• Multiscale and Multiphysics Mechanics
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• v.1 no.4
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• pp.327-340
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• 2016

Poly(${\epsilon}$-caprolactone) (PCL) diol, with good biodegradation and biocompatibility, is one of the widely used soft segments (SSs) in composing bio-polyester-urethanes (Bio-PUs), which show great potential in both biomedical and tissue engineering applications. Properties of Bio-PUs are tunable by combining SS monomers with different molecular weights, structures, modifications, and ratio of components. Although numbers of research have reported many Bio-PUs properties, few studies have been done at the molecular scale. In this study, we use molecular dynamic (MD) simulation to construct atomistic models for two commonly used PCL diol SSs with different molecular weights 1247.58 Da and 1932.42 Da. We compare the simulation results by using two widely used classical force fields for organic molecules: Consistent Valence Force Field (CVFF) and CHARMM General Force Field (CGenFF), and discuss the validity and accuracy. Melt density, volume, polymer conformations, transition temperature, and mechanical properties of PCL diols are calculated and compared with experiments. Our results show that both force fields provide accurate predictions on the properties of PCL diol system at the molecular scale and could help the design of future Bio-PUs.

• Journal of the Korea Society of Computer and Information
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• v.10 no.4 s.36
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• pp.165-171
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• 2005

High speed computer, large scale storage device and high speed computer network are computing infrastructure which we can easily access to in these days. However, many computer simulations in natural or applied science such as molecular simulation require more computing power as well as larger scale of storage. Grid computing which is a next generation of distributed computing environment, is one of solution for the new requirements. Even though many researches have been going on Grid computing, those are oriented to communication interface and protocols, and middleware like globus tool kits[2, 3]. Therefore research on application level platform or application itself is yet premature and it makes real users be difficult to utilize Grid system for their research. In this paper, we suggest a new user environment and an abstract job model for simulation experiments on MGrid(Molecular Simulation Grid). It will make users be able to utilize Grid resources efficiently and reliably.

• Bulletin of the Korean Chemical Society
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• v.34 no.1
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• pp.299-302
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• 2013

• Membrane Journal
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• v.27 no.4
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• pp.358-366
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• 2017

The most important factor in the performances of polymer electrolyte membranes for fuel cells is how fast hydrogen ions can be transported along the water channel formed inside the electrolyte membrane. Since the morphology of the water channel and the diffusivity of the protons are very important factors for the proton transport behavior, various molecular dynamics simulation studies are being carried out to clarify this. The force-field is an important variable parameterizing the movement and interaction of each atom in molecular dynamics simulation. In this study, proton diffusivities of the 3D models of polymer electrolyte membranes were calculated in order to analyze the effects of various types of force-fields on the molecular simulation. It has been found that the charge value determining the non-bonding interaction plays a very important role in the formation of the water channel morphology, and the COMPASS force-field can calculate the accurate proton diffusion behavior. Accordingly, for molecular dynamics simulation of polymer electrolyte membranes, the proper selection of the force-field is very important due to its great effect on the proton diffusion as well as the final molecular structure.

• Journal of the Korean Ceramic Society
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• v.44 no.3 s.298
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• pp.175-181
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• 2007

Molecular dynamics simulation (MD) of $(62-x)CaO{\cdot}38Al_{2}O_{3}{\cdot}xBaO$ glasses has been carried out using empirical potentials with the covalent term. The simulations closely reproduce the total neutron correlation functions of glass with 5 mol% BaO and physical properties of these glasses such as elastic constants. For these glasses, aluminum is tetrahedrally coordinated by oxygen, but there is a part of five-fold and six-fold coordination of aluminum. There are no major changes to the mid-range structure of glass, as barium is substituted for calcium. To predict the barium coordination number, we have used the bond valence (BV) theory and also compared the results of simulation with Bond valence. The coordination number for oxygen around barium atoms is close to 8 and the average distance of barium and oxygen is nearly 2.80 A. The viscosity of these glasses increases with the content of barium oxide substituted for calcium oxide.

• Journal of the Korean Vacuum Society
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• v.19 no.2
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• pp.121-127
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• 2010

Neutral gas in a Hall-effect thruster in a small satellite is simulated using a molecular dynamics code. Investigated are neutral density, pressure, axial average velocity, and temperature for the variation of diffusive reflection ratio, initial gas temperature, and channel length. Expected through this research are improving of discharge simulation through the neutral simulation and understanding of real system.

