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Absolute Stability Boundaries of Clathrate Hydrates of Cubic Structure II 立方结构包合物水合物的绝对稳定性边界2
Journal of Supramolecular Chemistry Pub Date : 2002-08-01 DOI: 10.1016/S1472-7862(03)00062-5
V. Belosludov, T. Inerbaev, R. Belosludov, J. Kudoh, Y. Kawazoe
{"title":"Absolute Stability Boundaries of Clathrate Hydrates of Cubic Structure II","authors":"V. Belosludov, T. Inerbaev, R. Belosludov, J. Kudoh, Y. Kawazoe","doi":"10.1016/S1472-7862(03)00062-5","DOIUrl":"https://doi.org/10.1016/S1472-7862(03)00062-5","url":null,"abstract":"","PeriodicalId":100833,"journal":{"name":"Journal of Supramolecular Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2002-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77887541","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Clathrate hydrates of cross-linked tetraisoamylammonium polyacrylates 交联四异戊胺聚丙烯酸酯的笼形物水合物
Journal of Supramolecular Chemistry Pub Date : 2002-08-01 DOI: 10.1016/S1472-7862(03)00064-9
I. S. Terekhova, V. L. Bogatyryov, Yu. A. Dyadin
{"title":"Clathrate hydrates of cross-linked tetraisoamylammonium polyacrylates","authors":"I. S. Terekhova, V. L. Bogatyryov, Yu. A. Dyadin","doi":"10.1016/S1472-7862(03)00064-9","DOIUrl":"https://doi.org/10.1016/S1472-7862(03)00064-9","url":null,"abstract":"","PeriodicalId":100833,"journal":{"name":"Journal of Supramolecular Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2002-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81948127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
The Next Generation of Hydrate Prediction: An Overview 下一代水合物预测综述
Journal of Supramolecular Chemistry Pub Date : 2002-08-01 DOI: 10.1016/S1472-7862(03)00063-7
A.L. Ballard , E.D. Sloan Jr.
{"title":"The Next Generation of Hydrate Prediction: An Overview","authors":"A.L. Ballard ,&nbsp;E.D. Sloan Jr.","doi":"10.1016/S1472-7862(03)00063-7","DOIUrl":"https://doi.org/10.1016/S1472-7862(03)00063-7","url":null,"abstract":"<div><p><span>The van der Waals and Platteeuw hydrate equation of state, coupled with the </span>classical thermodynamic<span> equation for hydrates, has been used in the prediction of hydrate formation for over 40 years. The standard state used in these equations is a hypothetical empty hydrate lattice. In part I of this series, we proposed an alternative derivation of these equations using a different standard state. The new hydrate equations were shown to be simpler to use. In part II of this series, we proposed an aqueous phase model tailored specifically for the presence of hydrate inhibitors such as salts and methanol in the aqueous phase. Part III provides a prescription for the incorporation of the new hydrate and aqueous phase models into a multi-phase Gibbs energy minimization program (CSMGem). Part IV compares predictions from the CSMGem program with four other commercially available programs. In this paper, we give a brief overview of each of the papers in the series, discussing the non-ideal solid solution hydrate model, incorporation of all fugacity models using the Gibbs energy minimization technique, and overall results of the CSMGem program.</span></p></div>","PeriodicalId":100833,"journal":{"name":"Journal of Supramolecular Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2002-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1472-7862(03)00063-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72112013","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 67
Layer and chain structures in the co-Crystals of 18-Crown-6 with aromatic thiosemicarbazide derivatives 18-冠-6与芳香族氨基硫脲衍生物共晶体中的层和链结构
Journal of Supramolecular Chemistry Pub Date : 2002-08-01 DOI: 10.1016/S1472-7862(03)00051-0
Yurii A Simonov , Marina S Fonari , Janusz Lipkowski , Edward V Ganin , Arkadii A Yavolovskii
