• Multiscale and Multiphysics Mechanics
• /
• 제1권4호
• /
• pp.327-340
• /
• 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.

• 한국컴퓨터정보학회논문지
• /
• 제10권4호
• /
• pp.165-171
• /
• 2005

고속의 컴퓨터, 대용량 저장장치, 초고속 네트워크는 현재 우리가 쉽게 접근할 수 있는 컴퓨팅 인프라이다. 하지만 분자 시뮬레이션과 같은 자연과학 및 응용과학 분야에의 시뮬레이션에서는 여전히 더 많은 컴퓨팅 파워, 더 커다란 저장장치를 필요로 한다. 이러한 요구는 그리드 컴퓨팅(1)이라는 차세대 분산 컴퓨팅 환경을 우리에게 제시하였다. 하지만 현재까지 제안된 그리드 컴퓨팅 기술은 통신 인터페이스와 프로토콜 등의 글로버스 툴킷(2, 3)과 같은 미들웨어 수준에 대한 연구만이 중심이 되고 있다. 이러한 환경은 응용 플랫폼에 대한 연구의 부족과 어플리케이션의 부족을 가져왔으며, 그 결과 사용자는 그리드 컴퓨팅 기술에 대한 이용을 미비하게 만들었다. 따라서 본 연구에서는 분자 시뮬레이션 그리드 (MGrid: Molecular Simulation Grid System) 에서 적용을 목적으로 고효율(High Throughput)의 시뮬레이션 실험을 위한 사용자 환경(User Environment)을 정의하고, 사용자에게 친근한 추상화된 작업 모델을 제안함으로써 보다 효율적이고 안정적인 그리드 자원 이용을 가능하게 한다.(4, 5)

• 멤브레인
• /
• 제27권4호
• /
• pp.358-366
• /
• 2017

연료전지용 전해질막의 성능에 있어서 가장 중요한 요소는 수소이온이 전해질막 내부에 형성된 수화채널을 따라서 얼마나 빨리 전달될 수 있느냐이다. 여기에는 수화채널의 모폴로지 및 수소이온의 확산도 등이 매우 중요한 요소가 되는데, 이를 규명하기 위하여 다양한 분자동역학 전산모사 연구가 진행되고 있다. 분자동역학 계산에 있어서 각 원자의 움직임 및 상호작용을 미리 변수화 시켜 놓은 force-field는 필수 요소 중 하나로서, 본 연구에서는 이러한 force-field의 종류가 전해질막 전산모사에 미치는 영향을 분석하기 위하여, 다양한 force-field를 이용하여 연료전지용 전해질막의 수소이온 확산도를 계산하였다. 이 과정에서 non-bonding interaction을 결정하는 전하 값이 수화채널 모폴로지 형성에 매우 중요한 역할을 한다는 것이 밝혀졌으며, COMPASS force-field가 가장 정확한 수소이온 확산도 값을 얻음으로써 연료전지용 전해질막의 전산모사에 있어서 가장 적절한 force-field일 것으로 판단된다. 이러한 force-field의 적절한 선정은 최종 분자 구조 뿐만 아니라 수소이온 확산도에도 큰 영향을 주는 것을 알 수 있었으며, 연료전지용 전해질막 전산모사 수행 시에는 이러한 부분을 충분히 감안하여 force-field를 선택하여야 할 것이다.

• Bulletin of the Korean Chemical Society
• /
• 제34권1호
• /
• pp.299-302
• /
• 2013

• 한국세라믹학회지
• /
• 제44권3호
• /
• pp.175-181
• /
• 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.

• 한국진공학회지
• /
• 제19권2호
• /
• pp.121-127
• /
• 2010

소형위성의 추력시스템으로 사용되어지는 홀 추력기의 중성 기체 시뮬레이션을 수행하였다. 홀 추력기의 채널 내부에서의 난반사효과 및 초기 가스의 온도, 그리고 채널의 길이 등을 변수로 하여 계산되어진 밀도, 압력, 속도, 온도를 분석 하였다. 시뮬레이션에서 얻어진 결과를 통해 홀 추력기의 방전 시뮬레이션의 정확성을 높이는 동시에 실제 시스템의 이해에 기여할 것으로 예상되어 진다.

• Tribology and Lubricants
• /
• 제37권2호
• /
• pp.77-80
• /
• 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
• /
• 제37권5호
• /
• pp.195-202
• /
• 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
• /
• 제18권11호
• /
• pp.1313-1319
• /
• 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
• /
• 제39권6호
• /
• pp.273-277
• /
• 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.