Photoswitchable molecular rings for solar-thermal energy storage

Solar-thermal fuels reversibly store solar energy in the chemical bonds of molecules by photoconversion, and can release this stored energy in the form of heat upon activation. Many conventional photoswichable molecules could be considered as solar thermal fuels, although they suffer from low energy density or short lifetime in the photoinduced high-energy metastable state, rendering their practical use unfeasible. We present a new approach to the design of chemistries for solar thermal fuel applications, wherein well-known photoswitchable molecules are connected by different linker agents to form molecular rings. This approach allows for a significant increase in both the amount of stored energy per molecule and the stability of the fuels. Our results suggest a range of possibilities for tuning the energy density and thermal stability as a function of the type of the photoswitchable molecule, the ring size, or the type of linkers. © 2013 American Chemical Society

Insight on tricalcium silicate hydration and dissolution mechanism from molecular simulations

Hydration of mineral surfaces, a critical process for many technological applications, encompasses multiple coupled chemical reactions and topological changes, challenging both experimental characterization and computational modeling. In this work, we used reactive force field simulations to understand the surface properties, hydration, and dissolution of a model mineral, tricalcium silicate. We show that the computed static quantities, i.e., surface energies and water adsorption energies, do not provide useful insight into predict mineral hydration because they do not account for major structural changes at the interface when dynamic effects are included. Upon hydration, hydrogen atoms from dissociated water molecules penetrate into the crystal, forming a disordered calcium silicate hydrate layer that is similar for most of the surfaces despite wide-ranging static properties. Furthermore, the dynamic picture of hydration reveals the hidden role of surface topology, which can lead to unexpected water tessellation that stabilizes the surface against dissolution. © 2015 American Chemical Society

Carbon clusters near the crossover to fullerene stability

The thermodynamic stability of structural isomers of $\mathrm{C}_{24}$, $\mathrm{C}_{26}$, $\mathrm{C}_{28}$ and $\mathrm{C}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic ordering of the different isomers depends sensitively on the treatment of electron correlation. Fixed-node diffusion quantum Monte Carlo calculations predict that a $\mathrm{C}_{24}$ isomer is the smallest stable graphitic fragment and that the smallest stable fullerenes are the $\mathrm{C}_{26}$ and $\mathrm{C}_{28}$ clusters with $\mathrm{C}_{2v}$ and $\mathrm{T}_{d}$ symmetry, respectively. These results support proposals that a $\mathrm{C}_{28}$ solid could be synthesized by cluster deposition.Comment: 4 pages, includes 4 figures. For additional graphics, online paper and related information see http://www.tcm.phy.cam.ac.uk/~prck

Neutrino masses in R-parity violating supersymmetric models

We study neutrino masses and mixing in R-parity violating supersymmetric models with generic soft supersymmetry breaking terms. Neutrinos acquire masses from various sources: Tree level neutrino--neutralino mixing and loop effects proportional to bilinear and/or trilinear R-parity violating parameters. Each of these contributions is controlled by different parameters and have different suppression or enhancement factors which we identified. Within an Abelian horizontal symmetry framework these factors are related and specific predictions can be made. We found that the main contributions to the neutrino masses are from the tree level and the bilinear loops and that the observed neutrino data can be accommodated once mild fine-tuning is allowed.Comment: 18 pages; minor typos corrected. To be published in Physical Review

CP asymmetries in penguin-induced B decays in general left-right models

We study CP asymmetries in penguin-induced b -> s\bar{s}s decays in general left-right models without imposing manifest or pseudomanifest left-right symmetry. Using the effective Hamiltonian approach, we evaluate CP asymmetries in B^\pm -> \phi K^{(\ast)\pm} decays as well as mixing induced B meson decays B -> J/\psi K_s and B -> \phi K_s decays. Based on recent measurements revealing large CP violation, we show that nonmanifest type model is more favored than manifest or pseudomanifest type.Comment: 16 pages, 12 eps figure

On post-Lie algebras, Lie--Butcher series and moving frames

Pre-Lie (or Vinberg) algebras arise from flat and torsion-free connections on differential manifolds. They have been studied extensively in recent years, both from algebraic operadic points of view and through numerous applications in numerical analysis, control theory, stochastic differential equations and renormalization. Butcher series are formal power series founded on pre-Lie algebras, used in numerical analysis to study geometric properties of flows on euclidean spaces. Motivated by the analysis of flows on manifolds and homogeneous spaces, we investigate algebras arising from flat connections with constant torsion, leading to the definition of post-Lie algebras, a generalization of pre-Lie algebras. Whereas pre-Lie algebras are intimately associated with euclidean geometry, post-Lie algebras occur naturally in the differential geometry of homogeneous spaces, and are also closely related to Cartan's method of moving frames. Lie--Butcher series combine Butcher series with Lie series and are used to analyze flows on manifolds. In this paper we show that Lie--Butcher series are founded on post-Lie algebras. The functorial relations between post-Lie algebras and their enveloping algebras, called D-algebras, are explored. Furthermore, we develop new formulas for computations in free post-Lie algebras and D-algebras, based on recursions in a magma, and we show that Lie--Butcher series are related to invariants of curves described by moving frames.Comment: added discussion of post-Lie algebroid

Chern-Simons Solitons, Toda Theories and the Chiral Model

The two-dimensional self-dual Chern--Simons equations are equivalent to the conditions for static, zero-energy solutions of the $(2+1)$-dimensional gauged nonlinear Schr\"odinger equation with Chern--Simons matter-gauge dynamics. In this paper we classify all finite charge $SU(N)$ solutions by first transforming the self-dual Chern--Simons equations into the two-dimensional chiral model (or harmonic map) equations, and then using the Uhlenbeck--Wood classification of harmonic maps into the unitary groups. This construction also leads to a new relationship between the $SU(N)$ Toda and $SU(N)$ chiral model solutions

Solar Neutrino Masses and Mixing from Bilinear R-Parity Broken Supersymmetry: Analytical versus Numerical Results

We give an analytical calculation of solar neutrino masses and mixing at one-loop order within bilinear R-parity breaking supersymmetry, and compare our results to the exact numerical calculation. Our method is based on a systematic perturbative expansion of R-parity violating vertices to leading order. We find in general quite good agreement between approximate and full numerical calculation, but the approximate expressions are much simpler to implement. Our formalism works especially well for the case of the large mixing angle MSW solution (LMA-MSW), now strongly favoured by the recent KamLAND reactor neutrino data.Comment: 34 pages, 14 ps figs, some clarifying comments adde

Measuring the Relative Strong Phase in D0→K∗+K−D^0 \to K^{*+} K^- and D0→K∗−K+D^0 \to K^{*-} K^+ Decays

In a recently suggested method for measuring the weak phase $\gamma$ in $B^\pm \to K^\pm (KK^*)_D$ decays, the relative strong phase $\delta_D$ in $D^0 \to K^{*+} K^-$ and $D^0 \to K^{*-} K^+$ decays (equivalently, in $D^0 \to K^{*+} K^-$ and \od \to K^{*+} K^-) plays a role. It is shown how a study of the Dalitz plot in $D^0 \to K^+ K^- \pi^0$ can yield information on this phase, and the size of the data sample which would give a useful measurement is estimated.Comment: 13 pages, latex, 5 figures, submitted to Phys. Rev. D. Appendix and some text on additional resonant contributions adde