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Geometry-based simulation of the hydration of small molecules 小分子水合作用的几何模拟
PhysChemComm Pub Date : 2000-01-01 DOI: 10.1039/B003723K
T. H. Plumridge, G. Steel, R. Waigh
{"title":"Geometry-based simulation of the hydration of small molecules","authors":"T. H. Plumridge, G. Steel, R. Waigh","doi":"10.1039/B003723K","DOIUrl":"https://doi.org/10.1039/B003723K","url":null,"abstract":"The behaviour of water structure-makers and breakers is of practical importance in protein folding in aqueous solution (G. Nemethy, Angew. Chem., Intl. Ed. Engl., 1967, 6, 195), but the mechanism for this process is not fully understood (K. A. T. Silverstein, A. D. J. Haymet and K. A. Dill, J. Am. Chem. Soc., 1998, 120, 3166). A computer simulation has been developed, of water structure around solutes, using only hydrogen bond geometry data rather than traditional forcefield methods. The simulation builds networks of hydrogen bonded water around structure-makers such as sulfate and phosphate, but not around structure-breakers such as urea and guanidinium. We have tested the software with a preliminary set of 17 varying solutes and our results are generally consistent with existing practical data","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2000-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85852101","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: 19
Sedimentation equilibria of colloidal hard rod dispersions 胶体硬棒分散体的沉降平衡
PhysChemComm Pub Date : 1999-01-01 DOI: 10.1039/A905089B
R. Allen, D. Goulding, J. Hansen
{"title":"Sedimentation equilibria of colloidal hard rod dispersions","authors":"R. Allen, D. Goulding, J. Hansen","doi":"10.1039/A905089B","DOIUrl":"https://doi.org/10.1039/A905089B","url":null,"abstract":"The concentration profiles of suspensions of cylindrical rods in a gravitational field are calculated within Onsager theory and its Parsons-Lee extension. The calculated profiles are very sensitive to the aspect ratio, for a given volume of the rods.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76225393","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: 3
Carotenoid mediated B800–B850 coupling in LH2 类胡萝卜素介导LH2中B800-B850偶联
PhysChemComm Pub Date : 1999-01-01 DOI: 10.1039/A903172C
B. Krueger, G. Scholes, I. Gould, G. Fleming
{"title":"Carotenoid mediated B800–B850 coupling in LH2","authors":"B. Krueger, G. Scholes, I. Gould, G. Fleming","doi":"10.1039/A903172C","DOIUrl":"https://doi.org/10.1039/A903172C","url":null,"abstract":"Ab initio calculations of the excited state properties of a portion of the light harvesting 2 complex consisting of a supermolecule of two B850 bacteriochlorophyll (BChl), one B800 BChl, and one rhodopin glucoside carotenoid show significant mixing between the BChl and carotenoid states. Calculation of the B800–B850 coulombic coupling, through the transition density cube method, both with and without the carotenoid reveal that the carotenoid affects an increase in the B800–B850 coupling via an indirect (superexchange) mechanism. This carotenoid-mediated coupling explains a portion of the difference between the B800–B850 energy transfer rate determined experimentally and through traditional (Forster) calculations.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87133754","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: 13
The formation of enantiospecific phases on a Cu{110} surface Cu{110}表面对映体相的形成
PhysChemComm Pub Date : 1999-01-01 DOI: 10.1039/A905986E
Qiao Chen, Chang-Woo Lee, D. Frankel, N. Richardson
{"title":"The formation of enantiospecific phases on a Cu{110} surface","authors":"Qiao Chen, Chang-Woo Lee, D. Frankel, N. Richardson","doi":"10.1039/A905986E","DOIUrl":"https://doi.org/10.1039/A905986E","url":null,"abstract":"Both R- and S-phenylglycine and a quantitatively well defined mixture of the two enantiomers have been studied on Cu{110} surfaces. At saturation coverage, the molecules form well ordered, chiral structures with a chiral unit cell which ensures that the LEED patterns of the two enantiomers are readily differentiated. Comparison is made with analogous structures observed for the non-chiral species glycine and R-, S-alanine adsorbed on Cu{110}.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75039071","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: 20
Surface dilational behaviour of spread dipalmitoyl phosphatidyl glycerol monolayers 扩散双棕榈酰磷脂酰甘油单层膜的表面扩张行为
PhysChemComm Pub Date : 1999-01-01 DOI: 10.1039/A906516D
R. Wüstneck, P. Enders, N. Wüstneck, U. Pison, R. Miller, D. Vollhardt
{"title":"Surface dilational behaviour of spread dipalmitoyl phosphatidyl glycerol monolayers","authors":"R. Wüstneck, P. Enders, N. Wüstneck, U. Pison, R. Miller, D. Vollhardt","doi":"10.1039/A906516D","DOIUrl":"https://doi.org/10.1039/A906516D","url":null,"abstract":"The stress relaxation process in spread dipalmitoyl phosphatidyl glycerol (DPPG) monolayers was investigated by using the pendant drop technique as a microfilm balance in combination with the axisymmetric drop shape analysis. The stress relaxation caused by a transient drop volume change was analysed by a new model, which takes into account material inhomogeneity by means of a distribution of relaxation γ. The surface pressure decay in the DPPG monolayers at 35 and 40 °C is governed by 2 main relaxation γ. One is of the order of 20 s, the other one is in the range of 200-600 s. The pi/A isotherms, the surface dilational modulus, and the higher relaxation γ are influenced by temperature and by the presence of electrolyte in the subphase; 0.15 mol dm-3 NaCl yields a smaller area demand per molecule in the monolayer. Harmonic oscillation experiments were carried out and the dilational elasticities and viscosities were determined for different frequencies in the range between the two main relaxation γ. Both, elasticities and viscosities, depend on frequency. The surface rheological behaviour is structural viscous, i.e. high viscosities at small frequencies, which decrease at faster deformations. The results are related to the surface dilational rheological behaviour of DPPC monolayers","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89211648","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
