• 제목/요약/키워드: Molecular hydrogen

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Dynamics of Hydrogen on Si (100)

  • Boland, John J.
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2000년도 제18회 학술발표회 논문개요집
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    • pp.25-25
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    • 2000
  • In this talk we discuss the dynamics of hydrogen on the Si(100)-2xl surface. At room temperature the sticking coefficient for molecular hydrogen on this surface is less than 10sup-12. However, hydrogen molecules desorbing from the surface do not have an excess of energy, suggesting at best a small barrier on the exit channel. These observations have led to speculation about the validity of detailed balance in this system. Here we show that this discrepancy can be explained by considering both the surface-molecule co-ordinate and that associated with the Si-Si dimer bond tiltangle. By preparing the surface dimers with a specific tiltangle we demonstrate that the barrier to adsorption is a function of this angle and that the sticking coefficient dramatically increase for certain angles. The adsorption-desopption dynamics can then be described in terms of a common potential energy hypersurface involving both of these co-ordinates. The implications of these observations are also discussed. The dynamics of adsorbed hydrogen atoms on the Si(100) surface is also described. Paired dangling bonds produced following recombinative hydrogen desorption are mobile at elevated temperatures. Pairs of dangling bonds are observed to dissociate, diffuse, and ultimately recombine. At sufficiently elevated temperatures dangling bond exchange reactions are observed. These data are analyzed in terms of an attractive zone and an effective binding interaction between dangling bonds. Insights that this provides into the nature of surface defects and the localized chemistry that occurs on this surface, are also discussed.

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단세포성 해양남세균 종주를 이용한 광생물학적 수소생산 기술 (Current Status of Photobiological Hydrogen Production Technology Using Unicellular Marine Cyanobacterial Strains)

  • 박종우;김재만;이원호
    • 한국해양학회지:바다
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    • 제14권1호
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    • pp.63-68
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    • 2009
  • 광생물학적 수소생산 잠재력을 가진 다양한 미소생물 가운데, 남세균은 21세기의 수소경제 시대에 적합한 생물군으로 오랫동안 알려져 왔다. 광생물학적으로 수소에너지를 생산하게 될 경우, 해양 단세포성 질소고정 남세균은 남세균류의 하부 분류군들 가운데 가장이상적인 종류의 하나로 평가되고 있다. 단세포성 질소고정 남세균을 이용한 수소생산 기술을 개발하기 위해 반드시 고려해야 할 3가지 사항은 1) 자연계에 존재하는 최우수 수소생산 종주의 확립 2) 광생물학적 수소생산을 뒷받침하는 종주-특이적 최적조건의 탐색 3) 유전학적 방법을 이용한 수소생산 종주의 개량 등이다. 본고에서는 광생물학적 수소생산기술의 상업화를 향한 최근의 연구 개발 추세를 돌아보고, 해양 단세포성 남세균 종주를 이용한 광생물학적 수소생산 기술 분야에서 한국의 세계선도적 지위 확보를 위해서는 향후 10-15년간 집중적인 연구 개발이 절실함을 제안하고자 한다.

분자궤도 함수이론에 의한 니코틴 특이 니트로사민과 핵산염기와의 가능한 상호작용에 관한 연구(I) 니트로소놀니코틴과 그 대사중간물질 (A Study on Possible Interaction between Nicotine-specific Nitrosamines and Nucleic Acid Bases by Molecular Orbital Theory (I) N'-nitrosonornicotine and Its Metabolic Intermediates)

  • 이종달
    • 약학회지
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    • 제26권3호
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    • pp.175-180
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    • 1982
  • The intermediate of N'-nitrosonornicotine may bind to the guanine moiety of a G-C base pair. The hydrogen bond of the base pair may be broken and a new hydrogen bond can form between the intermediate and the guanine. It results in the "short" type of DNA repair.NA repair.

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Riboflavin과 Barbiturate와의 분자간 상호작용 (Molecular Interaction of Riboflavin and Barbiturates)

  • 유병설;이상득;이상종;정현호
    • 약학회지
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    • 제25권4호
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    • pp.167-173
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    • 1981
  • Spectroscopic investigation has been carried out to know the binding mechanism of riboflavin with barbiturates, such as phenobarbital and amobarbital in chloroform solution by using infrared and nuclear magnetic resonance spectra. Phenobarbital and isoalloxazine form a 1:1 cyclic hydrogen bonded dimer through the 3-N imino and the 2-C carbonyl groups of the isoalloxazine ring of the latter, and the 1-N (or 3-N) imino and the 2-C carbonyl groups of the pyrimidine ring of the former. Amobarbital and riboflavin form a 1:1 cyclic hydrogen bonded dimer by the same mode of phenobarbital.

