• 한국군사과학기술학회지
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• 제19권3호
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• pp.319-329
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• 2016

Current research trends of prediction of possible structures, synthesis and explosive characteristics of polynitrogen molecules(PNs) are reviewed. Theoretically PNs are composed only of nitrogen atoms, in which N-N bonds are either single or double bonds, and thus when these molecules decompose, release of enormous energy is accompanied. From the middle of 20th century energetic material chemists have been seeking possible structures and the methods of synthesis of these new materials. As a results, from $N_4$ to $N_{60}$ together with their ions are predicted, and experimental chemists have been trying to synthesize these materials with a few success, including the famous ${N_5}^+$ ion in 1999. Although experimental successes are very rare beyond $N_5$ until today, the author believes that renovative ideas together with sincere efforts will bring someday next generation of high energy materials such as nitrogen fullerene($N_{60}$) in reality.

• 한국추진공학회지
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• 제20권2호
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• pp.18-23
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• 2016

유기 분자의 자기조립 다분자막은 기질의 표면에서 전자기적인 상호작용을 통해 자발적으로 형성된다. 본 연구에서는 이 기술을 응용하여 고에너지물질의 안전성과 취급용이성이 향상됨을 입증하였다. 최근 다양한 연구에서 고에너지물질 결정 내부의 결함은 물질의 안전성을 저하시키는 요인이므로, 결정 입자의 크기를 감소시키는 연구가 중요시되고 있다. 이에 따라, 결정화 방법을 통해 제조된 나노 수준의 고에너지물질을 사용하였으며, 자기조립 다분자막 기술을 응용하여 물질의 안전성을 향상시켰다. 입도/표면전하/마찰감도/정전기 전하 등을 측정하여 표면개질 여부를 확인하였다.

• 분석과학
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• 제30권6호
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• pp.405-410
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• 2017

고 에너지 물질은 폭약이나 로켓의 추진체와 같은 군사적 목적뿐만 아니라 연료, 토목 및 건축 등의 민간 분야에도 사용되고 있다. 새로운 고에너지 물질의 개발을 위해 필수적인 단계는 물질의 폭발성능을 정확하게 계산하는 것이다. 여러 수식들 중에서 폭발 성능을 계산하는데 가장 대표적인 수식은 Kamlet-Jacobs (K-J) 식 이다. K-J 식에서는 폭발 시 기체 생성물의 몰수와 이들 기체의 평균 분자량, 그리고 폭발열 과 같은 인자가 폭발 성능에 크게 영향을 미치고, 이것들은 폭발반응에서 생성된 생성물 조성에 좌우되게 된다. 본 연구에서는 4가지 화학 양론적 규칙(Kamlet-Jacobs, Kistiakowsky-Wilson, modified Kistiakowsky-Wilson, Springall-Roberts 규칙)을 통해 65종 고에너지물질의 폭발 생성물 조성을 계산하였고, 이를 K-J, Rothstein, Xiong, Stine, Keshavarz등이 제안한 폭발속도식에 적용하였다. 각 계산된 방법별로 실험값에 대한 평균절대오차와 평균제곱근오차를 얻었다. 다소 복잡한 K-J와 Xiong식은 간단한 Keshavarz 식과 Rothstein식보다 더 낮은 평균절대오차를 나타내었다. 또한 mod-KW규칙으로 생성물을 계산하여 Xiong의 식에 적용하였을 때, 폭발속도들이 가장 정확했다. 이 연구는 고에너지물질의 정확한 성능을 얻기 위하여 폭발속도를 계산하는 다양한 방법을 비교하였다.

• Bulletin of the Korean Chemical Society
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• 제33권2호
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• pp.564-570
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• 2012

s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores the design of s-tetrazine derivatives in which different $-NO_2$, $-NH_2$ and $-N_3$ substituted azoles are attached to the tetrazine ring via C-N linkage. The density functional theory (DFT) is used to predict the geometries, heats of formation (HOFs) and other energetic properties. The predicted results show that azide group plays a very important role in increasing HOF values of the s-tetrazine derivatives. The densities for designed molecules were predicted by using the crystal packing calculations. The introduction of $-NO_2$ group improves the density as compared to $-N_3$, and $-NH_2$ groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.