A sufficient condition for the angle parameter of the complex dilatation transformation 复膨胀变换角度参数的一个充分条件
PhysChemComm Pub Date : 1999-01-01 DOI: 10.1039/A900479C
Meishan Zhao, S. Rice
{"title":"A sufficient condition for the angle parameter of the complex dilatation transformation","authors":"Meishan Zhao, S. Rice","doi":"10.1039/A900479C","DOIUrl":"https://doi.org/10.1039/A900479C","url":null,"abstract":"We discuss a sufficient condition for the determination of the angle parameter of the complex dilatation transformation that is often used for the location of dynamical resonances. We show, as one example, that the proposed condition yields the exact value of this angle parameter for the case of a harmonic potential. The formulation of the sufficient condition permits it to be used for general potentials. We illustrate the utility of the proposed method by calculating the location of the resonance supported by a potential introduced in a model study by Moiseyev, Certain and Weinhold. The results obtained are very close to, but more accurate than, those previously reported, and they are obtained with less computational effort.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81960462","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
Ion sputtering as a probe of liquid surfaces 离子溅射作为液体表面的探针
PhysChemComm Pub Date : 1999-01-01 DOI: 10.1039/A907932G
M. Gleeson, T. Nuver, J. Lourenço, A. Moutinho, J. Los, A. Kleyn
{"title":"Ion sputtering as a probe of liquid surfaces","authors":"M. Gleeson, T. Nuver, J. Lourenço, A. Moutinho, J. Los, A. Kleyn","doi":"10.1039/A907932G","DOIUrl":"https://doi.org/10.1039/A907932G","url":null,"abstract":"We have measured the energy and angular distribution of the ions emitted from a perfluoropolyether liquid polymer surface due to an incident 320 eV Ar+ beam. The anion distributions are comprised almost exclusively of F?. Substantial amounts of high-energy F? recoils are produced, which can be attributed to multiple-collision processes. The production of these high-energy recoils indicates a very open surface structure, which allows hard (small impact parameter) collisions between Ar+ and individual functional groups of the polymer. Scattered Ar+ is only observed for small total scattering angles.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85249084","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
Environmentally benign decomposition of potassium nitrate on zeolites 硝酸钾在沸石上的环境良性分解
PhysChemComm Pub Date : 1999-01-01 DOI: 10.1039/A902666E
B. Shen, Y. Chun, J. Zhu, Ying Wang, Zhen‐Long Wu, J. Xia, Qin-hua Xu
{"title":"Environmentally benign decomposition of potassium nitrate on zeolites","authors":"B. Shen, Y. Chun, J. Zhu, Ying Wang, Zhen‐Long Wu, J. Xia, Qin-hua Xu","doi":"10.1039/A902666E","DOIUrl":"https://doi.org/10.1039/A902666E","url":null,"abstract":"Due to the interaction with support, KNO3 loaded on zeolite NaY began to decompose near 513 K, much lower than that unsupported. Through a special redox process, moreover, the KNO3 can be mainly decomposed at 673 K while the liberation of NOx is suppressed more than 90%.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79594790","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: 2
Ab initio study of the π*â†n electronic transition in formic acid?(water)n (n = l, 2) hydrogen bonded complexes 甲酸?(水)n (n = 1,2)氢键配合物中π* <e:2>†n电子跃迁的从头算研究
PhysChemComm Pub Date : 1999-01-01 DOI: 10.1039/A904105B
G. Velardez, J. Heully, J. Beswick, J. Daudey
{"title":"Ab initio study of the π*â†n electronic transition in formic acid?(water)n (n = l, 2) hydrogen bonded complexes","authors":"G. Velardez, J. Heully, J. Beswick, J. Daudey","doi":"10.1039/A904105B","DOIUrl":"https://doi.org/10.1039/A904105B","url":null,"abstract":"Hydrogen bonded complexes of formic acid with one and two molecules of water have been studied using multiconfigurational SCF and second-order perturbation theory (CASSCF/CASPT2). Equilibrium geometries in the ground electronic state, SO, and vertical S1â†�S0 transition energies have been calculated for the three 1 : 1 complexes, and four 1 : 2 conformers found. The most stable conformers are the six-membered ring structures for the 1 : 1 and 1 : 2 complexes in agreement with previous calculations. All vertical transitions are blue-shifted with respect to the corresponding monomer transition.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74938136","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: 2
Simulating the self-assembly of model membranes 模拟模型膜的自组装
PhysChemComm Pub Date : 1999-01-01 DOI: 10.1039/A906472I
M. Venturoli, B. Smit
{"title":"Simulating the self-assembly of model membranes","authors":"M. Venturoli, B. Smit","doi":"10.1039/A906472I","DOIUrl":"https://doi.org/10.1039/A906472I","url":null,"abstract":"Dissipative particle dynamics simulations are presented of the self assembly of surfactant bilayers. The effect of changes in the chain length and stiffness of the surfactants on the properties of the model membranes are studied. We observe that changes of the stiffness have significant effects if these changes are made close to the head group of the surfactant. If, on the other hand, changes are made at the end of the tail of the surfactant, the properties of the bilayer are similar to the properties of a bilayer consisting of flexible chains.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"1999-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80749209","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: 91
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