• Coupled systems mechanics
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• 제3권4호
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• pp.329-344
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• 2014

In this work, quantum molecular dynamics simulations (QMD) are preformed to study the hydrogen molecules in three types of carbon nanostructures, $C_{60}$ fullerene, (5,5) and (9,0) carbon nanotubes and graphene layers. Interactions between hydrogen and the nanostructures is of importance to understand hydrogen storage for the development of hydrogen economy. The QMD method overcomes the difficulties with empirical interatomic potentials to model the interaction among hydrogen and carbon atoms in the confined geometry. In QMD, the interatomic forces are calculated by solving the Schrodinger's equation with the density functional theory (DFT) formulation, and the positions of the atomic nucleus are calculated with the Newton's second law in accordance with the Born-Oppenheimer approximation. It is found that the number of hydrogen atoms that is less than 58 can be stored in the $C_{60}$ fullerene. With larger carbon fullerenes, more hydrogen may be stored. For hydrogen molecules passing though the fullerene, a particular orientation is required to obtain least energy barrier. For carbon nanotubes and graphene, adsorption may adhere hydrogen atoms to carbon atoms. In addition, hydrogen molecules can also be stored inside the nanotubes or between the adjacent layers in graphite, multi-layer graphene.

• 공업화학
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• 제10권2호
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• pp.268-274
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• 1999

평균분자량이 $8.2{\times}10^5$, 탈아세틸화도가 85%인 키토산을 2 wt % 초산 수용액에 용해시킨 후 졸-겔법에 의해 키토산 비드를 제조하였다. 졸-겔법에 의해 제조된 키토산 비드는 SEM 사진과, BET 측정으로 다공성임을 확인할 수 있었다. 다공성 키토산 비드에 의한 $Cu^{2+}$의 흡착평형은 Sips식으로 잘 묘사할 수 있었으며, 키토산 비드 내부에서의 확산과정은 세공 및 표면확산 기구로 설명할 수 있었다. 고정층에서 $Cu^{2+}$의 흡착거동은 linear driving force approximation (LDFA)으로 잘 묘사할 수 있었으며, 본 연구에 사용된 다공성 키토산 비드는 $Cu^{2+}$을 회수하는데 우수한 흡착제임을 확인할 수 있었다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 1999년도 제17회 학술발표회 논문개요집
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• pp.188-188
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• 1999

The embedded atom method (EAM) of Daw and Baskes as a semiempirical method, has been successfully applied to the fcc or nearly filled d-band transition metals due to its computational feasibility and its methodological simplicity. Then Baskes modified the EAM (MEAM) to include directional bonding and applied it to metals, semiconductors, and diatomic gases, all of which have different types of bondings. Here, we present a detailed study of the energetics of adsorption on the fcc(111) surfaces and binary system within the framework of MEAM. In adsorption on fcc(111) surfaces, there are two energetically favored sites, so called, fcc site and hcp site, which may trigger stacking fault in the growth of films and might switch growth mode between 3D growth and layer by layer growth. We scrutinized the role of the hcp sites, which would offer dynamic growth pathways although the dynamics are not yet clear within the limited experimental resolution. Featuring these transient motions in the atomic level should contribute to the understanding the growth mechanisms on fcc(111) surface. And we also applied MEAM for initial stage energetics at the Cr coverage of sub- monolayer on W(110). We hope that recently observed extraordinary growth behavior at the Cr coverage of 0.7 monolayer, self- organized nano-scale lines, can be resolved in this MEAM binary system calculation.

• 대한의용생체공학회:의공학회지
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• 제14권4호
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• pp.307-314
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• 1993

Plasma protein adsorption is the first event in the blood-material interaction and influenc- es subsequent platelet adhesion towards thlㅈombus formation. Thiㅈomboembolic events are strongly influenced by surface characteristics of materials and fluid dynamics inside the blood pump. In vitro flow visualizaion and an amimal experiment with the moving actuator type TAH were Performed in order to investigate fluid dynamic effects on the protein adsorption. The diffel'encl level, j of shear rate inside the ventricle Lvere determined by consid- ering the direction of the major opening of four healt valves in the implanted TAH and the visualized flow patterns as well. Each ventricle of the explanted TAH was sectionalized into 12 segments according to the shear rate level. The adsorbed protein on each segment was quantified using the ELISA method after soaking in 2% (wye)SDS/PBS for two days. Adsorbed protein layer thicknesses Itvere measured by the Immunogotd method under TEM. The SEM observation show that right ventricle (RV) , immobilized with albumin, displayed different degrees of platelet adhesion on each segment, whereas the left ventricle (LV), grafted by PEO-sulronate, indicated nearly , iame platelet adhesion behavior, regardless of shear rates. The surface concentrations of adsorbed proteins in the low shear rate region are hlghel'than those in the high region, which was confirmed statistically. A modified adsorption model of plasma protein onto polyurethane surface was suggested by considering the effect of the fluid dynamic characteristics.

