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91.
A general criterion for the existence of phase separation in driven density-conserving one-dimensional systems is proposed. It is suggested that phase separation is related to the size dependence of the steady-state currents of domains in the system. A quantitative criterion for the existence of phase separation is conjectured using a correspondence made between driven diffusive models and zero-range processes. The criterion is verified in all cases where analytical results are available, and predictions for other models are provided. 相似文献
92.
Bartholomew GP Ledoux I Mukamel S Bazan GC Zyss J 《Journal of the American Chemical Society》2002,124(45):13480-13485
Six permutations of 4-fold donor and/or acceptor substitution of paracyclophane at the 4, 7, 12, and 15 positions were synthesized to probe the phenomenon of three-dimensional delocalization on the nonlinear optical properties of organic materials. The interplay between through-bond intramolecular charge transfer (ICT) as well as three-dimensional, or through-space, ICT processes gives rise to large quadratic hyperpolarizability values. The determination of dipolar (beta(J)(=1)) and octupolar (beta(J)(=3)) irreducible tensor contributions to the overall beta tensor value is made possible by the polarized harmonic light scattering technique at 1.32 microm. The electric field-induced second-harmonic generation technique was also used at 1.91 microm for comparison. Significant experimental beta values for members of the series made of two centrosymmetric benzene-like units are a clear signature of a purely through-space ICT between two aryl subunits. The two configurational isomers that pair two dipolar donor-acceptor chromophores also exhibit octupolar character. Analysis of these two with an additive model for beta(J)(=1) and beta(J)(=3) reveals a strong three-dimensional inter-ring charge transfer. 相似文献
93.
94.
A mathematical model is developed of an abrupt pressure impact applied to a compressible fluid flowing through a porous medium domain. Nondimensional forms of the macroscopic fluid mass and momentum balance equations yield two new scalar numbers relating storage change to pressure rise. A sequence of four reduced forms of mass and momentum balance equations are shown to be associated with a sequence of four time periods following the onset of a pressure change. At the very first time period, pressure is proven to be distributed uniformly within the affected domain. During the second time interval, the momentum balance equation conforms to a wave form. The behavior during the third time period is governed by the averaged Navier-Stokes equation. After a long time, the fourth period is dominated by a momentum balance similar to Brinkman's equation which may convert to Darcy's equation when friction at the solid-fluid interface dominates. 相似文献
95.
A compact correlation-function expression for time-resolved stimulated Raman signals, generated by combining a spectrally narrow (picosecond) with a broad (femtosecond) pulse, is derived using a closed time path loop diagrammatic technique that represents forward and backward time evolution of the vibrational wave function. We show that even though the external spectral and temporal parameters of the pulses may be independently controlled, the effective temporal and spectral resolution of the experiment may not exceed the fundamental bandwidth limitation. 相似文献
96.
97.
Shaul D. Goren 《Theoretical chemistry accounts》1974,34(1):39-47
The deuteron quadrupole coupling constants were used as constraints on the bond orbital functions of a series of MD4 molecules (M=B, C, N, Al, Si, P). It was demonstrated that a minimal basis set may be sufficient to describe first row deuterates, but not for second row deuterates, where double zeta orbitals are needed.This work was started when the author was a post doctoral fellow at Battelle Memorial Institute, Columbus, Ohio. 相似文献
98.
Shaul P. Ladany John W. Humes Georghios P. Sphicas 《The Journal of the Operational Research Society》1975,26(3):495-506
A general model has been developed to determine the optimal distance between the official take-off line in the long jump and the arbitrary line that a jumper should select for himself and aim at for his take-offs, in order to maximize the expected scored distance in a competition. The model has been solved using simulation for the normal distribution which describes properly the experimental data.An approximate analytic solution which neglects the truncation of one of the variables yielded acceptable results and allowed the derivation of a table of approximate optimal take-off lines for various combinations of jumping characteristics. 相似文献
99.
Wang J Zhuang W Mukamel S Hochstrasser R 《The journal of physical chemistry. B》2008,112(19):5930-5937
The linear IR and two-dimensional (2D) IR spectra of the amide-I modes of the 12-residue beta-hairpin peptide tryptophan zipper-2 (SWTWENGKWTWK) and its two 13C isotopomers were simulated, with local mode frequencies evaluated by two solution-phase peptide amide-I frequency maps proposed recently: an electrostatic potential map and an electrostatic field map. Both maps predict a set of nondegenerate local amide-I mode transition energies for the hairpin. Spectral simulations using both maps predict the main spectral features of the linear IR and 2D IR experimental results of the (13)C-labeled and -unlabeled hairpin. The radial distribution functions obtained using trajectories from classical molecular dynamics simulations demonstrate different water distributions at different sites of the hairpin. Our results suggest that the observed difference of the (13)C-shifted band, including its peak position and frequency distributions for different isotopomers, in both linear IR and 2D IR spectra, is likely to be due to the difference in the local environment of the solvated peptide. Ab initio density functional theory calculations show a residue-independent (13)C shift of the amide-I mode, further supporting the result. The variations of these shifts are attributed to the residue level heterogeneity of the electrostatic environment of the peptide. Our results show that 2D IR of peptide with single (13)C isotopic labeling can be used to probe the electrostatic environment of the peptide local structure. 相似文献
100.
Multiple Decay Mechanisms and 2D‐UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine‐Uracil Monophosphate 下载免费PDF全文
Dr. Quansong Li Dr. Angelo Giussani Dr. Javier Segarra‐Martí Dr. Artur Nenov Dr. Ivan Rivalta Prof. Alexander A. Voityuk Prof. Shaul Mukamel Dr. Daniel Roca‐Sanjuán Prof. Marco Garavelli Prof. Lluís Blancafort 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(22):7497-7507
The decay channels of singlet excited adenine uracil monophosphate (ApU) in water are studied with CASPT2//CASSCF:MM potential energy calculations and simulation of the 2D‐UV spectroscopic fingerprints with the aim of elucidating the role of the different electronic states of the stacked conformer in the excited state dynamics. The adenine 1La state can decay without a barrier to a conical intersection with the ground state. In contrast, the adenine 1Lb and uracil S(U) states have minima that are separated from the intersections by sizeable barriers. Depending on the backbone conformation, the CT state can undergo inter‐base hydrogen transfer and decay to the ground state through a conical intersection, or it can yield a long‐lived minimum stabilized by a hydrogen bond between the two ribose rings. This suggests that the 1Lb, S(U) and CT states of the stacked conformer may all contribute to the experimental lifetimes of 18 and 240 ps. We have also simulated the time evolution of the 2D‐UV spectra and provide the specific fingerprint of each species in a recommended probe window between 25 000 and 38 000 cm?1 in which decongested, clearly distinguishable spectra can be obtained. This is expected to allow the mechanistic scenarios to be discerned in the near future with the help of the corresponding experiments. Our results reveal the complexity of the photophysics of the relatively small ApU system, and the potential of 2D‐UV spectroscopy to disentangle the photophysics of multichromophoric systems. 相似文献