• 제목/요약/키워드: physico-chemistry

검색결과 222건 처리시간 0.026초

Density Functional Theoretical Study on Intermolecular Interactions of 3,6-Dihydrazino-1,2,4,5-tetrazine Dimers

  • Hu, Yin;Ma, Hai-Xia;Li, Jun-Feng;Gao, Rong;Song, Ji-Rong
    • Bulletin of the Korean Chemical Society
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    • 제31권10호
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    • pp.2897-2902
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    • 2010
  • Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

Preparation, Structural Investigation and Thermal Decomposition Behavior of Two High-Nitrogen Energetic Materials: ZTO·2H2O and ZTO(phen)·H2O

  • Ma, Cong;Huang, Jie;Zhong, Yi Tang;Xu, Kang Zhen;Song, Ji Rong;Zhang, Zhao
    • Bulletin of the Korean Chemical Society
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    • 제34권7호
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    • pp.2086-2092
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    • 2013
  • Two new high-nitrogen energetic compounds $ZTO{\cdot}2H_2O$ and $ZTO(phen){\cdot}H_2O$ have been synthesized (where ZTO = 4,4-azo-1,2,4-triazol-5-one and phen = 1,10-phenanthroline). The crystal structure, elemental analysis and IR spectroscopy are presented. Compound 1 $ZTO{\cdot}2H_2O$ crystallizes in the orthorhombic crystal system with space group Pnna and compound 2 $ZTO(phen){\cdot}H_2O$ in the triclinic crystal system with space group P-1. In $ZTO(phen){\cdot}H_2O$, there is intermolecular hydrogen bonds between the -NH group of ZTO molecule (as donor) and N atom of phen molecule (as acceptor). Thermal decomposition process is studied by applying the differential scanning calorimetry (DSC) and thermo thermogravimetric differential analysis (TG-DTG). The DSC curve shows that there is one exothermic peak in $ZTO{\cdot}2H_2O$ and $ZTO(phen){\cdot}H_2O$, respectively. The critical temperature of thermal explosion ($T_b$) for $ZTO{\cdot}2H_2O$ and $ZTO(phen){\cdot}H_2O$ is $282.21^{\circ}C$ and $195.94^{\circ}C$, respectively.

NR-BR 기반 고무소재에서 폴리부타디엔의 C-C 겔 함량과 물리기계적, 유변학적 특성 사이의 상호관계 (Correlation between Physico-Mechanical and Rheological Properties of Rubber Compounds Based on NR-BR with C-C Gel Content in Polybutadiene)

  • Ganjali, Saeed Taghvaei;Motiee, Fereshteh;Tabatabaie, Zohreh Ghazi
    • 폴리머
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    • 제38권4호
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    • pp.425-433
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    • 2014
  • In this study, microstructure and gel content (C-C) of polybutadiene rubber (PBR) were investigated using various techniques including ASTM D 3616, attenuated total reflectance Fourier transform infrared spectrometry (ATR FTIR), differential scanning calorimetry (DSC) and nuclear magnetic resonance spectroscopy (NMR). The ATR FTIR spectra of the samples were investigated to determine the cis, trans, 1, 2-vinyl and the C-C gel content in PBR. The absorbance ratios of specific peaks in different grades of PBR were correlated with the C-C gel content measured by the ATR FTIR techniques. Physico-mechanical and rheological properties of rubber compounds based on BR with various amounts of gel were determined. The results showed that there is an acceptable correlation between these properties and the C-C gel content of PBR.

지속적 농업을 위한 고성능 토양의 개발 연구-I. 계분 및 돈분퇴비의 연용이 방울토마토(Lycopersicum esculentum var. cerasiforme)의 생육 및 토양의 이화학성에 미치는 영향 (Study on the Improvement of Soil for High Efficient and Sustainable Agriculture-I. Effect of Repeated Application of Chicken and Pig Manure Composts on Tomato Growth and Soil Physico-chemical Properties)

  • 조성현;이인복;장기운
    • Applied Biological Chemistry
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    • 제41권6호
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    • pp.451-456
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    • 1998
  • 지속적농업을 위한 고성능토양을 개발하기 위하여 방울토마토를 공시작물로 계분 및 돈분퇴비를 3년간 연용하면서 방울토마토의 생육 및 수량, 그리고 연용후 토양이화학성을 조사하였다. 계분 및 돈분퇴비의 사용량과 시용 횟수가 증가할수록 토마토의 생육량 및 과실수량은 유의성 있게 증가하였으며, 뚜렷한 경향은 없으나 대체로 과실의 당도와 과실 개체당 중량 역시 증가하는 경향을 보였다. 그러나 계분 및 돈분퇴비만 사용할 경우 가비중과 경도는 현저히 낮고 공극율은 높았으며, 유기물과 치환성 칼륨의 함량은 높은 반면 치환성 칼슘의 함량이 낮아 일부 토양의 물리성과 화학성이 적정범위에 미달하거나 초과하는 불균형이 나타났다. 결론적으로 퇴비와 화학비료의 조화있는 활용을 통한 지력증진이 필요하다.