• 한국물환경학회지
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• 제22권6호
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• pp.996-1003
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• 2006

The absorption characteristics of powdered activated carbon doped by transition-metal nanoparticles were investigated to enhance the remove efficiencies of $TCOD_{Mn}$ and Color from the flexo-inks wastewater. According to the adsorption dynamics of PAC and MPAC, the optimal dosage of activated-carbon adsorbents was 3 g/L under the reaction conditions of pH6.0, 30 mill of reaction time, 240 rpm of mixing intensity. The removal efficiencies by the optimal dosages were maximized as 19% $TCOD_{Mn}$, 57% Color for PAC and 88% $TCOD_{Mn}$, 95% Color for MPAC. Freundlich indexes of isotherm absorption were estimated as follows: i) For PAC, k=-8.11, 1/n=2.98, r=0.91 in the raw water, and k=0.14, b/n=0.75, r=0.96 in the biological treatment water, ii) For MPAC, k=2.69, 1/n=0.21, r=0.80 in the raw water, and k=0.74, 1/n=1.17, r=0.95 in the biological treatment water. MPAC (Powdered activated carbon doped by transition-metal nanoaprticles) was very effective in the removal of organics from the raw water and biological treatment water, as Freundlich indexes of 1/n for both types of water were estimated less than 2.0.

• Corrosion Science and Technology
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• 제16권1호
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• pp.23-30
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• 2017

The inhibition effect of thioureido imidazoline inhibitor (TAI) for flow accelerated corrosion (FAC) at different locations for an X65 carbon steel elbow was studied by array electrode and computational fluid dynamics (CFD) simulations. The distribution of the inhibition efficiency measured by electrochemical impedance spectroscopy (EIS) is in good accordance with the distribution of the hydrodynamic parameters at the elbow. The inhibition efficiencies at the outer wall are higher than those at the inner wall meaning that the lower inhibition efficiency is associated with a higher flow velocity, shear stress, and turbulent kinetic energy at the inner wall of the elbow, as well as secondary flow at the elbow rather than the mass transport of inhibitor molecules. Compared to the static condition, the inhibition efficiency of TAI for FAC was relatively low. It is also due to a drastic turbulence flow and high wall shear stress during the FAC test, which prevents the adsorption of inhibitor and/or damages the adsorbed inhibitor film.

• Bulletin of the Korean Chemical Society
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• 제28권4호
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• pp.635-646
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• 2007

The reaction of gas-phase hydrogen atoms H with H atoms chemisorbed on a graphite surface has been studied by the classical dynamics. The graphite surface is composed of the surface and 10 inner layers at various gas and surface temperatures (Tg, Ts). Three chains in the surface layer and 13 chains through the inner layers are considered to surround the adatom site. Four reaction pathways are found: H2 formation, H-H exchange, H desorption, and H adsorption. At (1500 K, 300 K), the probabilities of H2 formation and H desorption are 0.28 and 0.24, respectively, whereas those of the other two pathways are in the order of 10-2. Half the reaction energy deposits in the vibrational motion of H2, thus leading to a highly excited state. The majority of the H2 formation results from the chemisorption-type H(g)-surface interaction. Vibrational excitation is found to be strong for H2 formed on a cold surface (~10 K), exhibiting a pronounced vibrational population inversion. Over the temperature range (10-100 K, 10 K), the probabilities of H2 formation and H-H exchange vary from 0 to ~0.1, but the other two probabilities are in the order of 10-3.

