Total angular momentum representation for atom-molecule collisions in electric fields

It is shown that the atom-molecule collision problem in the presence of an external electric field can be solved using the total angular momentum representation in the body-fixed coordinated frame, leading to a computationally efficient method for ab initio modeling of low-temperature scattering phenomena. Our calculations demonstrate rapid convergence of the cross sections for vibrational and Stark relaxation in He-CaD collisions with the number of total angular momentum states in the basis set, leading to a 5-100 fold increase in computational efficiency over the previously used methods based on the fully uncoupled space-fixed representation. These results open up the possibility of carrying out numerically converged quantum scattering calculations on a wide array of atom-molecule collisions and chemical reactions in the presence of electric fields.Comment: 19 pages, 3 figures, 1 tabl

Compressible flow structures interaction with a two-dimensional ejector: a cold-flow study

An experimental study has been conducted to examine the interaction of compressible flow structures such as shocks and vortices with a two-dimensional ejector geometry using a shock-tube facility. Three diaphragm pressure ratios ofP4 =P1 = 4, 8, and 12 have been employed, whereP4 is the driver gas pressure andP1 is the pressure within the driven compartment of the shock tube. These lead to incident shock Mach numbers of Ms = 1:34, 1.54, and 1.66, respectively. The length of the driver section of the shock tube was 700 mm. Air was used for both the driver and driven gases. High-speed shadowgraphy was employed to visualize the induced flowfield. Pressure measurements were taken at different locations along the test section to study theflow quantitatively. The induced flow is unsteady and dependent on the degree of compressibility of the initial shock wave generated by the rupture of the diaphragm

Gas recognition based on the physicochemical parameters determined by monitoring diffusion rates in microfluidic channels

This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute, ASME Press, LCN London Centre for Nanotechnology, UCL University College London, UCL Engineering, the International NanoScience Community, www.nanopaprika.eu.Monitoring the diffusion progress rates of different gases in a microfluidic channel affords their discrimination by the comparison of their temporal profiles in a high-dimensional feature space. Here, we demonstrate gas recognition by determination of their three important physicochemical parameters via a model-based examination of the experimentally determined diffusion rates in two different cross-section channels. The system utilized comprises two channels with respective cross-sectional diameters of 1000 μm and 50 μm. The open end of both channels are simultaneously exposed to the analyte, and the temporal profiles of the diffusion rates are recorded by continuous resistance measurements on the chemoresistive sensors spliced to the channels at their other ends. Fitting the solutions of the diffusion equation to the experimental profiles obtained from the large cross-section channel results in the diffusivity of the analyte. The results of small cross-section channel, however, fit the solutions of a modified diffusion equation which accounts for the adsorption of the analyte molecules to the channel walls, as well. The latter fitting process results in the adsorption parameter for the analyte-channel wall interactions and the population of the effective adsorption sites on the unit area of the walls. The allocation of these three meaningful parameters to an unknown gaseous analyte affords its recognition

Exciton coherence lifetimes from electronic structure

We model the coherent energy transfer of an electronic excitation within covalently linked aromatic homodimers from first-principles, to answer whether the usual models of the bath calculated via detailed electronic structure calculations can reproduce the key dynamics. For these systems the timescales of coherent transport are experimentally known from time-dependent polarization anisotropy measurements, and so we can directly assess the whether current techniques might be predictive for this phenomenon. Two choices of electronic basis states are investigated, and their relative merits discussed regarding the predictions of the perturbative model. The coupling of the electronic degrees of freedom to the nuclear degrees of freedom is calculated rather than assumed, and the fluorescence anisotropy decay is directly reproduced. Surprisingly we find that although TDDFT absolute energies are routinely in error by orders of magnitude more than the coupling energy, the coherent transport properties of these dimers can be semi-quantitatively reproduced from first-principles. The directions which must be pursued to yield predictive and reliable prediction of coherent transport are suggested.Comment: 22 pages, 7 figure

Extension of the Morris-Shore transformation to multilevel ladders

We describe situations in which chains of N degenerate quantum energy levels, coupled by time-dependent external fields, can be replaced by independent sets of chains of length N, N-1,...,2 and sets of uncoupled single states. The transformation is a generalization of the two-level Morris-Shore transformation [J.R. Morris and B.W. Shore, Phys. Rev. A 27, 906 (1983)]. We illustrate the procedure with examples of three-level chains

Nano-Fe3O4/O2: Green, Magnetic and Reusable Catalytic System for the Synthesis of Benzimidazoles

Magnetic nano-Fe3O4 was applied in the presence of atmospheric air as a green, efficient, heterogeneous and reusable catalytic system for the synthesis of benzimidazoles via the reactions of o-phenylenediamine (1 eq) with aryl aldehydes (1 eq) in excellentyields (85–97 %) and short reaction times (30–100 min) with a proposed mechanism.Keywords: Benzimidazole, benzene-1,2-diamine, aldehyde, nano-Fe3O4, heterogeneous catalyst, magnetite, O

Laser Induced Selective Alignment of Water Spin Isomers

We consider laser alignment of ortho and para spin isomers of water molecules by using strong and short off-resonance laser pulses. A single pulse is found to create a distinct transient alignment and antialignment of the isomeric species. We suggest selective alignment of one isomeric species (leaving the other species randomly aligned) by a pair of two laser pulses.Comment: 6 pages, 4 figures, 3 table

Sulfonic acid functionalized imidazolium salts/ FeCl3 as novel and highly efficient catalytic systems for the synthesis of benzimidazoles at room temperature

AbstractIonic liquid 3-methyl-1-sulfonic acid imidazolium chloride/ FeCl3, as well as ionic liquid 1, 3-disulfonic acid imidazolium chloride/ FeCl3 catalytic systems, efficiently catalyzes the condensation of benzene-1, 2-diamine with aromatic aldehydes in the presence of atmospheric air as a green oxidant in ethyl acetate at room temperature to afford benzimidazole derivatives in high yields and in short reaction times. The reaction is also efficiently performed when carboxylic acids are used instead of aldehydes