• 한국윤활학회:학술대회논문집
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• 한국윤활학회 2002년도 proceedings of the second asia international conference on tribology
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• pp.59-60
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• 2002

In this digest, we briefly review our current molecular dynamics (MD) simulations that utilize both the reactive empirical bond order potential (REBO) and the adaptive intermolecular REBO (AIREBO) potential energy functions. The AIREBO potential includes intermolecular interactions, so that self·assembled monolayers, and liquids, can be modeled. We have examined the mechanical and tribological properties of model self assembled monolayers and amorphous carbon films. Self-assembled monolayers are modeled by covalently bonding hydrocarbon chains to diamond substrates. Because the REBO potentials can model chemical reactions, specific compression and sliding induced chemical reactions were identified.

• 한국산학기술학회:학술대회논문집
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• 한국산학기술학회 2011년도 춘계학술논문집 1부
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• pp.306-309
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• 2011

A lattice model based molecular clusters is presented to improve a classical equation of state(EOS) for volumetric properties in the critical region. The term is based on the two assumptions: (1) The Helmholtz energy is individually divided into classical and long-range density fluctuation contribution (2) All molecules form cluster near the critical region due to long-range density fluctuation. To formulate such molecular cluster, we extended the Veytsman statistics originally developed for the cluster due to hydrogen bonding. The probability function in the statistics is modified to represent the characteristics of long-range density fluctuation vanishing far from critical region. The proposed fluctuation contribution was incorporated into the Sanchez-Lacombe EOS and the combined model with 6 adjustable parameters has been tested against experimental VLE data for pure compounds. The combined model is found to well represent flatten critical isotherm for methane and top of the coexistence curve for the tested components.

• EDISON SW 활용 경진대회 논문집
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• 제4회(2015년)
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• pp.70-75
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• 2015

Fasciclin 1 (FAS1) is an extracellular protein whose aggregation in cornea leads to visual impairment. While a number of FAS1 mutants have been studied that exhibit enhanced/decreased aggregation propensity, no structural information has been provided so far that is associated with distinct aggregation potential. In this study, we have investigated the structural and thermodynamic characteristics of the wild-type FAS1 and its two mutants, R555Q and R555W, by using molecular dynamics simulations and three-dimensional reference interaction site model (3D-RISM) theory. We find that the hydrophobic solvent accessible surface area increases due to hydrophobic core repacking in the C-terminus caused by the mutation. We also find that the solvation free energy of the mutants increases due to the enhanced non-native H-bonding. These structural and thermodynamic changes upon mutation contribute to understand the aggregation of these mutants.

• Macromolecular Research
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• 제16권4호
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• pp.320-328
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• 2008

We established a thermodynamic framework of group contribution method based on modified double lattice (MDL) model. The proposed model included the long-range interaction contribution caused by the Coulomb electrostatic forces, the middle-range interaction contribution from the indirect effects of the charge interactions and the short-range interaction from modified double lattice model. The group contribution method explained the combinatorial energy contribution responsible for the revised Flory-Huggins entropy of mixing, the van der Waals energy contribution from dispersion, the polar force, and the specific energy contribution from hydrogen bonding. We showed the solvent activities of various polymer solution systems in comparison with theoretical predictions based on experimental data. The proposed model gave a very good agreement with the experimental data.

• 대한화학회지
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• 제67권4호
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• pp.226-235
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• 2023

Chikungunya fever has a high morbidity rate in humans and is caused by chikungunya virus. There are no treatments available until now for this particular viral disease. The present study was carried out by selecting 19 flavonoids, which are available naturally in fruits, vegetables, tea, red wine and medicinal plants. The molecular docking of selected 19 flavonoids was carried out against the Chikungunya virus capsid protein using the Autodock4.2 software. Binding affinity analysis based on the Intermolecular interactions such as Hydrogen bonding and hydrophobic interactions and drug-likeness properties for all the 19 flavonoids have been carried out and it is found that the top four molecules are Chrysin, Fisetin, Naringenin and Biochanin A as they fit to the chikungunya protein and have binding energy of -8.09, -8.01, -7.6, and 7.3 kcal/mol respectively. This result opens up the possibility of applying these compounds in the inhibition of chikungunya viral protein.

