Related papers: Multiscale Modeling and Simulation of Organic Sola…
We introduce an individual-based model for fiber elements having the ability to cross-link or unlink each other and to align with each other at the cross links. We first formally derive a kinetic model for the fiber and cross-links…
We calculate from first principles the O1s core-level shifts for a variety of atomistic models of the interface between TiO2 and the dye N3 found in dye-sensitized solar cells. A systematic comparison between our calculations and published…
Thermo-osmotic and related thermo-phoretic phenomena can be found in many situations from biology to colloid science, but the underlying molecular mechanisms remain largely unexplored. Using molecular dynamics simulations, we measured the…
We investigate the viability of highly efficient organic solar cells (OSCs) based on non-fullerene acceptors (NFA) by taking into consideration efficiency loss channels and stability issues caused by triplet excitons (TE) formation. OSCs…
Complex morphologies and microstructures that emerge during materials growth and solidification are often determined by both equilibrium and kinetic properties of the interface and their crystalline anisotropies. However limited knowledge…
We present simulation results for the contact process on regular, cubic networks that are composed of a one-dimensional lattice and a set of long edges with unbounded length. Networks with different sets of long edges are considered, that…
Energetic disorder has been known for decades to limit the performance of structurally disordered semiconductors such as amorphous silicon and organic semiconductors. However, in the past years, high performance organic solar cells have…
In this paper, we study the slow patterns of multilayer dislocation dynamics modeled by a multiscale parabolic equation in the half-plane coupled with a dynamic boundary condition on the interface. We focus on the influence of bulk dynamics…
SolarDesign (https://solardesign.cn/) is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cells, as well as emerging high-efficiency solar cells such as…
The behavior of materials is influenced by a wide range of phenomena occurring across various time and length scales. To better understand the impact of microstructure on macroscopic response, multiscale modeling strategies are essential.…
This study integrates pedestrian flow characteristics to formulate a mesoscopic cellular automata model tailored for simulating evacuations in large-scale scenarios. Departing from the conventional planar grid cell division, the model…
We consider the downlink of a cellular network with multiple cells and multi-antenna base stations, including a realistic distance-dependent pathloss model, clusters of cooperating cells, and general "fairness" requirements. Beyond Monte…
Due to the high quality constraints available for the Sun, we can carry out combined analyses using neutrino, spectroscopic and helioseismic observations. Such studies lay the ground for future improvements of key physical components of…
The separation of substances into different phases is ubiquitous in nature and important scientifically and technologically. This phenomenon may become drastically different if the species involved, whether molecules or supramolecular…
Diffusion of particles through an heterogenous obstacle line is modeled as a two-dimensional diffusion problem with a one--directional nonlinear convective drift and is examined using two-scale asymptotic analysis. At the scale where the…
We carried out three-dimensional simulations, with about 1.4 million particles, of phase segregation in a low density binary fluid mixture, described mesoscopically by energy and momentum conserving Boltzmann-Vlasov equations. Using a…
Microstructural changes in solids, driven by energy flows, do not develop in a static continuous space, such as the space considered in conventional plasticity models. The applied forces create an evolving internal energy landscape, which…
We propose and analyze a simple variational model for dislocations at semi-coherent interfaces. The energy functional describes the competition between two terms: a surface energy induced by dislocations that compensate the lattice misfit…
An efficient descriptor model for fast screening of potential materials for solar cell applications is presented. It works for both excitonic and non-excitonic solar cells materials, and in addition to the energy gap it includes the…
Many advanced concepts for high-efficiency photovoltaic devices exploit the peculiar optoelectronic properties of semiconductor nanostructures such as quantum wells, wires and dots. While the optics of such devices is only modestly affected…