• 한국진공학회지
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• 제8권3A호
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• pp.194-200
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• 1999

In this paper studied was the piezoelectric properties of the $\beta$-PVDF organic thin films prepared by physical vapour deposition method. The molecular orientation of organic thin films was controlled by the application of an electric field and variation of substrate temperature during the evaporation process. Optimum conditions of manufacturing $\beta$-PVDF organic thin film by physical vapor deposition method is to keep at the substrate temperature of $80^{\circ}C$, at the applied electric field of 142.8 kV/cm. The voltage output coefficient increased from 1.39 to 7.04V increasing the force moment.

• 대한전기학회:학술대회논문집
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• 대한전기학회 1992년도 하계학술대회 논문집 B
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• pp.868-870
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• 1992

Langmuir-Blodgett method is the best candidate for the development of the future molecular electronic devices. But, this molecular thin film devices requires the bulk properties that was influenced by the molecular arrangements and orientations. So, these are of current interest in molecular electronic device fabrications of new materials. In this experiment, the N-docosylquinolium-TCNQ LB films were deposited on the surface pressures of 30 mN/m and 45 mN/m. We measured the polarized UV/visible absorptions of deposited films for the study of the molecular arrangements and orientations. The polarized UV/visible absorption variation on the incidence and polarization angle of the LB film deposited on the surface pressure of 45 mN/m shown methodically variated. So, we concluded that the LB film deposited on 45 mN/mwas arranged better than that obtained at 30 mN/m.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
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• pp.654-654
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• 2013

One of the most important yet unresolved problems in molecular electronics is the controversy over the number and nature of multiple conductance peaks in single-molecule junctions. Currently, there are three competing explanations of this observation: (1) manifestation of different molecule-electrode contact geometries, (2) formation of gauche defects within the molecular core, (3) involvement of different electrode surface orientations [1]. However, the exact origin of multiple conductance peaks is not yet fully understood, which indicates our incomplete understanding of the scientifically as well as techno-logically important organic-metal contacts. To theoretically resolve this problem, we previously applied a multiscale computational approach that combines force fields molecular dynamics (FF MD), density functional theory (DFT), and matrix Green's function (MGF) calculations [2] to a thermally fluctuating haxanedithiol (C6DT) molecule stretched between flat Au(111) electrodes, but could observe only a single conductance peak [3]. In this presentation, using DFT geometry optimizations and MGF calculations, we consider molecular junctions with more realistic molecule-metal contact conformations and Au(111) electrode surface directions. We also conduct DFT-based molecular dynamics for the highly stretched junction models to confirm our conclusion. We conclude that the S-Au coordination number should be the more dominant factor than the electrode surface orientation.

• 멤브레인
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• 제5권2호
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• pp.89-96
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• 1995

Azobenzene기를 가지는 인산형 양친매성 화합물의 기/액 계면에 있어서으 단분자막 거동이 $\pi-A$ 곡선 및 표면흡수스펙트라로 검토되었다. 분자간의 강한 수소결합력을 가지는 이 화합물들은 수면에 전개 후 즉시 결정화하여 단분자막 domain들을 형성한 회합체 흡수스펙트라를 나타내었다. 그러나 subphase의 조건(분자량이 큰 유가염의 첨가 및 pH의 상승)을 변화시킴에 의해 결정 domain 형성을 제어하는 것이 가능하였다. 한편, 금속이온 첨가는 인산령 양친매성 단분자막의 분재배향상태를 변화시켰다. 금속이온의 전하가 높을수록 ($1\leq2$ < 3 < 4 가), azobenzene기를 가지는 양친매성 화합물의 분자상태가 tilt된 배향성에 기인하는 장파장으로 이동한 흡수극대를 나타내었다. 이것은 서로 다른 전하를 가진 금속이온을 흡착시킴에 의해 단분자막의 분자배향성을 변화시켜, 단분자막의 집합상태 제어 가능성을 시사한다.

• 청정기술
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• 제28권3호
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• pp.249-257
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• 2022

Grand canonical Monte Carlo 전산모사 방법에 의하여 77.16 K에서 국부분자배향 모델을 가지는 나노 기공 탄소 흡착제에 대한 질소의 평형 흡착량을 계산하였다. 국부분자배향 모델은 일정한 공간을 가지는 규칙적인 격자에 동일한 크기를 배열하였다. 국부분자배향 영역의 연속적인 평면의 직교(out-of-plane)의 제거에 의해 미세기공을 도입하였고, 기본구조단위의 기울임을 통해 기울어진 기공을 도입하였다. 이런 기공 구조는 틈새형 기공 구조보다 나노기공을 가지는 탄소계 흡착제의 흡착 연구에 보다 현실적인 모델이 된다. 또한 이들 기공 구조에 대해 기공도, 표면적 그리고 제한된 비선형 최적화 기법을 활용하여 기공크기분포에 구하였다. 또한 참고 자료로써 틈새형 기공에서의 등온 평형흡착량도 계산하였다. 틈새형 기공에서는 질소분자의 5배 이상의 기공에서 hysteresis 루프가 관찰되었고, 모세관 응축과 응축의 역과정인 증발이 한 압력에서 한 번에 일어났다. 국부분자배향 기공모델에서는 질소분자의 크기의 6배 큰 기공에서 기저 슬립면, armchair 슬립면 그리고 상호연결된 채널에서 각각 세 가지 연속적인 응축이 관찰되었다. 탈착 과정의 hysteresis 루프에서는 단일 또는 두 압력에서 응축의 반대인 증발이 관찰되었다.

