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Fullerene-based materials are widely used as acceptor and electron transport layer materials in organic and planar perovskite solar cells. Modeling of electronic properties such as band alignment and charge transport for these applications is typically done using optimized geometries. Here, we estimate the effects of nuclear motions on band structure, and electron and hole transport in two prototypical fullerenes, C60 and C70. We model the dynamics in solid fullerenes using Density Functional Tight Binding and we use the Density Functional Theory based Projection of Monomer Orbitals on Dimer Orbitals (DIPRO) approach to estimate the effects on the charge transfer integral in the Marcus approximation. We show that room-temperature molecular dynamics cause a shift and spread of frontier orbital energies on the order of 0.1 eV, which leads to an increase by more than a factor of two in the Marcus exponent, and can cause a decrease by up to orders of magnitude in the overlap integral, leading, in most cases, to an overall decrease in the charge transport rate.

The concept of a high temperature fast reactor cooled by supercritical water (SCFR-H) was developed for achieving high thermal efficiency and a compact reactor system. The core characteristics were obtained from single channel thermal-hydraulic analysis. Thus, it is necessary to carry out subchannel analysis to estimate the effect of local power peaking and cross flows. For this purpose, a subchannel analysis code is developed. It is verified by comparing the results with experimental data of High Conversion Pressurized Water Reactor (HCPWR). Sensitivities of the outlet coolant and cladding temperature to the subchannel flow area and local power peaking are high. One of the reasons is that the ratio of the coolant flow rate of SCFR-H to the power is smaller than that of LWR. Another reason is that, temperature of supercritical water is more sensitive to the enthalpy change above 450°C. The outlet coolant temperature distribution can be flattened by reducing the area of the peripheral subchannels and by enhancing the mixing between the subchannels.

Abstract The dynamics of isolated-photon plus two-jet production in pp collisions at a centre-of-mass energy of 13 TeV are studied with the ATLAS detector at the LHC using a dataset corresponding to an integrated luminosity of 36.1 fb−1. Cross sections are measured as functions of a variety of observables, including angular correlations and invariant masses of the objects in the final state, γ + jet + jet. Measurements are also performed in phase-space regions enriched in each of the two underlying physical mechanisms, namely direct and fragmentation processes. The measurements cover the range of photon (jet) transverse momenta from 150 GeV (100 GeV) to 2 TeV. The tree-level plus parton-shower predictions from Sherpa and Pythia as well as the next-to-leading-order QCD predictions from Sherpa are compared with the measurements. The next-to-leading-order QCD predictions describe the data adequately in shape and normalisation except for regions of phase space such as those with high values of the invariant mass or rapidity separation of the two jets, where the predictions overestimate the data.