• 분석과학
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• 제28권6호
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• pp.430-435
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• 2015

메틸나이트로이미다졸계 유도체들에 관한 화약 성능과 충격감도 간의 이차원 분석이 이들 물질의 효용성을 판단하기 위해 진행되었다. 화약 성능은 Cheetah 프로그램으로 계산되었으며, 충격감도는 인공신경망 연구로 예측했다. 연속적인 나이트로기의 치환이 분자들을 민감하게 하지만 메틸트라이나이트 이미다졸까지도 비교적 안전한 상태를 유지하는 것으로 예측된다. 최근에 국방과학연구소에서는 성능과 감도를 X, Y축에 도시하고 신규화약물질의 유용성을 전체적으로 분석하는 방안을 개발하였다. 이들 성능-감도 이차원 그래프에 따르면 메틸다이나이트로이미다졸계 유도체들은 둔감화약조성에 사용이 가능할 것으로 판단되고, 반면 메틸트라이나이트로이미다졸은 고폭화약조성에 사용할 수 있을 것으로 판단된다.

• 한국자원식물학회:학술대회논문집
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• 한국자원식물학회 2020년도 추계국제학술대회
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• pp.14-14
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• 2020

In December 2019, the COVID-19 epidemic was discovered in Wuhan, China, and since has disseminated around the world impacting human health for millions. Herein, in-silico drug discovery approaches were utilized to identify potential candidates as Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2) main protease (M^pro) inhibitors. We investigated several databases including natural and natural-like products (>100,000 molecules), DrugBank database (10,036 drugs), major metabolites isolated from daily used spices (32 molecules), and current clinical drug candidates for the treatment of COVID-19 (18 drugs). All tested compounds were prepared and screened using molecular docking techniques. Based on the calculated docking scores, the top ones from each project under investigation were selected and subjected to molecular dynamics (MD) simulations followed by molecular mechanics-generalized Born surface area (MM-GBSA) binding energy calculations. Combined long MD simulations and MM-GBSA calculations revealed the potent compounds with prospective binding affinities against M^pro. Structural and energetic analyses over the simulated time demonstrated the high stabilities of the selected compounds. Our results showed that 4-bis([1,3]dioxolo)pyran-5-carboxamide derivatives (natural and natural-like products database), DB02388 and Cobicistat (DB09065) (DrugBank database), salvianolic acid A (spices secondary metabolites) and TMC-310911 (clinical-trial drugs database) exhibited high binding affinities with SARS-CoV-2 M^pro. In conclusion, these compounds are up-and-coming anti-COVID-19 drug candidates that warrant further detailed in vitro and in vivo experimental estimations.

• Bulletin of the Korean Chemical Society
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• 제26권8호
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• pp.1197-1202
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• 2005

The Ln(III) complexes with picrate ligand, $[Sm(Pic)_2(H_2O)_6]Pic{\cdot}6H_2O$, 1, and $[Ho(Pic)(H_2O)_7](Pic)_2{\cdot}3H_2O$, 2, have been synthesized and their crystal structures are analyzed by X-ray diffraction methods. Complex 1, crystallizes in the monoclinic $P2_1/n$ space group and complex 2 in the triclinic P-1 space group. In complex 1, two picrate ligands coordinate to the Sm(III) ion, one of them in the bidentate fashion. There are one picrate anion and six water molecules in the crystal lattice. The nine-coordinated Sm(III) ion forms a slightly distorted tricapped trigonal prism. In complex 2, only one picrate ligand coordinates to the metal ion as a monodentate. There are two picrate anions and three water molecules in the crystal lattice. The eight-coordinated Ho(III) ion forms a distorted bicapped trigonal prism. Based on the results of the TG-DTG and DSC thermal analysis, it was analyzed that the lanthanide picrate complexes 1 and 2 are thermally decomposed in three distinctive stages, the dehydration, the picrate decomposition, and the formation of the metal oxide.