{"title":"Layer and chain structures in the co-Crystals of 18-Crown-6 with aromatic thiosemicarbazide derivatives","authors":"Yurii A Simonov ,&nbsp;Marina S Fonari ,&nbsp;Janusz Lipkowski ,&nbsp;Edward V Ganin ,&nbsp;Arkadii A Yavolovskii","doi":"10.1016/S1472-7862(03)00051-0","DOIUrl":"https://doi.org/10.1016/S1472-7862(03)00051-0","url":null,"abstract":"<div><p>The crystal structures of 1:2 binary complexes of 18-crown-6 with two thiosemicarbazide derivatives, phenylthiosemicarbazide (<strong>PH</strong>), (<strong>1</strong>) and quinoline thiosemicarbazide (<strong>QH</strong>), (<strong>2</strong>) are reported. Compound <strong>1</strong> displays a layered structure formed by the association of <strong>PH</strong> zigzag chains and crown molecules. In compound <strong>2</strong> centrosymmetric <strong>QH</strong> dimers alternate with the crown spacers in the chains. Both structures are sustained by N–H<sup>…</sup>O and N–H<sup>…</sup><span>S hydrogen bonds.</span></p></div>","PeriodicalId":100833,"journal":{"name":"Journal of Supramolecular Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2002-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1472-7862(03)00051-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72112019","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Formation and Decomposition Mechanisms for Clathrate Hydrates 包合物水合物的形成和分解机制
Journal of Supramolecular Chemistry Pub Date : 2002-08-01 DOI: 10.1016/S1472-7862(03)00070-4
John S Tse, Dennis D Klug
{"title":"Formation and Decomposition Mechanisms for Clathrate Hydrates","authors":"John S Tse,&nbsp;Dennis D Klug","doi":"10.1016/S1472-7862(03)00070-4","DOIUrl":"https://doi.org/10.1016/S1472-7862(03)00070-4","url":null,"abstract":"<div><p><span>Large-scale nanosecond classical molecular dynamics calculations have been employed to simulate initial clathrate hydrate formation. Preferential formation of small (5</span><sup>12</sup>) cages in the initial stages of clathrate formation is not found. This observation is compared to the recent NMR observations on the formation of small cages preceding the crystallization process. The result seems to support experimental observations that the formation of structure II SF<sub>6</sub><span> hydrate does not require occupation of small cages. The decomposition mechanism of gas hydrates has been investigated using classical molecular dynamics. The ‘preservation effect’ that inhibits decomposition of gas hydrates at temperatures above its thermodynamic melting or decomposition points may be explained with a phenomenological model assuming the formation of a thin ice crust layer.</span></p></div>","PeriodicalId":100833,"journal":{"name":"Journal of Supramolecular Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2002-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1472-7862(03)00070-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72112031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 30
Cationic guests in extended anionic C-methylcalix[4]resorcinarene-inorganic frameworks 扩展阴离子C-甲基杯[4]间苯二酚芳烃无机骨架中的阳离子客体
Journal of Supramolecular Chemistry Pub Date : 2002-08-01 DOI: 10.1016/S1472-7862(03)00066-2
Philip O. Brown , Gary D. Enright , John A. Ripmeester
{"title":"Cationic guests in extended anionic C-methylcalix[4]resorcinarene-inorganic frameworks","authors":"Philip O. Brown ,&nbsp;Gary D. Enright ,&nbsp;John A. Ripmeester","doi":"10.1016/S1472-7862(03)00066-2","DOIUrl":"https://doi.org/10.1016/S1472-7862(03)00066-2","url":null,"abstract":"<div><p>Under acidic conditions and in the presence of appropriate inorganic ions<span>, bipyridyl-type molecules will self-assemble with C-methylcalix[4]resorcinarene to yield a host–guest supramolecular structure in which the resorcinarene adopts the open boat conformation, with the resorcinarene chains linked by the inorganic ions, and bipyridinium-type molecules included as guests that do not interact specifically with the host.</span></p></div>","PeriodicalId":100833,"journal":{"name":"Journal of Supramolecular Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2002-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1472-7862(03)00066-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72112032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 15
Miscibility Studies on Amphiphilic Calix[4]arene–Cholesterol mixed Films 两亲杯[4]芳烃-胆固醇混合膜的相容性研究
Journal of Supramolecular Chemistry Pub Date : 2002-08-01 DOI: 10.1016/S1472-7862(03)00071-6
Patrick Shahgaldian, Jérôme Gualbert, Anthony W Coleman
{"title":"Miscibility Studies on Amphiphilic Calix[4]arene–Cholesterol mixed Films","authors":"Patrick Shahgaldian,&nbsp;Jérôme Gualbert,&nbsp;Anthony W Coleman","doi":"10.1016/S1472-7862(03)00071-6","DOIUrl":"https://doi.org/10.1016/S1472-7862(03)00071-6","url":null,"abstract":"<div><p>The miscibility of three amphiphilic calix[4]arenes, <em>para</em>-dodecanoylcalix[4]arene, 25,27-bis-diethoxyphosphorytetradodecanoyl-calix-[4]-arene and 25,27-bis-dihydroxyphosphoryloxytetradodecanoyl-calix[4]arene in mixed monolayers, with cholesterol has been studied by Langmuir film method and Brewster angle microscopy (BAM).</p></div>","PeriodicalId":100833,"journal":{"name":"Journal of Supramolecular Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2002-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1472-7862(03)00071-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72115746","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Single Crystal Diffraction Studies of Structure I, II and H Hydrates: Structure, Cage Occupancy and Composition 结构I、II和H水合物的单晶衍射研究：结构、笼的占据和组成