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The Enhanced Physico-Chemical and Electrochemical Properties for Surface Modified NiO Cathode for Molten Carbonate Fuel Cells (MCFCs)

  • Choi, Hee Seon;Kim, Keon;Yi, Cheol-Woo
    • Bulletin of the Korean Chemical Society
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    • 제35권5호
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    • pp.1305-1311
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    • 2014
  • The nickel oxide, the most widely used cathode material for the molten carbonate fuel cell (MCFC), has several disadvantages including NiO dissolution, poor mechanical strength, and corrosion phenomena during MCFC operation. The surface modification of NiO with lanthanum maintains the advantages, such as performance and stability, and suppresses the disadvantages of NiO cathode because the modification results in the formation of $LaNiO_3$ phase which has high conductivity, stability, and catalytic activity. As a result, La-modified NiO cathode shows low NiO dissolution, high degree of lithiation, and mechanical strength, and high cell performance and catalytic activity in comparison with the pristine NiO. These enhanced physico-chemical and electrochemical properties and the durability in marine environment allow MCFC to marine application as a auxiliary propulsion system.

Status and changes in physico-chemical properties of soil in Chungcheongnam-do

  • Yun-Gu Kang;Sung-Jin Park;Jae-Han Lee;Jin-Hyuk Chun;Jun-Young Lee;Taek-Keun Oh
    • 농업과학연구
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    • 제49권2호
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    • pp.239-247
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    • 2022
  • The physico-chemical properties of agricultural soil are factors that affect crop productivity and soil fertility. In Korea, agricultural environment change surveys have been conducted every four years since 1999. The purpose of this study is to investigate the status and changes in the physico-chemical properties of agricultural soil in Chungcheongnam-do. Samples were collected from the exact location of the aforementioned environment survey, and environmental variables (land use, type of crop cultivated) were investigated in relation to the samples. Soil collection was conducted using a core sampler and a single gouge auger. The bulk density of the soil generally increased up to a depth of sampling of 40 cm but decreased thereafter to a depth of 60 cm. Additionally, the bulk density was highest in the upland soil case and stood at 1.59 g·cm-3, while the lowest value of 1.52 g·cm-3 was obtained from orchard soil samples. Conversely, the porosity and moisture gradually decreased at soil depths of 0 - 40 cm and increased at depths of 40 - 60 cm. Most of the soil chemical properties generally decreased with an increase the soil depth from 0 to 70 cm, but electrical conductivity (EC) increased up to a depth of 40 cm. Therefore, it is judged that it is necessary to lower the bulk density by supplying organic matter for agricultural land in Chungcheongnam-do.

계분 및 돈분퇴비의 연용에 의한 토양의 물리화학성 변화 (Changes of Soil Physico-chemical Properties by Repeated Application of Chicken and Pig Manure Compost)

  • 장기운;조성현;곽정하
    • 유기물자원화
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    • 제7권1호
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    • pp.23-30
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    • 1999
  • 계분과 돈분퇴비의 연용에 따른 토양의 이화학적 특성을 검토하기 위하여 0~120 Mg/ha 범위의 퇴비를 3년간 연용하였다. 토양의 pH는 시험전 7.1에서 계분 및 돈분퇴비 3년 연용후 6.4~6.9 수준으로 낮아졌으며, 양이온치환용량(CEC)은 퇴비시용에 따라 무비구에 비해 증가하였으나, 연용에 의해 감소되는 경향을 보였다. 치환성양이온함량은 3년 연용후 현저히 증가되었으며, 전기전도도(EC)는 돈분 120Mg/ha 처리구에서 최대 1.25 ds/m 수준까지 높아졌다. 퇴비의 연용에 의해 경도, 용적밀도가 낮아지고, 토색이 짙어져 암갈색을 띠는반면, 공극율은 증가하였다. 계분 및 돈분퇴비를 3년간 연용한 결과 1년, 2년 시용시 돈분퇴비 처리구가 계분 처리구에 비해 토양 중 더 많은 양분축적을 보였으나 3년 연용시에는 큰 차이가 없는 것으로 나타났다.

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도시하수(都市下水)Sludge의 시용(施用)이 토양이화학성(土壤理化學性) 및 중금속(重金屬) 이동 (移動)에 미치는 영향(影響) (Effect of municipal sewage sludge application on the change of physico-chemical properties and contents of heavy metals in soils)

  • 최정;장상문;이동훈;최충렬;박선도
    • 한국환경농학회지
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    • 제17권2호
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    • pp.170-173
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    • 1998
  • 신천하수종말처리장에서 발생한 슬러지를 처리별로 시용한 다음 토양의 이화학성(理化學性)과 중금속 함량변화를 조사하였다. 슬러지 시용량이 증가함에 따라 질소, 인산 및 무기염류의 함량이 증가하는 것으로 나타 났으며, 토양의 입단화, 공극률 및 투수성이 증가하였으며 경도는 감소하였다. 중금속 함량은 Cr, Zn의 경우 약간의 증가를 보였으며,함류량이 적어 시용량이 증가하여도 함량에 차이가 없으며, 하층으로 이동하거나 용탈하지 않는 것으로 나타났다. Sludge중 중금속 함량이 매우 낮음으로 sludge의 처리가 토양 중금속 함량에 별다른 영향을 주지 않았다.따라서 토양의 하부(下部)로 이동하는 현상도 나타나지 않았다.

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