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Alexopoulos T Allen C Anderson EW Areti H Banerjee S Beery PD Biswas NN Bujak A Carmony DD Carter T Cole P Choi Y De Bonte RJ Erwin AR Findeisen C Goshaw AT Gutay LJ Hirsch AS Hojvat C Kenney VP Lindsey CS LoSecco JM McMahon T McManus AP Morgan N Nelson KS Oh SH Piekarz J Porile NT Reeves D Scharenberg RP Stampke SR Stringfellow BC Thompson MA Turkot F Walker WD Wang CH Wesson DK 《Physical review letters》1990,64(9):991-994
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Lazarus EA Navratil GA Greenfield CM Strait EJ Austin ME Burrell KH Casper TA Baker DR DeBoo JC Doyle EJ Durst R Ferron JR Forest CB Gohil P Groebner RJ Heidbrink WW Hong R Houlberg WA Howald AW Hsieh C Hyatt AW Jackson GL Kim J Lao LL Lasnier CJ Leonard AW Lohr J La Haye RJ Maingi R Miller RL Murakami M Osborne TH Perkins LJ Petty CC Rettig CL Rhodes TL Rice BW Sabbagh SA Schissel DP Scoville JT Snider RT Staebler GM Stallard BW Stambaugh RD St John HE Stockdale RE Taylor PL Thomas DM 《Physical review letters》1996,77(13):2714-2717
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We present a method for directly locating density-driven phase transitions in multicomponent systems. Phase coexistence conditions are determined through manipulation of a total density probability distribution evaluated over a density range that includes both coexisting phases. Saturation quantities are determined through appropriate averaging of density-dependent mean values of a given property of interest. We discuss how to implement the method in both the grand-canonical and isothermal-isobaric semigrand ensembles. Calculations can be conducted using any of the recently introduced flat-histogram techniques. Here, we combine the general algorithm with a transition-matrix approach to produce an efficient self-adaptive technique for determining multicomponent phase equilibrium properties. To assess the performance of the new method, we generate phase diagrams for a number of binary and ternary Lennard-Jones mixtures. 相似文献
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A computational study of hydration, solution structure, and dynamics in dilute carbohydrate solutions 总被引:1,自引:0,他引:1
We report results from a molecular simulation study of the structure and dynamics of water near single carbohydrate molecules (glucose, trehalose, and sucrose) at 0 and 30 degrees C. The presence of a carbohydrate molecule has a number of significant effects on the microscopic water structure and dynamics. All three carbohydrates disrupt the tetrahedral arrangement of proximal water molecules and restrict their translational and rotational mobility. These destructuring effects and slow dynamics are the result of steric constraints imposed by the carbohydrate molecule and of the ability of a carbohydrate to form stable H bonds with water, respectively. The carbohydrates induce a pronounced decoupling between translational and rotational motions of proximal water molecules. 相似文献
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Nathaniel W. Alcock Adam J. Clarke William Errington Ana Maria Josceanu Peter Moore Simon C. Rawle 《Supramolecular chemistry》2013,25(3-4):281-291
Abstract A series of azamacrocycles which have been N-functionalised with pendent pyridylmethyl-(pyCH2-), bipyridylmethyl-(bipyCH2-) and terpyridylmethyl- (terpyCH2-) arms have been synthesised and characterised, and some of their coordination chemistry with transition metal ions is reported. By attaching the pendent-arms at the 5- rather than the 6-position of the py, bipy and terpy, new ligands are generated which can be used to form polynuclear metal complexes in a controlled and systematic fashion. Fluorescent pH and transition metal ion sensors have been developed by reacting the azamacrocyclic N-pendent bipyCH2 arm(s) with cis-[Ru(bipy)2Cl2], to give macrocycles with up to four attached [Ru(bipy)3]2+ groups. That based on 1,4,7-triazacyclononane (9N3), with three attached [Ru(bipy)3]2+ groups, has a first photo excited state pKa of 7.1, and is a useful fluorescent sensor for physiological pH at below micromolar concentrations. The analogous derivative of cyclam (1,4,8,11-tetraazacyclotetradecane) carrying four [Ru(bipy)3]2+ groups has a first photo excited state pKa of 5.7, allowing kinetic and thermodynamic fluorescence studies of metal ion uptake by an azamacrocycle at neutral pH without complications from protonated species. A pre-organised hexadentate tris(2,2′-bipyridyl) chelating ligand, 1,4,7-tris(2′,2″-bipyridyl-5′-ylmethyl)-1,4,7-triazacyclononane (L) has been developed, and crystal structures of mononuclear complexes [M(LH)]3+ (M = Ru, Cu) are reported. In [M(LH)]3+ the azamacrocyclic N-atoms are non-coordinating to M, but have a very high affinity for a single proton trapped in the macrocyclic cavity. An analogous and potentially nonadentate ligand has been developed based on 9N3 with three N-pendent terpyCH2-arms. 相似文献
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We study clusters formed by water molecules possessing large enough tetrahedrality with respect to their nearest neighbors. Using Monte Carlo simulation of SPC/E water and Voronoi tessellation, we find that regions of lower density than the bulk are formed by accretion of molecules into clusters exceeding a minimum size. Clusters are predominantly linear objects and become less compact as they grow until they reach a size beyond which further accretion is not accompanied by a density decrease. The results suggest that the formation of "icelike" regions in liquid water is cooperative. 相似文献