Journal of Supramolecular Chemistry Pub Date : 2002-08-01 DOI: 10.1016/S1472-7862(03)00049-2
Konstantin A Udachin, Christopher I Ratcliffe, John A Ripmeester
{"title":"Single Crystal Diffraction Studies of Structure I, II and H Hydrates: Structure, Cage Occupancy and Composition","authors":"Konstantin A Udachin,&nbsp;Christopher I Ratcliffe,&nbsp;John A Ripmeester","doi":"10.1016/S1472-7862(03)00049-2","DOIUrl":"https://doi.org/10.1016/S1472-7862(03)00049-2","url":null,"abstract":"<div><p><span>Recent advances in single crystal X-ray diffraction have allowed this technique to be used as a valuable tool for the analysis of hydrate structure and composition. With detailed analysis of guest disorder, not only are the guest positions clearly defined, but by using the cage occupancy as a free parameter it becomes possible to obtain estimates of hydrate composition from the absolute cage occupancies. In this way, it is found that the small cage in ethane hydrate is weakly occupied (∼5%), something not seen in previous NMR work. The tilt angle between the ethane C–C bond and the equatorial plane of the large cage was found to be 23°, in good agreement with the value of 25.2° found previously from NMR studies. For the structure H hydrate of methylcyclohexane and methane, methane fills both small cavities to about 80% occupancy. For the structure II hydrate of benzene and xenon, the orientation of benzene in the structure II large cage was located, and xenon was confined strictly to the small cage. </span>Tetrahydropyran<span><span> in structure II hydrate was shown to float in a boat conformation on the wall of the large cage. We also report lattice parameters for a number of structure II hydrates determined by single crystal diffraction. A rough trend of </span>unit cell parameter with guest size or volume is illustrated, although it is not as yet clear if there are other correlating factors.</span></p></div>","PeriodicalId":100833,"journal":{"name":"Journal of Supramolecular Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2002-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1472-7862(03)00049-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72115748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 122
New organophosphorus calix[4]arene ionophores for trivalent lanthanide and actinide cations 用于三价镧系和锕系阳离子的新有机磷杯[4]芳烃离子载体
Journal of Supramolecular Chemistry Pub Date : 2002-08-01 DOI: 10.1016/S1472-7862(03)00052-2
L. I. Atamas’, O. Klimchuk, V. Rudzevich, V. V. Pirozhenko, V. Kalchenko, I. Smirnov, V. Babain, T. Efremova, A. Varnek, G. Wipff, F. Arnaud-Neu, M. Roch, M. Saadioui, V. Böhmer
{"title":"New organophosphorus calix[4]arene ionophores for trivalent lanthanide and actinide cations","authors":"L. I. Atamas’, O. Klimchuk, V. Rudzevich, V. V. Pirozhenko, V. Kalchenko, I. Smirnov, V. Babain, T. Efremova, A. Varnek, G. Wipff, F. Arnaud-Neu, M. Roch, M. Saadioui, V. Böhmer","doi":"10.1016/S1472-7862(03)00052-2","DOIUrl":"https://doi.org/10.1016/S1472-7862(03)00052-2","url":null,"abstract":"","PeriodicalId":100833,"journal":{"name":"Journal of Supramolecular Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2002-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76438763","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 43
Journal of Supramolecular Chemistry Pub Date : 2002-08-01 DOI: 10.1016/S1472-7862(03)00058-3
D.V. Soldatov
{"title":"","authors":"D.V. Soldatov","doi":"10.1016/S1472-7862(03)00058-3","DOIUrl":"https://doi.org/10.1016/S1472-7862(03)00058-3","url":null,"abstract":"","PeriodicalId":100833,"journal":{"name":"Journal of Supramolecular Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2002-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1472-7862(03)00058-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72112964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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