PLQ-Sim: A Computational Tool for Simulating Photoluminescence Quenching Dynamics in Organic Donor/Acceptor Blends

Photoluminescence Quenching Simulator (PLQ-Sim) is a user-friendly software to study the photoexcited state dynamics at the interface between two organic semiconductors forming a blend: an electron donor (D), and an electron acceptor (A). Its main function is to provide substantial information on the photophysical processes relevant to organic photovoltaic and photothermal devices, such as charge transfer state formation and subsequent free charge generation or exciton recombination. From input parameters provided by the user, the program calculates the transfer rates of the D/A blend and employs a kinetic model that provides the photoluminescence quenching efficiency for initial excitation in the donor or acceptor. When calculating the rates, the user can choose to use disorder parameters to better describe the system. In addition, the program was developed to address energy transfer phenomena that are commonly present in organic blends. The time evolution of state populations is also calculated providing relevant information for the user. In this article, we present the theory behind the kinetic model, along with suggestions for methods to obtain the input parameters. A detailed demonstration of the program, its applicability, and an analysis of the outputs are also presented. PLQ-Sim is license free software that can be run via dedicated webserver nanocalc.org or downloading the program executables (for Unix, Windows, and macOS) from the PLQ-Sim repository on GitHub.Comment: 13 pages, 11 figure

RI−-Calc: A User Friendly Software and Web Server for Refractive Index Calculation

The refractive index of an optical medium is essential for studying a variety of physical phenomena. One useful method for determining the refractive index of scalar materials (i.e, materials which are characterized by a scalar dielectric function) is to employ the Kramers-Kronig (K-K) relations. The K-K method is particularly useful in cases where ellipsometric measurements are unavailable, a situation that frequently occurs in many laboratories. Although some packages can perform this calculation, they usually lack a graphical interface and are complex to implement and use. Those deficiencies inhibits their utilization by a plethora of researchers unfamiliar with programming languages. To address the aforementioned gap, we have developed the Refractive Index Calculator (RI-Calc) program that provides an intuitive and user-friendly interface. The RI-Calc program allows users to input the absorption coefficient spectrum and then easily calculate the complex refractive index and the complex relative permittivity of a broad range of thin films, including of molecules, polymers, blends, and perovskites. The program has been thoroughly tested, taking into account the Lorentz oscillator model and experimental data from a materials' refractive index database, demonstrating consistent outcomes. It is compatible with Windows, Unix, and macOS operating systems. You can download the RI-Calc binaries from our GitHub repository or conveniently access the program through our dedicated web server at nanocalc.org.Comment: 8 pages, 7 figure

FRET−-Calc: A Free Software and Web Server for F\"orster Resonance Energy Transfer Calculation

F\"{o}rster Resonance Energy Transfer Calculator (FRET$-$Calc) is a program and web server that analyzes molar extinction coefficient of the acceptor, emission spectrum of the donor, and the refractive index spectrum of the donor/acceptor blend. Its main function is to obtain important parameters of the FRET process from experimental data, such as: (i) effective refractive index, (ii) overlap integral, (iii) F\"{o}rster radius, (iii) FRET efficiency and (iv) FRET rate. FRET$-$Calc is license free software that can be run via dedicated web server (nanocalc.org) or downloading the program executables (for Unix, Windows, and macOS) from the FRET$-$Calc repository on GitHub. The program features a user$-$friendly interface, making it suitable for materials research and teaching purposes. In addition, the program is optimized to run on normal computers and is lightweight. An example will be given with the step by step of its use and results obtained.Comment: 7 pages, 6 figure

Surgical treatment of the impingement syndrome and of the rotator cuff tears: personal experience in 134 cases

n/

Sexual and size dimorphism in two deep-water hermit crabs (Decapoda: Parapaguridae) from the Western Atlantic Ocean

Abstract The Parapaguridae comprises hermit crabs that inhabit deep-water environments. In these environments, shell availability can be limited, mostly consisting of small and fragile-shelled gastropods. Thus, different strategies have evolved to mitigate this limited shell supply. Sympagurus dimorphus (Studer, 1883) lives in association with a zoanthid cnidarian that creates a pseudo-shell that grows with the hermit crab. In contrast, Oncopagurus gracilis (Henderson, 1888) inhabits small, calcified gastropod shells. Therefore, we selected these two species as models to test sexual dimorphism and shape patterns of their chelipeds and cephalothoracic shield, due to their different shelter acquisition methods. We photographed the animals and digitized the images to employ comparative geometric morphometric techniques. We tested the differences in shape between the sexes within each species, and also tested sexual size dimorphism based on centroid size. For O. gracilis, we found shape differences for the chelipeds and cephalothoracic shield, however, we only observed sexual size dimorphism for the chelipeds. For S. dimorphus, an inverse pattern was found, in which females presented more robust chelipeds, and sexual size dimorphism was present in which males were larger. These differences can be reasonably explained by their shelter acquisition methods, in which O. gracilis depends on small shells that limit growth, while S. dimorphus grows with its cnidarian pseudo-shell. The robustness found in the shape patterns may also be related to their behaviors, e.g., in addition to competition for shells, they also fight during mating. However, we emphasize that future studies with other populations of these species are needed for comparative purposes

Conditions for efficient charge generation preceded by energy transfer process in non-fullerene organic solar cells

The minimum driving force strategy is applied to promote the exciton dissociation in organic solar cells (OSCs) without significant loss of open-circuit voltage. However, this strategy tends to promote F\"orster resonance energy transfer (FRET) from the donor to the acceptor (D-A), a consequence generally ignored until recently. In spite of the advances reported on this topic, the correlation between charge-transfer (CT) state binding energy and driving force remains unclear, especially in the presence of D-A FRET. To address this question, we employ a kinetic approach to model the charge separation in ten different D/A blends using non-fullerene acceptors. The model considers the influence of FRET on photoluminescence (PL) quenching efficiency. It successfully predicts the measured PL quenching efficiency for D or A photoexcitation in those blends, including the ones for which the D-A FRET process is relevant. Furthermore, the application of the model allows to quantifying the fractions of quenching loss associated with charge transfer and energy transfer. Fundamental relationships that controls the exciton dissociation was derived evidencing the key roles played by the Marcus inverted regime, exciton lifetime and mainly by the correlation between the driving force and binding energy of CT state. Based on those findings, we propose some strategies to maximize the quenching efficiency and minimize energy loss of OSCs in the presence of D-A FRET.Comment: 44 pages, 10 figures, 3 table