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51.
William A. Steele 《Molecular physics》2013,111(3):723-739
The equilibrium force-torque correlation ?Nf? is studied, first for a general fluid in which the intermolecular potential is expanded in generalized spherical harmonics, and then for the specific case of homonuclear diatomic molecules. If coordinate axes are taken with z axis parallel to the 12 intermolecular vector, it is shown that two (and only two) elements of the tensor are non-zero : ?nx (12)fy (12)? = -?ny (12)fx (12)?. For the linear molecule, these elements are evaluated in the limit of zero density for the atom-atom model of the potential. Example calculations are done, numerically for finite L (where L is the length of the diatomic molecule) and analytically in the limit of small L. 相似文献
52.
53.
O. V. Yakubovich I. M. Steele D. Atencio L. A. Menezes N. V. Chukanov 《Crystallography Reports》2008,53(5):764-770
The crystal structure of a novel variety {[(Mg0.81Fe0.19)(H2O)6](H2O)4}{(UO2)[(P0.67As0.33)O4]}2 of the mineral saléeite is determined using X-ray diffraction (Bruker Smart diffractometer, λMoK α, graphite monochromator, 2θmax = 56.62°, R = 0.0321 for 2317 reflections, T = 100 K). The main crystal data are as follows: a = 6.952(6) Å, b = 19.865(5) Å, c = 6.969(2) Å, β = 90.806(4)°, space group P121/n1, Z = 2, and ρcalcd = 3.34 g/cm3. It is shown that the structure is formed by alternating (along the [010] direction) anionic layers, which are composed of uranium bipyramids and T(P,As) tetrahedra, and cation layers consisting of M(Mg,Fe) octahedra and water molecules, which are joined through a system of asymmetric hydrogen bonds. The hydrogen atoms are located, the scheme of hydrogen bonds is established, and their geometric characteristics are calculated. 相似文献
54.
Stabilized wave segments in the photosensitive Belousov-Zhabotinsky reaction are directionally controlled with intensity gradients in the applied illumination. The constant-velocity waves behave like self-propelled particles, and multiple waves interact via an applied interaction potential. Alignment arises from the intrinsic properties of the interacting waves, leading to processional and rotational behavior. 相似文献
55.
F. Emich H. Bolland Steele Grant J. Donau und F. Pilch 《Fresenius' Journal of Analytical Chemistry》1911,50(8):500-504
Ohne Zusammenfassung 相似文献
56.
Speciation and Structural Properties of Hydrothermal Solutions of Sodium and Potassium Sulfate Studied by Molecular Dynamics Simulations 下载免费PDF全文
Dr. Joachim Reimer Prof. Dr. Frédéric Vogel Prof. Dr. Matthew Steele‐MacInnis 《Chemphyschem》2016,17(10):1446-1453
Aqueous solutions of salts at elevated pressures and temperatures play a key role in geochemical processes and in applications of supercritical water in waste and biomass treatment, for which salt management is crucial for performance. A major question in predicting salt behavior in such processes is how different salts affect the phase equilibria. Herein, molecular dynamics (MD) simulations are used to investigate molecular‐scale structures of solutions of sodium and/or potassium sulfate, which show contrasting macroscopic behavior. Solutions of Na?SO4 exhibit a tendency towards forming large ionic clusters with increasing temperature, whereas solutions of K?SO4 show significantly less clustering under equivalent conditions. In mixed systems (NaxK2?xSO4), cluster formation is dramatically reduced with decreasing Na/(K+Na) ratio; this indicates a structure‐breaking role of K. MD results allow these phenomena to be related to the characteristics of electrostatic interactions between K+ and SO42?, compared with the analogous Na+?SO42? interactions. The results suggest a mechanism underlying the experimentally observed increasing solubility in ternary mixtures of solutions of Na?K?SO4. Specifically, the propensity of sodium to associate with sulfate, versus that of potassium to break up the sodium–sulfate clusters, may affect the contrasting behavior of these salts. Thus, mutual salting‐in in ternary hydrothermal solutions of Na?K?SO4 reflects the opposing, but complementary, natures of Na?SO4 versus K?SO4 interactions. The results also provide clues towards the reported liquid immiscibility in this ternary system. 相似文献
57.
Alessandro Arlotto Elchanan Mossel J. Michael Steele 《Random Structures and Algorithms》2016,49(2):235-252
Given a sequence of independent random variables with a common continuous distribution, we consider the online decision problem where one seeks to minimize the expected value of the time that is needed to complete the selection of a monotone increasing subsequence of a prespecified length n. This problem is dual to some online decision problems that have been considered earlier, and this dual problem has some notable advantages. In particular, the recursions and equations of optimality lead with relative ease to asymptotic formulas for mean and variance of the minimal selection time. © 2016 Wiley Periodicals, Inc. Random Struct. Alg., 49, 235–252, 2016 相似文献
58.
