Chemical Physics

The correlation and structural functions of symmetric amphiphilic systems are studied. The systems are modelled by a double Kac potential and analyzed analytically with the thermodynamic perturbation theory relatively to the hardsphere reference system. The microscopic approximation applied to the model yields a theory consistent with the phenomenological Landau-Ginzburg theory of microemulsions.

Source code for simulating the cooling process of nonadecane monolayer.

Here, we provide the obtained values of several important geometric and energetic parameters associated with freely moving as well as encapsulated n-alkanes and developed capsular assembly of CNTs. Further, step-wise calculations performed for obtaining cross-correlation between fractional change in trans-conformations and associated entropic changes in encapsulated n-alkanes are also reported. Geometric parameters include dimensions of capped CNTs (length and diameter), %trans fractions in n-alkanes, end carbon separations in n-alkanes, volume of n-alkanes, before and after association solvent accessible surface areas of solutes (CNT-alkane), surface area of n-alkanes, length of capsular assembly, volume of capsular assembly, %volume occupancy by guest inside capsular assembly. Energetic parameters reported include dihedral energy per dihedral for n-alkanes, dihedral energy changes in n-alkanes upon encapsulation inside capsular-assembly, CNT-alkane contributions to the capsular assembly, CNT-alkane vdw interactions and CNT-CNT vdw interactions.

Detailed derivations of equations in "Phase-Space Wavepacket Dynamics of Internal Conversion via Conical Intersection: Multi-State Quantum Fokker-Planck Equation Approach" by T. Ikeda and Y. Tanimura

Videos for FIg. 4 and Fig. 9 in "Phase-Space Wavepacket Dynamics of Internal Conversion via Conical Intersection: Multi-State Quantum Fokker-Planck Equation Approach" By T. Ikeda and Y. Tanimura

Rate coefficients in cm^3/s for inelastic Fe + H and Fe^+ + H^- collisions for temperatures from T = 1000 K to T = 10000 K.

Tables and plots photoacoustic calorimetry signal amplitudes and lifetimes, observed rate constants as a function of ligand concentrations for substitution with molybdenum hexacarbonyl in alkane solvents. Solvent include pentane, hexane, heptane, octane, decane and dodecane. Plots of PAC amplitudes as a function of solvent expansivity to determine reaction enthalpies and reaction volumes. Ligands include acetonitrile, triethylphosphine oxide, triethylphosphine, tetrahydrofuran, tetrahydrothiophene, pyridine, triethylphoshite, triethylphosphate, and 1-bromobutane.

We report on theoretical analysis of excitons annihilation on charge carriers in organic solar cells. Numerical calculations based on transient one–dimensional drift–diffusion model have been carried out. An impact of three quantities (an annihilation rate constant, an exciton mobility and a recombination reduction factor) on current density and concentrations of charge carriers and excitons is investigated. Finally, we discuss the influence of excitons interaction with electrons and holes on four photovoltaic parameters (a short–circuit current, an open–circuit voltage, a fill factor and a power conversion efficiency). The conclusion is that the annihilation process visibly decreases the efficiency of organic photocells, if the annihilation rate constant is greater than 1E−15 m3 s−1 .