• 한국응용과학기술학회지
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• 제27권4호
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• pp.452-460
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• 2010

Any theory of liquid should account for interactions between molecules, since molecules in a liquid are close to each other. For this matter statistical-mechanical methodology has been used and various models have been proposed on the basis of this methodology. Among them Kirkwood-Buff solution theory has attracted a lot of interest, because it is regarded as being the most powerful. In this article Kirkwood-Buff solution theory is revisited and its key equations are derived. On the way to these equations, the concepts of pair correlation function, radial distribution function, Kirkwood-Buff integration are explained and implemented. Since complexity of statical mechanics involved in this theory, the equations are applied to one-component systems and the results are compared to those obtained by classical thermodynamics. This may be a simple way for Kirkwood-Buff solution theory to be examined for its validity.

• 한국기계가공학회지
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• 제18권5호
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• pp.60-65
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• 2019

Since nanofluids (NFs), which are a mixture of a small amount of nanoparticles and a bulk liquid solvent, were first proposed by Stephen Choi at the Argonne National Lab in 1995, they have been considered for use in many technical studies of power cooling systems and their practical application due to their high thermal conductivity and heat transfer coefficients compared to conventional coolants. Although nanofluids are a well-known form of engineering fluid that show great promise for use in future cooling systems, their underlying physics as demonstrated in experiments remain unclear. One proven method of determining the heat transfer performance of nanofluids is measuring the concentration of nanoparticles in a mixture. However, it is experimentally inefficient to build testbeds to systematically observe particle distributions on a nanoscale. In this paper, we demonstrate the distribution of nanoparticles under a temperature gradient in a solution using molecular dynamics simulations. First, temperature profiles based on substrate temperature are introduced. Following this, the radial pair distribution functions of pairs of nanoparticles, solvents, and substrates are calculated. Finally, the distribution of nanoparticles in different heating regions is determined.

• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.347-358
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• 2014

본 논문에서는 양자 역학적 분자 동역학(Quantum Mechanical/Molecular Mechanical-Molecular Dynamics, QM/MM-MD)을 통해 수용액에 녹아 있는 Potassium Thiocyanate의 dynamics를 연구했다. Umbrella sampling technique을 활용하여 association/dissociation에 해당하는 Free energy surface를 구했다. 두 개의 Free energy minimum이 녹아 있는 두 이온의 center of mass 사이의 거리가 $4{\AA}$일 때와 $5{\sim}6{\AA}$ 부근일 때 나타났으며 $4{\AA}$일 때 더 안정 했다. 본 논문에서는 $4{\AA}$일 때를 Contact Ion Pair(CIP) $6{\AA}$일 때를 Dissociation Ion Pair(DlP)라고 칭했다. 이 minimum들이 무엇인 지를 밝혀 내기 위해 추가 연구를 수행하였다. Free energy 상에서 가장 안정 할 때(CIP) solute인 Potassium thiocyanate의 구조를 살펴 봤더니 Potassium ion은 Thiocyanate ion의 Sulfur보다 Nitrogen side를 선호하였다. 그 원인을 알아보기 위해 salvation shell의 구조를 Radial distribution function을 통해 살펴 봤더니 물 분자가 Nitrogen보다 Sulfur와 더 강한 상호작용을 하고 있었다. 그로 인해 Potassium ion이 Nitrogen을 선호한단 결과가 나온 것이다. 한편, 두 번째 minimum은 물 분자가 Potassium 이온과 Thiocyanate 이온 사이에 flexible하게 bridging을 하는 구조였다. 또한 단순 양자 계산을 통해서도 비슷한 구조를 얻을 수 있었다. 그러나 QM 계산은 0K에서 수행하는 것이기 때문에 엔트로피 효과가 없는 계산이지만 본 연구는 온도 300K로 실제 용매와 가깝게 수행함으로써 고정되어 있는 구조가 아니라 엔트로피와 엔탈피가 균형적으로 존재하는 실제 용액 속에서의 구조를 처음으로 보여주는 것이다.

• 한국기계가공학회지
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• 제17권5호
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• pp.111-116
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• 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.

• 한국기계가공학회지
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• 제17권5호
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• pp.117-122
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• 2018

3D printing technology and its applications have grown rapidly in academia and industry. We consider a 3D printing system designed for the selective laser sintering (SLS) method, which is one of the powder bed fusion (PBF) techniques to build up the final product by layering sintered powder slices. Thermal distortion of printing products is a critical challenge in 3D printing. This study investigates temperature-dependent conformational behaviors of 3D printed samples of sintered poly-ether-ether-ketone (PEEK) powders using molecular dynamics simulations. The wear and chemical resistance properties of PEEK are understood, as it is a well-known biocompatible material used for implants. However, studies on physical phenomena at nanoscale in PEEK are rarely published in public. We simulate dissipative particle dynamics to elucidate how a cavity regime forms in PEEK at different system temperatures. We demonstrate how PEEK structures deform subject to the system temperature distribution.