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Docking Study of Biflavonoids, Allosteric Inhibitors of Protein Tyrosine Phosphatase 1B

  • Lee, Jee-Young;Jung, Ki-Woong;Woo, Eun-Rhan;Kim, Yang-Mee
    • Bulletin of the Korean Chemical Society
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    • 제29권8호
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    • pp.1479-1484
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    • 2008
  • Protein tyrosine phosphatase (PTP) 1B is the superfamily of PTPs and a negative regulator of multiple receptor tyrosine kinases (RTKs). Inhibition of protein tyrosine phosphatase 1B (PTP1B) has been proposed as a strategy for the treatment of type 2 diabetes and obesity. Recently, it has been reported that amentoflavone, a biflavonoid extracted from Selaginella tamariscina, inhibited PTP1B. In the present study, docking model between amentoflavone and PTP1B was determined using automated docking study. Based on this docking model and the interactions between the known inhibitors and PTP1B, we determined multiple pharmacophore maps which consisted of five features, two hydrogen bonding acceptors, two hydrogen bonding donors, and one lipophilic. Using receptor-oriented pharmacophore-based in silico screening, we searched the biflavonoid database including 40 naturally occurring biflavonoids. From these results, it can be proposed that two biflavonoids, sumaflavone and tetrahydroamentoflavone can be potent allosteric inhibitors, and the linkage at 5',8''-position of two flavones and a hydroxyl group at 4'-position are the critical factors for their allosteric inhibition. This study will be helpful to understand the mechanism of allosteric inhibition of PTP1B by biflavonoids and give insights to develop potent inhibitors of PTP1B.

Docking Study of Flavonols and Human c-Jun N-terminal Kinase 1

  • Lee, Jee-Young;Jeong, Ki-Woong;Heo, Yong-Seok;Kim, Yang-Mee
    • Bulletin of the Korean Chemical Society
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    • 제31권8호
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    • pp.2147-2150
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    • 2010
  • c-Jun N-terminal kinase 1 (JNK1) is involved in apoptosis, cell differentiation and proliferation. It has been reported that a flavonol, quercetin, induces cell apoptosis and JNK inhibition. In order to understand the interactions of quercetin and JNK1, we performed receptor-oriented pharmacophore based in silico screening and determined a binding model of human JNK1 and quercetin at the ATP binding site of JNK1. 5-OH of A-ring and carbonyl oxygen of C-ring of quercetin participated in hydrogen bonding interactions with backbone of E109 and M111. Additionally, 3'-OH of quercetin formed a hydrogen bond with backbone of I32. One hydrophobic interaction is related on the binding of quercetin to JNK1 with I32, N114, and V158. Based on this model, we conducted a docking study with other 8 flavonols to find possible flavonoids inhibitors of JNK1. We proposed that one flavonols, rhamnetin, can be a potent inhibitor of JNK and 5-OH of A-ring and 3'-OH of B-ring of flavonols are the essential features for JNK1 inhibition.

MODEL CALCULATIONS OF THE UV - EXCITED MOLECULAR HYDROGEN IN INTERSTELLAR CLOUDS

  • Lee, Dae-Hee;Pak, Soo-Jong;Seon, Kwang-Il
    • 천문학논총
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    • 제20권1호
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    • pp.7-10
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    • 2005
  • We have calculated 2448 interstellar cloud models to investigate the formation and destruction of high rotational level $H_2$ according to the combinations of five physical conditions: the input UV intensity, the $H_2$ column density, cloud temperature, total density, and the $H_2$ formation rate efficiency. The models include the populations of all the accessible states of $H_2$ with the rotational quantum number J < 16 as a function of depth through the model clouds, and assume that the abundance of $H_2$ is in a steady state governed primarily by the rate of formation on the grain surfaces and the rates of destruction by spontaneous fluorescent dissociation following absorption in the Lyman and Werner band systems. The high rotational levels J = 4 and J = 5 are both populated by direct formation into these levels of newly created molecules, and by pumping from J = 0 and J = 1, respectively The model results show that the high rotational level ratio N(4)/N(0) is proportional to the incident UV intensity, and is inversely proportional to the $H_2$ molecular fraction, as predicted in theory.