• Journal of the Korean Chemical Society
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• v.40 no.3
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• pp.187-195
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• 1996

Ab initio SCF calculations have been carried out for the five conceivable trimers formed between one hydrogen cyanide and two hydrogen fluorides using a basis set of TZ＋P quality. Several ground state properties of these trimeric complexes have been evaluated, and compared with those of isolated monomers and appropriate dimers. Computed equilibrium geometries, stabilization energies, and dipole moments are given in order to suppliment the available experimental data. At this level of approximation, intramolecular bond distances are consistently shorter than experimental ones. However, intermolecular distances upon complex formation, and dipole moments are overestimated compared with experimental ones. HCN$(HF)_2$ trimer appears to be the most favourable among the five kinds of trimer complex, and also more stable than $(HCN)_2HF$. The typical features of the non-additivity of intermolecular interaction are relatively strong in the HCN$(HF)_2$ trimer.

• Proceedings of the Korean Fiber Society Conference
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• 2002.04a
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• pp.470-473
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• 2002

나일론 6은 유연한 분자사슬로 구성된 고분자이지만 분자간에 많은 수소결합을 형성 하고 있기 때문에 비교적 높은 용융온도를 가지고 있으나 연신성이 좋지 않고 고탄성의 섬유를 얻기가 어려우며 상온 및 저온에서의 내충격성도 취약하다고 알려져 있다[1]. 나일론 6의 이러한 단점은 각종 산업용소재로 이용할 경우 많은 문제점을 유발하게 되어 이를 극복하기 위한 연구들이 시도되고 있다. 그중 나일론 6에 액체암모니아나 요드 등을 이용하여 가소화 하거나 용제를 사용함으로써 해결하고자 하는 연구들이 진행되어 왔었다[2,3]. (중략)

• Proceedings of the Korean Fiber Society Conference
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• 1998.10a
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• pp.5-8
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• 1998

폴리에스테르 공중합체의 합성에 이용될 수 있는 에스테르 교환 반응은 alcoholysis, acidolysis 및 transesterification 반응들에 의해 복합적으로 진행되며 이 때 각각의 반응 속도를 비교하여 보면 어느 한 쪽 분자쇄의 말단 알코올기가 다른 쪽 분자쇄의 에스테르기를 공격하는 alcoholysis 반응이 가장 빠르고 카르복실기가 에스테르를 공격하는 acidolysis 및 두 고분자 주쇄의 에스테르기 상호간에 발생하는 transesterification 반응들은 alcoholysis 반응에 비해 느린 것으로 알려져 있다. (중략)

• Proceedings of the Korean Information Science Society Conference
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• 2004.04a
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• pp.457-459
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• 2004

그리드 컴퓨팅은 다양한 이기종 분산 컴퓨팅 환경에서 다양한 소프트웨어들에 대한 설치, 운영, 업그레이드, 유지보수 등이 요구된다. 이러한 환경에서 응용 소프트웨어(특히, 레가시 소프트웨어) 지원은 매우 어려운 작업이다. 웹 포탈 기술은 이러한 문제에 대한 효과적 대안이다. 그러나 웹 포털의 경우 다양한 사용자 인터페이스 제공이 난해하여 긴밀한 사용자와 컴퓨터간 상호작용이 요구되는 응용과학 분야 연구에 적용이 어렵다. MGrid 포탈은 BT/NT분야에서 광범위하게 사용되는 연구기법인 분자 시뮬레이션을 지원하도록 설계된 그리드 포탈 시스템으로 분자 시뮬레이션 작업들에 대한 상세한 모니터링 및 통제 기능을 지원하도록 설계되어 있다.

• Proceedings of the Korean Fiber Society Conference
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• 2001.04a
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• pp.305-308
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• 2001

• Applied Biological Chemistry
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• v.1
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• pp.48-54
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• 1960

Studing the binding of the 5-Iodopyrimdines by human serum albumin we obtained the following conclusions; 1. The more strong electron donating groups in the molecule of 5-Iodopyrimidines, the larger the binding force with human serum albumin. This trend seems to be attributed by increase of polarization of the electron donating groups in 5-Iodopyrimidines molecule. 2. The binding force of 5-Iodopyrimidines by human serum albumin is increased with the pH increasing could be occurred the configurational changes of human albumin molecule, and this new binding sites of human serum albumin molecule would form the intermolecular complex with 5-Iodopyrimidines molecule more strongly.

