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141.
Forced imbibition-a tool for separate determination of Laplace pressure and drag force in capillary filling experiments 总被引:1,自引:0,他引:1
When a very thin capillary is inserted into a liquid, the liquid is sucked into it: this imbibition process is controlled by a balance of capillary and drag forces which are hard to quantify experimentally, particularly considering flow on the nanoscale. By computer experiments using a generic coarse-grained model, it is shown that an analysis of imbibition forced by a controllable external pressure independently quantifies the Laplace pressure and Darcy's permeability as relevant physical parameters governing the imbibition process. From the latter one may then compute the effective pore radius, effective viscosity, dynamic contact angle and slip length of the fluid flowing into the pore. In determining all these parameters independently, the consistency of our analysis of such forced imbibition processes is demonstrated. 相似文献
142.
Christian Schramm Beate Rinderer Wolfgang H. Binder Richard Tessadri Heinz Duelli 《Journal of Sol-Gel Science and Technology》2008,45(1):83-88
(3-Triethoxysilylpropyl)succinic anhydride (TESP-SA) is an organo-functional silicon compound that can be converted into a
polysilsesquioxane when it is hydrolyzed and subsequently subjected to a condensation reaction at elevated temperatures (>160 °C).
If this process is performed without sodium hypophosphite (SHP), a hard solid material is obtained. In contrast, the condensation
reaction of TESP-SA in conjunction with SHP results in the formation of a foamed, brittle material with closed macro cells.
The foam was characterized by means of various analytical methods (FT-IR, 29Si MAS NMR, XRD, TG-MS, SEM).
相似文献
Christian SchrammEmail: |
143.
Transitions of tethered polymer chains: a simulation study with the bond fluctuation lattice model 总被引:1,自引:0,他引:1
A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with a variety of transitions. To investigate these transitions we have performed Monte Carlo simulations of a bond fluctuation model with Wang-Landau and umbrella sampling algorithms in a two-dimensional state space. The simulations' density-of-states results have been evaluated for interaction parameters spanning the range from good- to poor-solvent conditions and from repulsive to strongly attractive surfaces. In this work, we describe the simulation method and present results for the overall phase behavior and for some of the transitions. For adsorption in good solvent, we compare with Metropolis Monte Carlo data for the same model and find good agreement between the results. For the collapse transition, which occurs when the solvent quality changes from good to poor, we consider two situations corresponding to three-dimensional (hard surface) and two-dimensional (very attractive surface) chain conformations, respectively. For the hard surface, we compare tethered chains with free chains and find very similar behavior for both types of chains. For the very attractive surface, we find the two-dimensional chain collapse to be a two-step transition with the same sequence of transitions that is observed for three-dimensional chains: a coil-globule transition that changes the overall chain size is followed by a local rearrangement of chain segments. 相似文献
144.
Matthias Witte Benjamin Grimm‐Lebsanft Arne Goos Stephan Binder Michael Rübhausen Martin Bernard Adam Neuba Serge Gorelsky Uwe Gerstmann Gerald Henkel Wolf Gero Schmidt Sonja Herres‐Pawlis 《Journal of computational chemistry》2016,37(24):2181-2192
Density functional theory (DFT) and time‐dependent DFT calculations are presented for the dicopper thiolate complex Cu2(NGuaS)2Cl2 [NGuaS=2‐(1,1,3,3‐tetramethylguanidino) benzenethiolate] with a special focus on the bonding mechanism of the Cu2S2Cl2 core and the spectroscopic response. This complex is relevant for the understanding of dicopper redox centers, for example, the CuA center. Its UV/Vis absorption is theoretically studied and found to be similar to other structural CuA models. The spectrum can be roughly divided in the known regions of metal d‐d absorptions and metal to ligand charge transfer regions. Nevertheless the chloride ions play an important role as electron donors, with the thiolate groups as electron acceptors. The bonding mechanism is dissected by means of charge decomposition analysis which reveals the large covalency of the Cu2S2 diamond core mediated between Cu and S‐S π and π* orbitals forming Cu‐S σ bonds. Measured resonant Raman spectra are shown for 360‐ and 720‐nm excitation wavelength and interpreted using the calculated vibrational eigenmodes and frequencies. The calculations help to rationalize the varying resonant behavior at different optical excitations. Especially the phenylene rings are only resonant for 720 nm. © 2016 Wiley Periodicals, Inc. 相似文献
145.
We consider chordal SLE\({_\kappa}\) curves for \({\kappa > 4}\), where the intersection of the curve with the boundary is a random fractal of almost sure Hausdorff dimension \({{\rm min}\{2-8/\kappa,1\}}\). We study the random sets of points at which the curve collides with the real line at a specified “angle” and compute an almost sure dimension spectrum describing the metric size of these sets. We work with the forward SLE flow and a key tool in the analysis is Girsanov’s theorem, which is used to study events on which moments concentrate. The two-point correlation estimates are proved using the direct method. 相似文献
146.