Gao Feng Ivan Djordjevic Vishal Mogal Richard O'Rorke Oleksandr Pokholenko Terry W. J. Steele 《Macromolecular bioscience》2016,16(7):1072-1082
Development of bioadhesive formulations for tissue fixation remains a challenge. The major drawbacks of available bioadhesives are low adhesion strength, toxic byproducts, and complexity of application onto affected tissues. In order to address these problems, this study has developed a hydrogel bioadhesive system based on poly amido amine (PAMAM) dendrimer, grafted (conjugated) with UV‐sensitive, 4‐[3‐(trifluoromethyl)‐3H‐diazirin‐3‐yl] benzyl bromide (PAMAM‐g‐diazirine). This particular diazirine molecule can be grafted to the surface amine groups of PAMAM in a one‐pot synthesis. Diazirine functionalities are carbene precursors that form covalent crosslinks with hydrated tissues after low‐power UV activation without necessity of free‐radical initiators. The rheological properties and adhesion strength to ex vivo tissues are highly controllable depending on diazirine grafting, hydrogel concentration, and UV dose intensity fitting variety types of tissues. Covalent bonds at the tissue/bioadhesive interface provide robust adhesive and mechanical strength in a highly hydrated environment. The free flowing hydrogel conversion to elastic adhesive after UV activation allows intimate contact with the ex vivo swine tissue surfaces with low in vitro cytotoxicity observed, making it a promising bioadhesive formulation toward clinical applications.
59.
A new algorithm is presented that allows for the determination of bulk liquid and vapor densities from a two-phase Molecular Dynamics (2phiMD) simulation. This new method does not use any arbitrary cutoffs for phase definitions; rather it uses single-phase simulations as a self-consistency check. The method does not use any spatial bins for generating histograms of local properties, thereby avoiding the statistical issues associated with bins. Finally, it allows one to approach very close to the critical point. The new method utilizes Voronoi tessellations to determine the molecular volume of every point at every instance in a molecular dynamics simulation. Since the molecular volume is calculated throughout the simulation, statistical parameters such as the average molecular volume and average molecular variance are easy to obtain. To define the phases, the normalized variance of the molecular volume from 1phiMD and 2phiMD is used as a self-consistency check. The new method gives new insight into the nature of the near-subcritical fluid. The critical properties from this analysis are T(c) = 1.293 and rho(c) = 0.313. Direct simulation of the two-phase system was performed up to a temperature of 1.292. The results show excellent agreement to experimental results and Gibbs Ensemble Monte Carlo for coexisting densities. We see that well below the critical temperature, some particles are neither liquid nor vapor. These interfacial particles are primarily, but not exclusively, concentrated at the bulk interface. However, as we approach the critical point, some particles are considered both liquid and vapor. These interfacial particles are distributed through the system. 相似文献
60.
Susobhan Biswas Saikat Sarkar Ian M. Steele Sougata Sarkar Golam Mostafa Bijali Bikash Bhaumik Kamalendu Dey 《Polyhedron》2007
The reaction of phenylmercury(II) acetate and cadmium(II) acetate with a refluxed solution of diacetylmonoxime and morpholine N-thiohydrazide formed a novel phenylmercury(II) complex, [PhHg(Hdammthiol)] (1) and a cadmium(II) complex, [Cd(Hdammthiol)2] (2), respectively (where H2dammthiol is the thiol form of diacetylmonoximemorpholine N-thiohydrazone (Hdammth) formed by the condensation of diacetylmonoxime and morpholine N-thiohydrazide in the presence of phenylmercury(II) and cadmium(II) ions). The complexes were characterised by elemental analyses and spectral data (electronic, infrared and 1H NMR) and also by X-ray crystal structure analysis. The X-ray crystallography shows that the phenylmercury(II) complex attained a tricoordinated distorted T-shaped structure, while the cadmium(II) complex attained a trapezoidal bipyramidal geometry. The phenylmercury(II) complex forms a two-dimensional sheet via C–H?O and O–H?N hydrogen bonding and also forms a two-dimensional supramolecular dimer, having C–H?π synthons. Intermolecular C–H?O and O–H?O hydrogen bonding of the cadmium(II) complex forms a two-dimensional supramolecular sheet along the bc plane and posses an impressively short intermolecular C(sp3)?O(sp3) contact. 相似文献