Search results for "MBL"

Probing molecular wire: synthesis of donor-acceptor ensembles exhibiting long range electron transfer

2005

A series of donor–acceptor arrays (C60–oligo-PPV–exTTF; 16–20) incorporating p-conjugated oligo(phenylenevinylene) wires (oligo-PPV) of different length between p-extended tetrathiafulvalene (exTTF) as electron donor and C60 as electron acceptor has been prepared by multistep convergent synthetic approaches. The electronic interactions between the three electroactive species present in 16–20 were investigated by UV-visible spectroscopy and cyclic voltammetry (CV). Our studies clearly show that, although the C60 units are connected to the exTTF donors through a p-conjugated oligo- PPV framework, no significant electronic interactions are observed in the ground state. Interestingly, photoindu…

Molecular wires - long range electron tunneling and hopping in novel donor-acceptor ensembles

2004

Plasmonic nanostructures for light trapping in thin-film solar cells

2019

M.J.M. acknowledges funding from FCT through the grant SFRH/BPD/115566/2016. ALTALUZ (Reference PTDC/CTM-ENE/5125/2014). The optical properties of localized surface plasmon resonances (LSPR) sustained by self-assembled silver nanoparticles are of great interest for enhancing light trapping in thin film photovoltaics. First, we report on a systematic investigation of the structural and the optical properties of silver nanostructures fabricated by a solid-state dewetting process on various substrates. Our study allows to identify fabrication conditions in which circular, uniformly spaced nanoparticles are obtainable. The optimized NPs are then integrated into plasmonic back reflector (PBR) st…

Equation of State for Macromolecules of Variable Flexibility in Good Solvents: A Comparison of Techniques for Monte Carlo Simulations of Lattice Mode…

2007

The osmotic equation of state for the athermal bond fluctuation model on the simple cubic lattice is obtained from extensive Monte Carlo simulations. For short macromolecules (chain length N=20) we study the influence of various choices for the chain stiffness on the equation of state. Three techniques are applied and compared in order to critically assess their efficiency and accuracy: the repulsive wall method, the thermodynamic integration method (which rests on the feasibility of simulations in the grand canonical ensemble), and the recently advocated sedimentation equilibrium method, which records the density profile in an external (e.g. gravitation-like) field and infers, via a local …

Elastic constants from microscopic strain fluctuations

1999

Fluctuations of the instantaneous local Lagrangian strain $\epsilon_{ij}(\bf{r},t)$, measured with respect to a static ``reference'' lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic computer simulations. The measured strains are systematically coarse- grained by averaging them within subsystems (of size $L_b$) of a system (of total size $L$) in the canonical ensemble. Using a simple finite size scaling theory we predict the behaviour of the fluctuations $$ as a function of $L_b/L$ and extract elastic constants of the system {\em in the thermodynamic limit} at nonzero temperature. Our method is simple to implement, efficient and general e…

STRUCTURAL INSTABILITY IN FERROELECTRICS: SUPERIMPOSING HAMILTONIAN AND STOCHASTIC DYNAMICS

2008

ABSTRACT Structural instability of ferroelectrics distinguished by appearance of coexisting phases and spatial inhomogeneity is at variance with the predictions of statistics in the canonical ensemble. A more refined description includes ergodicity breaking which become apparent at critical temperature when the system resides in metastable state and its development lead to one of possible minimum energy states. In this study the domain growth and switching is reproduced within the framework of Fokker-Planck approach. The mathematical technique is developed for empiric Landau Hamiltonians and improved for application to first principles effective Hamiltonians with supercells and elementary l…

Monte Carlo studies of finite-size effects at first-order transitions

1990

Abstract First-order phase transitions are ubiquitous in nature but their presence is often uncertain because of the effects which finite size has on all transitions. In this article we consider a general treatment of size effects on lattice systems with discrete degrees of freedom and which undergo a first-order transition in the thermodynamic limit. We review recent work involving studies of the distribution functions of the magnetization and energy at a first-order transition in a finite sample of size N connected to a bath of size N′. Two cases: N′ = ∞ and N′ = finite are considered. In the former (canonical ensemble) case, the distributions are approximated by a superposition of Gaussi…

Constant potential rate theory – general formulation and electrocatalysis

2021

Exercises, Hints and Selected Solutions

2016

1.1. Prove the formula (1.8a) in Sect. 1.3, $$\displaystyle{ \int \mathrm{d}^{n}x\; =\int _{ 0}^{+\infty }\!\!\!\mathrm{d}r\;r^{n-1}\int _{ 0}^{2\pi }\!\!\!\mathrm{d}\phi \prod _{ k=1}^{n-2}\int _{ 0}^{\pi }\!\!\!\mathrm{d}\theta _{ k}\sin ^{k}(\theta _{ k}) }$$ (1.1) by means of induction.

2018

In this manuscript, we experimentally and numerically investigate the chaotic dynamics of the state-of-polarization in a nonlinear optical fiber due to the cross-interaction between an incident signal and its intense backward replica generated at the fiber-end through an amplified reflective delayed loop. Thanks to the cross-polarization interaction between the two-delayed counter-propagating waves, the output polarization exhibits fast temporal chaotic dynamics, which enable a powerful scrambling process with moving speeds up to 600-krad/s. The performance of this all-optical scrambler was then evaluated on a 10-Gbit/s On/Off Keying telecom signal achieving an error-free transmission. We a…