Binder WH Sachsenhofer R Farnik D Blaas D 《Physical chemistry chemical physics : PCCP》2007,9(48):6435-6441
The present paper investigates the selective incorporation of preformed nanoparticles (hydrophobic Au-NP (2 nm); hydrophilic Au-NP (12 nm); hydrophobic CdSe-NP (1.9 nm); retrovirus-particles (approximately 30 nm)) into the interface of lipid vesicles and polymersomes via TEM and DLS investigations. Lipid membranes were made from N,N-dimethyl-N,N-dioctadecylammonium bromide (DODAB), di-oleoyl-phosphatidylcholine (DOPC), whereas polymersome-membranes were fabricated from the diblock copolymer poly-(butadiene-block-ethylenoxide). Stabilization of the final structures was achieved via sol/gel processes at the outside of the membranes, thus stabilizing the structure by a silicate shell. Whereas hydrophobic Au-NPs can be successfully embedded into the polymersome- and lipid-vesicle membranes, hydrophilic nanoparticles were found evenly distributed in the inner- and outer compartments of the vesicles and polymersomes. Significant effects such as size reduction, selective enrichment of all nanoparticles within only few polymersomes as well as budding effects of larger entities (i.e., viral particles) are described. 相似文献
147.
148.
B. Lobe W. Janke K. Binder 《The European Physical Journal B - Condensed Matter and Complex Systems》1999,7(2):283-291
We analyze recently extended high-temperature series expansions for the “Edwards-Anderson” spin-glass susceptibility of the
p-state Potts glass model on d-dimensional hypercubic lattices for the case of a symmetric bimodal distribution of ferro- and antiferromagnetic nearest-neighbor
couplings . In these star-graph expansions up to order 22 in the inverse temperature , the number of Potts states p and the dimension d are kept as free parameters which can take any value. By applying several series analysis techniques to the new series expansions,
this enabled us to determine the critical coupling Kc and the critical exponent of the spin-glass susceptibility in a large region of the two-dimensional (p,d)-parameter space. We discuss the thus obtained information with emphasis on the lower and upper critical dimensions of the
model and present a careful comparison with previous estimates for special values of p and d.
Received: 25 May 1998 / Revised and Accepted: 11 August 1998 相似文献
149.
H. Binder R. Kellner K. Vaas M. Hein F. Baumann M. Wanner R. Winter W. Kaim W. Hnle Y. Grin U. Wedig M. Schultheiss R. K. Kremer H. G. von Schnering O. Groeger G. Engelhardt 《无机化学与普通化学杂志》1999,625(7):1059-1072
Halogenation of nido-B10H14 with C2H2Cl4, C2Cl6, Br2, or I2, produces by cluster degradation the (2 n)-closo-clusters B9X9 (X = Cl, Br, I). The synthesis of salts of the perhalogenated radical anions of the type (2 n + 1)-closo-[B9X9]· – and of the corresponding dianions (2 n + 2)-closo-[B9X9]2– from neutral B9X9 is described [n is the number of cluster atoms; (2 n), (2 n + 1), and (2 n + 2) is the number of cluster electrons]. Molecular and crystal structures of B9Cl9, B9Br9, [(C6H5)4P][B9Br9] · CH2Cl2, and [(C4H9)4N]2[B9Br9] · CH2Cl2 have been determined via X-ray diffraction. All three oxidation states of the cluster retain the tricapped trigonal prism. The reduction of the clusters B9X9 was shown by cyclic voltammetry in CH2Cl2 to proceed via two successive one-electron reversible steps, separated by at least 0.4 V. The paramagnetic radical anions [B9X9]· – (X = Cl, Br) were further characterized by magnetic susceptibility measurements of [Cp2Fe][B9X9] and [Cp2Co][B9X9], respectively. The EPR spectra of [B9X9]· – (X = Cl, Br, I) in glassy frozen CH2Cl2 solutions showed increasing g anisotropy for the heavier halogen derivatives, illustrating significant halogen participation at the singly occupied MO. The 11B NMR spectra of CD2Cl2 solutions of the neutral clusters B9X9 exhibit only one sharp resonance, indicating that the boron atoms are highly fluxional in solution. In contrast, two different boron resonances as expected for a rigid tricapped trigonal prism are clearly observed for the [B9X9]2– dianions in solutions and for solid B9Br9 in the 11B MAS NMR spectra. Temperature dependent 11B MAS NMR experiments on B9Br9 and [B9Br9]2– in the solid state show a reversible coalescence of the two resonances at higher temperature. 11B MAS NMR spectra and DTA measurements of [B9Br9]2– showed a phase transition. 相似文献
150.
A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grand-canonical Monte Carlo (SGMC) and molecular dynamics (MD) methods near a liquid-liquid critical temperature T(c). Choosing equal chemical potentials for the two species, the SGMC switches identities (A-->B-->A) to generate well-equilibrated configurations of the system on the coexistence curve for TT(c). A finite-size scaling analysis of the concentration susceptibility above T(c) and of the order parameter below T(c) is performed, varying the number of particles from N=400 to 12 800. The data are fully compatible with the expected critical exponents of the three-dimensional Ising universality class. The equilibrium configurations from the SGMC runs are used as initial states for microcanonical MD runs, from which transport coefficients are extracted. Self-diffusion coefficients are obtained from the Einstein relation, while the interdiffusion coefficient and the shear viscosity are estimated from Green-Kubo expressions. As expected, the self-diffusion constant does not display a detectable critical anomaly. With appropriate finite-size scaling analysis, we show that the simulation data for the shear viscosity and the mutual diffusion constant are quite consistent both with the theoretically predicted behavior, including the critical exponents and amplitudes, and with the most accurate experimental evidence. 相似文献