• Journal of the Korean Vacuum Society
• /
• v.8 no.3A
• /
• pp.194-200
• /
• 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.

• Proceedings of the KIEE Conference
• /
• 1992.07b
• /
• pp.868-870
• /
• 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.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2013.02a
• /
• pp.654-654
• /
• 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.

• Membrane Journal
• /
• v.5 no.2
• /
• pp.89-96
• /
• 1995

The monolayer characteristics of phosphate amphiphiles with azobenzene at air/water interface were studied by the measurment of $\pi-A$ curves and absorption spectra. Immediately after being spread on the water surface, these amphiphiles having strong intermolecular hydrogen bonding interactions showed the typical absorption spectra which resulted from domain formation. But the aggregated domains could be controlled by changing the subphase conditions (adding bulky salt and rasing pH). Addition of metal ions in subphase changes the molecular orientation of monolayer. As the metal ion charge increases ($1\leq2$ < 3 < 4 valence), the absorption maximum (310nm) of the amphiphile with azobenzene shifts to a longer wavelength (350nm) which means that the orientation of the amphiphile is tilted. These results suggest that the molecular orientation, and furthermore the aggregation state of monolayer can be possibly controlled by the interaction of metal ions with different charge types.

• Clean Technology
• /
• v.28 no.3
• /
• pp.249-257
• /
• 2022

The adsorption equilibria of nitrogen on a region of nanoporous carbonaceous adsorbent with local molecular orientation (LMO) were calculated by grand canonical Monte Carlo simulation at 77.16 K. Regions of LMO of identical size were arranged on a regular lattice with uniform spacing. Microporosity was predominately introduced to the model by removing successive out-of-plane domains from the regions of LMO and tilting pores were generated by tilting the basic structure units. This pore structure is a more realistic model than slit-shaped pores for studying adsorption in nanoporous carbon adsorbents. Their porosities, surface areas, and pore size distributions according to constrained nonlinear optimization were also reported. The adsorption in slit shaped pores was also reported for reference. In the slit shaped pores, a clear hysteresis loop was observed in pores of greater than 5 times the nitrogen molecule size, and in capillary condensation and reverse condensation, evaporation occurred immediately at one pressure. In the LMO pore model, three series of local condensations at the basal slip plane, armchair slip plane and interconnected channel were observed during adsorption at pore sizes greater than about 6 times the nitrogen molecular size. In the hysteresis loop, on the other hand, evaporation occurred at one or two pressures during desorption.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.8
• /
• pp.2553-2559
• /
• 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
• /
• v.11 no.4
• /
• pp.293-304
• /
• 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
• /
• 2008.10a
• /
• pp.879-882
• /
• 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
• /
• v.8 no.3
• /
• pp.125-130
• /
• 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
• /
• v.6 no.1
• /
• pp.19-27
• /
• 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.