could reproduce the realistic ISM under comparable conditions as NGC 4522. In this work, we compare the fraction of gas mass to stellar mass, star formation rates and gas depletion time scales of NGC 4522 with those measured from the simulations, not only inside the disk but also in the extra-planar space.

• The Bulletin of The Korean Astronomical Society
• /
• 제43권2호
• /
• pp.54.1-54.1
• /
• 2018

Recent observational studies suggest that the environmental effects can shape the evolution of galaxies in clusters. In an attempt to better understand this process, we perform idealized radiation-hydrodynamic simulations of RAM pressure stripping on star-forming galaxies using RAMSES-RT. We find that extended HI disks are easily stripped by moderate ICM winds, while there is no significant decrease in the total mass of molecular gas. RAM pressure tends to compress the molecular gas, leading to enhanced star formation especially when the gaseous disk is hit by edge-on winds. On the other hand, strong ICM winds that are expected to operate at the centre of clusters strip both HI and molecular gas from the galaxy. Interestingly, we find that the strong ICM winds can induce the formation of relatively dense (~1H/cc) HI gas clouds at a distance from the disk.

• Bulletin of the Korean Chemical Society
• /
• 제12권3호
• /
• pp.315-322
• /
• 1991

In a recent $paper^1$ we reported equilibrium (EMD) and non-equilibrium (NEMD) molecular dynamics simulations of liquid argon using the Green-Kubo relations and NEMD algorithms to calculate the thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity. The overall agreement with experimental data is quite good. In this paper the same technique is applied to calculate the thermal transport coefficients of liquid water at 298.15 K and 1 atm using TIP4P model for the interaction between water molecules. The EMD results show difficulty to apply the Green-Kubo relations since the time-correlation functions of liquid water are oscillating and not decaying rapidly enough except the velocity auto-correlation function. The NEMD results are found to be within approximately ${\pm}$30-40% error bars, which makes it possible to apply the NEMD technique to other molecular liquids.

• Journal of the Korean Physical Society
• /
• 제73권10호
• /
• pp.1541-1545
• /
• 2018

We study lattice thermal conductivity of $Sb_2Te_3$ using molecular dynamics simulations. The interatomic potentials are fitted to reproduce total energy and elastic constants, and phonon properties calculated using the potentials are in reasonable agreement with first-principles calculations and experimental data. Our calculated lattice thermal conductivities of $Sb_2Te_3$ decrease with temperature from 150 K to 500 K. The in-plane lattice thermal conductivity of $Sb_2Te_3$ is higher than cross-plane lattice thermal conductivity of $Sb_2Te_3$, as in the case of $Bi_2Te_3$, which is consistent with the anisotropy of the elastic constants.

• Proceedings of the Korean Vacuum Society Conference
• /
• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
• /
• pp.184.2-184.2
• /
• 2014

Recent advances in the synthesis and characterization of nanoscale objects provided us with the atomistic understanding of charge transport through single molecular junctions. The representative examples are the mechanically controlled break junction technique and STM or conducting AFM junction techniques. Theoretical studies have been reported on the dependence of electronic charge transport on the geometry of molecule-electrode contacts, the critical element toward the realization of molecular electronics. In this report, we will clarify the puzzling discrepancies between theoretical predictions and experiments.

• Bulletin of the Korean Chemical Society
• /
• 제15권10호
• /
• pp.852-856
• /
• 1994

A series of aliphatic hydrocarbons, methane to hexane in the liquid state, are modeled with the molecular mechanical potential parameters treating all hydrogen degrees of freedom explicitly. Thermodynamic properties (heat capacities and heats of vaporization) are calculated from relatively short (20ps) molecular dynamics trajectories. The liquid state structures are also examined through various radial distribution functions. Molecular dynamics simulations reproduce experimentally measured properties within a few percent errors, thus indicate that the present set of all-hydrogen parameters is suitable for simulating macromolecular systems in bulk.

• Journal of the Mineralogical Society of Korea
• /
• 제30권4호
• /
• pp.161-172
• /
• 2017

Clay minerals play a major role in the geochemical cycles of metals in the Critical Zone, the Earth surface-layer ranging from the groundwater bottom to the tree tops. Atomistic scale research of the very fine particles can help understand the fundamental mechanisms of the important geochemical processes and possibly apply to development of hybrid nanomaterials. Molecular dynamics (MD) simulations can provide atomistic level insights into the crystal structures of clay minerals and the chemical reactivity. Classical MD simulations use a force field which is a parameter set of interatomic pair potentials. The ClayFF force field has been widely used in the MD simulations of dioctahedral clay minerals as the force field was developed mainly based on dioctahedral phyllosilicates. The ClayFF is often used also for trioctahedral mineral simulations, but disagreement exits in selection of the interatomic potential parameters, particularly for Mg atom-types of the octahedral sheet. In this study, MD simulations were performed for trioctahedral clay minerals such as brucite, lizardite, and talc, to test how the two different Mg atom types (i.e., 'mgo' or 'mgh') affect the simulation results. The structural parameters such as lattice parameters and interatomic distances were relatively insensitive to the choice of the parameter, but the vibrational power spectra of hydroxyls were more sensitive to the choice of the parameter particularly for lizardite.