• Tribology and Lubricants
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• v.37 no.2
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• pp.77-80
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• 2021

In this study, we investigated the effect of the spring constant on frictional behavior at a nanoscale through molecular dynamics simulation. A small cube-shaped tip was modeled and placed on a flat substrate. We did not apply the normal force to the tip but applied adhesive force between the tip and the substrate. The tip was horizontally pulled by a virtual spring to generate relative motion against the substrate. The controlled spring constant of the virtual spring ranged from 0.3 to 70 N/m to reveal its effect on frictional behavior. During the sliding simulation, we monitored the frictional force and the position of the tip. As the spring constant decreased from 70 to 0.3 N/m, the frictional force increased from 0.1 to 0.25 nN. A logarithmic relationship between the frictional force and spring constant was established. The stick-slip instability and potential energy slope increased with a decreasing spring constant. Based on the results, an increase in the spring constant reduces the probability of trapping in the local minima on the potential energy surface. Thus, the energy loss of escaping the potential well is minimized as the spring constant increases.

• Tribology and Lubricants
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• v.37 no.5
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• pp.195-202
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• 2021

This paper presents a numerical analysis of the lubrication characteristics of condensed water molecules on a solid surface by conducting molecular dynamics simulations. We examine two models consisting of a simple hexahedral substrate with and without water molecules to reveal the lubrication mechanism of mono-layered water molecules. We perform a sliding simulation by contacting and translating a single asperity on the substrate under various normal loads. During the simulation, we measure the friction coefficient and atomic stress. When water molecules were interleaved between solid surfaces, atomic stress exerted on individual atom and friction coefficient were smaller than those of model without water molecule. Particularly, at a low load, the efficacy of water molecules in the reduction of atomic stress and friction is remarkable. Conversely, at high loads, water molecules rarely lubricate solid surfaces and fail to effectively distribute the contact stress. We found a critical condition in which the lubrication regime changes and beyond the condition, significant plastic deformation was created. Consequently, we deduce that water molecules can distribute and reduce contact stress within a certain condition. The reduced contact stress prevents plastic deformation of the substrate and thus diminishes the mechanical interlocking between the asperity and the substrate.

• Current Applied Physics
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• v.18 no.11
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• pp.1313-1319
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• 2018

The coil-to-globule behavior of poly{${\gamma}$-2-[2-(2methoxyethoxy)ethoxy]ethoxy-3-caprolactone} (PMEEECL) as a ${\gamma}$-substituted poly (${\varepsilon}$-caprolactone) was investigated via atomistic molecular dynamics (MD) simulation. For this purpose, radius of gyration, end-to-end distance and radial distribution function of the chain in the presence of water were calculated. Consequently, the lower critical solution temperature (LCST) of PMEEECL chain at which the coil-to-globule transition takes place, was determined in each calculated parameter curve. The simulation results indicated that the LCST of PMEEECL was occurred at close to 320 K, which is in a good agreement with previous experimental results. Additionally, the appearance of sudden change in both Flory-Huggins interaction parameter (${\chi}$) and interaction energy between the PMEEECL chain and water molecules at about 320 K confirmed the calculated LCST result. The radial distribution function (RDF) results showed that the affinity of the PMEEECL side chain to water molecules is lower than its backbone.

• Tribology and Lubricants
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• v.39 no.6
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• pp.273-277
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• 2023

This paper presents a molecular dynamics simulation-based numerical investigation of the influence of surface energy on water lubrication. Models composed of a crystalline substrate, half cylindrical tip, and cluster of water molecules are prepared for a tribological-characteristic evaluation. To determine the effect of surface energy on lubrication, the surface energy between the substrate and water molecules as well as that between the tip and water molecules are controlled by changing the interatomic potential parameters. Simulations are conducted to investigate the indentation and sliding processes. Three different normal forces are applied to the system by controlling the indentation depth to examine the influence of normal force on the lubrication of the system. The simulation results reveal that the solid surface's surface energy and normal force significantly affect the behavior of the water molecules and lubrication characteristics. The lubrication characteristics of the water molecules deteriorate with the increasing magnitude of the normal force. At a low surface energy, the water molecules are readily squeezed out of the interface under a load, thus increasing the frictional force. Contrarily, a moderate surface energy prevents expulsion of the water molecules due to squeezing, resulting in a low frictional force. At a high surface energy, although squeezing of the water molecules is restricted, similar to the case of moderate surface energy, dragging occurs at the soil surface-water molecule interface, and the frictional force increases.