• Bulletin of the Korean Chemical Society
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• 제34권6호
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• pp.1814-1822
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• 2013

By using density functional theory calculations, we have performed a systemic study on the electronic structures and topological properties of interactions between N-butylpyridinium nitrate ($[BPY]^+[NO_3]^-$) and thiophene (TS), benzothiophene (BT), dibenzothiophene (DBT), naphthalene (NAP). The most stable structure of $[BPY]^+[NO_3]^-$ ion pair indicates that hydrogen bonding interactions between oxygen atoms on $[NO_3]^-$ anion and C2-H2 on pyridinium ring play a dominating role in the formation of ion pair. The occurrence of hydrogen bonding, ${\pi}{\cdots}$H-C, and ${\pi}{\cdots}{\pi}$ interactions between $[BPY]^+[NO_3]^-$ and TS, BT, DBT, NAP has been corroborated at the molecular level. But hydrogen bonding and ${\pi}{\cdots}{\pi}$ interactions between $[BPY]^+[NO_3]^-$ and NAP are weak in terms of structural properties and NBO, AIM analyses. DBT is prior to adsorption on N-butylpyridinium nitrate ionic liquid.

• 한국결정학회지
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• 제14권1호
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• pp.16-23
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• 2003

β-MnO₂ 전자상태와 화학결합을 하트리-폭-슬레이터 근사를 사용하는 제 1원리 분자 궤도법의 일종인 DV-X/sub α/ 법에 의해 이론적으로 조사하였다. 벌크상의 β-MnO₂에 대한 상태를 해석하기에 적합한 클러스터 모델을 결정하기 위하여, 여러 가지 다른 크기를 지닌 수종의 클러스터 모델들에 대한 계산을 행하였다. 실험적으로 측정된 XPS와 이론적으로 계산된 XPS를 비교함으로써, Mn/sub 15/O/sub 56/ 모델이 β-MnO₂의 전자 상태와 화학 결합을 계산하기에 가장 적합한 모델임을 결정하였다. 이 모델을 사용하여 에너지 준위, 상태 밀도, 유효 공유 결합 전하, 유효 전하, 전자 밀도 분포를 구하고, 이에 대한 고찰을 행하였다.

• Macromolecular Research
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• 제16권5호
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• pp.446-456
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• 2008

A recent theoretical approach based on the coupling of both the Flory-Huggins (FH) and the Association Equilibria thermodynamic (AET) theories was modified and adapted to study the miscibility properties of a multi-component system formed by two polymers (a proton-donor and a proton-acceptor) and a proton-acceptor solvent, named copolymer(A)/solvent(B)/polymer(C). Compatibility between polymers was mainly attained by hydrogen-bonding between the hydroxyl group on the phenol unit of the poly(styrene-co-vinyl phenol) (PSVPh) and the carbonyl group of the biodegradable and environmentally friendly poly(3-hydroxybutyrate) (PHB). However, the self-association of PSVPh and specific interactions between the PSVPh and the H-acceptor group (an ether oxygen atom) of the epichlorohydrin (ECH) solvent were also established in a lower extension, which competed with the polymer-polymer association. All the binary specific interactions and their dependence with the system composition as well as with the copolymer content were evaluated and quantified by means of two excess functions of the Gibbs tree energy, ${\Delta}g_{AB}$ and ${\Delta}g_{AC}$. Experimental results from fluorescence spectroscopy were consistent with the theoretical simulations derived with the model, which could also be applied and extended to predict the miscibility in solution of any polymer blend with specific interactions.

• Elastomers and Composites
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• 제57권4호
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• pp.157-164
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• 2022

Representative bulletproof materials, such as aramid or ultra-high molecular weight polyethylene(UHMWPE), have excellent strength and modulus in the plane direction but are very vulnerable to forces applied in the thickness direction. This paper reports a study on the effects of reinforcement in the thickness direction when bulletproof composite fabrics are prepared to improve their performance. Aramid and UHMWPE fabrics were combined using the film-bonding, needle-punching, or stitching methods and then subjected to low-velocity projectile and ball-drop impact tests. The results of the low-velocity projectile test indicated that the backface signature(BFS) decreased by up to 29.2% in fabrics obtained via the film-bonding method. However, the weight of the film-bonded fabric increased by approximately 23% compared with that obtained by simple lamination, and the fabric stiffened on account of the binder. Flexibility, light weight for wearability, and excellent bulletproof performance are very important factors in the development of bulletproof materials. When the needle-punching method was used, the BFS increased as the fibers sustained damage by the needle. When the composite fabrics were combined by stitching, no significant difference in weight and thickness was observed, and the BFS showed similar results. When a diagonal stitching pattern was employed, the BFS decreased as the stitching density increased. By contrast, when a diamond stitching pattern was used, the fabric fibers were damaged and the BFS increased as the stitching density increased.

• 멤브레인
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• 제27권4호
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• pp.358-366
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• 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.