• Journal of Electrochemical Science and Technology
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• 제10권3호
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• pp.257-270
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• 2019

The inhibition performance of sodium gluconate (SG), cetyltrimethylammonium bromide (CTAB) and their mixture (SG/CTAB) on the corrosion behavior of ${\alpha}$-brass in 0.5 M $H_2SO_4$ solution has been investigated by potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), Scanning Electron Microscope with Energy-Dispersive Spectrometer (SEM-EDS), Inductively Coupled Plasma Spectrometry (ICPS) and molecular dynamics (MD) simulation techniques. The results reveal that SG with 5ppm CTAB, noted SG/CTAB, acts as a good corrosion inhibitor and its inhibition efficiency reached 89% after 24 h immersion in sulfuric acid solution, but slightly decreased at higher temperatures. The polarization curves displayed that SG/CTAB acts as a cathodic-kind inhibitor. Electrochemical impedance spectroscopy (EIS) studies revealed that the addition of 5ppm CTAB to different concentrations of SG considerably increases the corrosion resistance of ${\alpha}$-brass. The SEM-EDS and ICPS analyses support the experimental results. Further, molecular dynamics (MD) simulations were used to understand the adsorption profiles of SG/CTAB on Cu(111) and Zn(111) surfaces.

• Composites Research
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• 제31권6호
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• pp.371-378
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• 2018

본 연구에서는 폴리유산 나노복합재의 열탄성 거동을 예측하기 위해 분자동역학 전산모사를 수행하고 그 결과를 열탄성 미시역학 모델 예측해와 비교하였다. 폴리유산의 두 이성질체인 D유산(Poly D-lactide)와 L유산(Poly L-lactide)을 혼합한 스테레오 콤플렉스를 모델링하였고 이들을 기지로 사용한 탄소나노튜브 나노복합재를 구성하였다. 유산의 분해 유무에 따른 유리전이온도와 탄성계수 그리고 열팽창계수를 앙상블 전산모사를 통해 예측하였다. 미시역학 모델에서는 계면의 완전 결합을 가정한 이중입자 모델을 적용하여 탄성계수와 열팽창계수를 동일한 조성에서 예측하였다. 그 결과 열적 안정성에 있어 스테레오 콤플렉스에 탄소나노튜브가 첨가될 경우 유산의 뛰어난 계면 흡착과 이에 따른 열적 안정성 향상을 보였다. 순수한 유산과 나노복합재 모두 가수 분해에 따른 열적 특성 변화는 관찰되지 않았다. 또한, 스테레오 콤플렉스와 나노튜브 간 계면은 약한 불완전 결합상태 임을 알 수 있었다.

• 한국광물학회지
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• 제29권4호
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• pp.209-220
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• 2016

점토광물은 대기부터 지하수에 이르는 크리티컬존(critical zone) 영역에서 금속과 탄소 순환을 결정짓는 역할을 한다. 계산광물학 연구방법 중에 하나인 분자동역학(molecular dynamics) 시뮬레이션은 지구물질을 원자단위로 계산하기 때문에, 점토광물의 물리화학적 현상들에 대해 원자수준의 자세한 정보를 제공할 수 있다. 이번 연구에서는 clayFF 힘 장(force field)을 사용한 분자동역학 시뮬레이션을 이팔면체 점토광물인 깁사이트(gibbsite, $Al(OH)_3$), 카올리나이트(kaolinite, $Al_2Si_2O_5(OH)_4$), 파이로필라이트(pyrophyllite, $Al_2Si_4O_{10}(OH)_2$)에 적용하여 300 K, 1기압조건에서 각 광물이 가지는 격자상수와 원자간 거리를 계산하고 실험결과와 비교하였다. 더불어 수산기의 방향성 및 수소결합의 양상 그리고 파워스펙트럼(power spectrum)을 추가적으로 계산하였다. 계산 결과, 격자상수는 기존의 실험결과와 약 0.1~3.7% 미만의 오차율을 보였으며, 원자간 거리는 실험결과와 약 5% 미만의 차이를 가졌다. 깁사이트나 카올리나이트의 팔면체층 표면에 존재하는 수산기가 가지는 신축진동파수(stretching vibrational wavenumber)는 실험값 보다 약 $200-300cm^{-1}$ 높게 계산되었지만, 팔면체층 표면에 존재하는 수산기들의 상대적 크기의 경향은 기존 실험 결과와 일치하였다. 팔면체층 표면의 수산기가 (001)면과 이루는 각도도 기존 실험결과와 상당부분 일치한 반면에 내부 수산기의 경우는 다소 차이를 보였다. ClayFF를 사용한 분자동역학 시뮬레이션 연구 방법은 이팔면체 점토광물 표면 내(층간) 금속이온 흡착에 대한 수산기의 역할을 규명하는데 유용한 연구방법이 될 수 있음을 시사한다.