• Journal of the Korean Chemical Society
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• v.40 no.1
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• pp.20-27
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• 1996

A stable and accurate inverse method for extracting potential from spectroscopic data studied. The method is based on the Tikhonov regularization method to overcome the possible instability of nonlinear inverse problems using a priori smooth properties of the potential energy surface. The merit of this method is to treat the potential as continuous functions of the intermolecular coordinates instead of the conventional parameter fitting of restricted potential forms. Numerical study for the Ar-Ar show that from spectroscopic data the exact potential has been recovered whole region and the discrepancies by the dispersion force observed at the large distance between the exact and Morse potential or from RKR method can be eliminated by this method.

• Journal of the Korean Magnetics Society
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• v.14 no.2
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• pp.83-88
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• 2004

Magnetism of molecular nanomagnet, which attracted a lot of academic attention after the discovery of the macroscopic quantum tunneling of magnetism, is reviewed. Molecular nanomagnet is metal-organic material in which magnetic ions are regularly located in the organic skeleton. Also, the interaction between the molecules is very small and those molecules form macroscopic molecular crystal in which molecules are residing at the element points in the crystal. Molecular nanomagnets show a lot of interesting features, especially, equivalence of macroscopic magnetic properties and molecular magnetic properties. In this paper, research results on molecular nanomagnet with microscopic tool like NMR are reviewed mainly. The new method to observe the quantum tunneling of magnetization discovered in Mnl2-ac with NMR is shown and the research results on the microscopic aspects of the macroscopic quantum tunneling of magnetization using the new method are shown. Also, the physical aspect of the level crossing effect which has been reported originally with NMR in molecular nanomagnet is reviewed with experiment results. The research results on the molecular nanomagnets will reveal the important information about the limit of the miniaturization of magnetic memory units and give us the basic scientific knowledge which is needed for the application for the quantum computation. Moreover, academically, many quantum mechanical theories which have not been checked the validity can be checked with experiments.

• Journal of the Korean Chemical Society
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• v.29 no.2
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• pp.151-157
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• 1985

The intermolecular hydrogen bondings of 1,10-diaza-4,7,13,16-tetraoxacyclooctadecane(cryptand 22), 1,7-diaza-4,10,13-trioxacyclopentadecane(cryptand 21), 1,12,15-triaza-5,8-dioxa-3,4:9,10-dibenzocycloheptadecane ($N_3O_2$) and 1,12-diaza-5,8-dioxa-3,4:9,10-dibenzocyclotetradecane ($N_2O_2$) have been studied in chloroform solutions by $^1H$-nmr spectrometry at various temperatures. The molecules dimerize each other with the hydrogen bonds through N-H groups in the dilute solutions. The formation constants of the hydrogen bonds are in the order of cryptand 22 > cryptand 21 > $N_3O_2$ > $N_2O_2$. It appears that the constants depend on the molecular symmetry, the number of N-H group, and the localization of N-H groups in the molecule.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.36 no.8
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• pp.873-876
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• 2012

Ionic liquids (ILs) existing in the liquid ion form under standard conditions show a unique properties. 1-10-Alkyl-3-methyl-imidazolium bromide ([C10mim][Br]) is one of the ILs that shows amphiphilic characteristics under specific conditions. This property enables it to function as a surfactant, and therefore, it finds applications in a wide range of areas. In this study, we tried to predict the behavior, especially the aggregation aspect, of [C10mim][Br] in an aqueous solution using molecular dynamics (MD) simulations. The canonical (NVT) ensemble was used to relax the system and trace the trajectory of atoms. Several case studies were simulated and the interaction among [C10mim]+, [Br]-, and water was analyzed using the radial distribution function of each atom. The density distribution function was also used for the structural analysis of the entire system. We used the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code for the present MD simulations.