• Bulletin of the Korean Chemical Society
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• 제33권6호
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• pp.1913-1918
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• 2012

The nitramine explosives with $-NH_2$ and -F groups were optimized to obtain their molecular geometries and electronic structures at DFT-B3LYP/6-31+G(d) level. The theoretical molecular density (${\rho}$), heat of formation (HOF), detonation velocity ($D$) and detonation pressure ($P$), estimated using Kamlet-Jacobs equations, showed that the detonation properties of these compounds were excellent. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which were respectively related with the temperature. The simulation results reveal that 1,3,5,7-tetranitro-1,3,5,7-tetrazocan-2-amine (molecule B1) performs similarly to the famous explosive HMX, and 2-fluoro-1,3,5-trinitro-1,3,5-triazinane (molecule C1) and 2-fluoro-1,3,5,7-tetranitro-1,3,5,7-tetrazocane (molecule D1) outperform HMX. According to the quantitative standard of energetics and stability as an HEDC (high energy density compound), molecules C1 and D1 essentially satisfy this requirement. These results provide basic information for molecular design of novel high energetic density compounds.

• 천문학회지
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• 제48권6호
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• pp.365-380
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• 2015

We map 6 massive young stellar objects (YSOs) in the CO J=2-1 line and survey 18 massive YSOs, including the six, in the HCO⁺ J=1−0, SiO J=2−1, H₂O 6₁₆ − 5₂₃ maser, and CH₃OH 7₀ − 6₁ A⁺ maser lines. We detect CO bipolar outflows in all the six mapped sources. Four of them are newly discovered (07299−1651, 21306+5540, 22308+5812, 23133+6050), while 05490+2658 is mapped in the CO J=2-1 line for the first time. The detected outflows are much more massive and energetic than outflows from low-mass YSOs with masses >20 M_⊙ and momenta >300 M_⊙ km s⁻¹. They have mass outflow rates (3−6)×10⁻⁴ M_⊙ yr⁻¹, which are at least one order of magnitude greater than those observed in low-mass YSOs. We detect HCO⁺ and SiO line emission in 18 (100%) and 4 (22%) sources, respectively. The HCO⁺ spectra show high-velocity wings in 11 (61%) sources. We detect H₂O maser emission in 13 (72%) sources and 44 GHz CH₃OH maser emission in 8 (44%) sources. Of the detected sources, 5 H₂O and 6 CH₃OH maser sources are new discoveries. 20081+3122 shows high-velocity (>30 km s⁻¹) H₂O maser lines. We find good correlations of the bolometric luminosity of the central (proto)star with the mechanical force, mechanical luminosity, and mass outflow rate of molecular outflow in the bolometric luminosity range of 10⁻¹−10⁶ L_⊙, and identified 3 intermediate- or high-mass counterparts of Class O objects.

• 대한화학회지
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• 제48권3호
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• pp.229-235
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• 2004

고에너지 화합물의 수소결합 현상을 연구하기 위하여 nitromethane 단량체 (monomer)와 이합체 (dimer)에 대하여 Gaussian-98 프로그램을 사용하여 restricted BLYP/6-311++G(d,p), B3LYP/6-311++G(d,p), MP2/6-311++G 계산을 수행하였다 . 이러한 이론적 연구를 통하여 nitromethane 단량체 및 이합체의 구조와 수소결합 및 진동스펙트럼을 구하였다 . 본 연구의 결과 nitromethane 상온에서 분자 간에 두 개의 수소결합을 이루며 이합체를 형성하는 것이 유리하고 , 이 이합체는 단량체보다 BLYP, B3LYP, MP2 level 계산에서 각각 약 15.2, 19.4, 32.6 kJ/mol 만큼 안정화됨을 알 수 있었다.