• Bulletin of the Korean Chemical Society
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• 제33권8호
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• pp.2553-2559
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• 2012

The adsorption properties of benzene, toluene, p-xylene in MCM-41 with heterogeneous and cylindrical pore were studied using grand canonical ensemble Monte Carlo simulation. The simulated isotherms were compared with experimental ones, and the different adsorption behaviors in MCM-41 with pore diameters of 2.2 and 3.2 nm were investigated. The simulated adsorption amounts above the capillary-condensation pressure agreed with the experimental ones. The simulation results showed that most molecular planes were nearly parallel to the pore axis. This orientation was not affected by the molecular position in the pore. The molecular planes were nearly parallel to the pore surface for the adsorbate molecules close to the pore wall, and the molecules in the MCM-41 with the pore diameter of 3.2 nm were ordered along the pore axis.

• Korea-Australia Rheology Journal
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• 제11권4호
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• pp.293-304
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• 1999

Refinements of classical theories for entangled or crosslinked polymeric systems have led to incommensurable models for rubber networks and polymer melts, contrary to experimental evidence, which suggests a great deal of similarity. Uniaxial elongation and compression data of linear and branched polymer melts as well as of crosslinked rubbers were analyzed with respect to their nonlinear strain measure. This was found to be the result of two contributions: (1) affine orientation of network strands, and (2) isotropic strand extension. Network strand extension is caused by an increasing restriction of lateral movement of polymer chains due to deformation, and is modelled by a molecular stress function which in the tube concept of Doi and Edwards is the inverse of the relative tube diameter. Up to moderate strains, $f^2$ is found to be linear in the average stretch for melts as well as for rubbers, which corresponds to a constant tube volume. At large strains, rubbers show maximum extensibility, while melts show maximum molecular tension. This maximum value of the molecular stress function governs the ultimate magnitude of the strain-hardening effect of linear and long-chain branched polymer melts in extensional flows.

• 한국정보디스플레이학회:학술대회논문집
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• 한국정보디스플레이학회 2008년도 International Meeting on Information Display
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• pp.879-882
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• 2008

The discotic liquid crystal in compensating film used for the viewing angle improvement of the twist nematic liquid crystal display panel is analyzed. For the optical characterization of the compensating film, we measured the polarization state of the light passing through the film as the tilt angle and the azimuth angle of the film were varied, and then we compared the measured polarization state with the calculated one. Finally we suggested the best fit configuration of the discotic liquid crystal.

• Macromolecular Research
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• 제8권3호
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• pp.125-130
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• 2000

Resorcinol formaldehyde resins are synthesized by polycondensation of resorcinol with formal-dehyde and have various structures by the condensation type. The influence of polycondensation type on the stability and structure of the resorcinol formaldehyde resin was studied by molecular mechanics and molecular dynamics. The resins formed by 2,6-polycondensation and 4,6-polycondensationwith head-to-tail orientations have structures of intramolecular hydrogen bonds between 1-hydroxyl groups and between outer hydroxyl groups of the adjacent resorcinols, respectively. The resin formed by 2,6-polycon-densation with head-to-head orientation has a structure that inner hydroxyl groups cluster in the center of the molecule. Energetical stability of the resin is affected by both the intramolecular hydrogen bonds and the steric' hindrance by phenyl group.

• Fibers and Polymers
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• 제6권1호
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• pp.19-27
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• 2005

High-speed melt spinning of syndiotactic polystyrene was carried out using high and low molecular weight poly­mers, HM s-PS and LM s-PS, at the throughput rates of 3 and 6 g/min. The effect of take-up velocity on the structure and properties of as-spun fibers was investigated. Wide angle X-ray diffraction (WAXD) patterns of the as-spun fibers revealed that the orientation-induced crystallization started to occur at the take-up velocities of 2-3 km/min. The crystal modification was a-form. Birefringence of as-spun fibers showed negative value, and the absolute value of birefringence increased with an increase in the take-up velocity. The cold crystallization temperature analyzed through the differential scanning calorimetry (OSC) decreased with an increase in the take-up velocity in the low speed region, whereas as the melting temperature increased after the on-set of orientation-induced crystallization. It was found that the fiber structure development proceeded from lower take-up velocities when the spinning conditions of higher molecular weight and lower throughput rate were adopted. The highest tensile modulus of 6.5 GPa was obtained for the fibers prepared at the spinning conditions of LM s-PS, 6 g/min and 5 km/min, whereas the highest tensile strength of 160 MPa was obtained for the HM s-PS fibers at the take-up velocity of 2 km/min. Elongation at break of as-spun fibers showed an abrupt increase, which was regarded as the brittle-duc­tile transition, in the low speed region, and subsequently decreased with an increase in the take-up velocity. There was a uni­versal relation between the thermal and mechanical properties of as-spun fibers and the birefringence of as-spun fibers when the fibers were still amorphous. The orientation-induced crystallization was found to start when the birefringence reached -0.02. After the starting of the orientation-induced crystallization, thermal and mechanical properties of as-spun fibers with similar level of birefringence varied significantly depending on the processing conditions.