Structure engineering of small molecules for organic solar cells

Abstract

Two 1,3-bis(thiophen-2-yl)?5,7-bis(2-ehtylhexyl)benzo-[1,2-c:4,5-c]-dithiophene-4,8-dione (BDD) based small molecules, SM1 and SM2 are designed and synthesized by incorporating benzodithiophene (BDT) central core, BDD dual accepting units and 3-ethyl rhodamine as endcap group with various number of BDT units. We systematically investigated the synthesis, optical and electrochemical properties, and photovoltaic characteristics of these donor materials. The number of BDT units have a significant influence on Jsc due to interconnected structure and results in a broader absorption on thin film. The inverted devices employed for both small molecules exhibited power conversion efficiencies of 0.41% for SM1 and 0.82% for SM2.     

Linking Morphology of Porous Media to Their Macroscopic Permeability by Deep Learning

Flow, transport, mechanical, and fracture properties of porous media depend on their morphology and are usually estimated by experimental and/or computational methods. The precision of the computational approaches depends on the accuracy of the model that represents the morphology. If high accuracy is required, the computations and even experiments can be quite time-consuming. At the same time, linking the morphology directly to the permeability, as well as other important flow and transport properties, has been a long-standing problem. In this paper, we develop a new network that utilizes a deep learning (DL) algorithm to link the morphology of porous media to their permeability. The network is neither a purely traditional artificial neural network (ANN), nor is it a purely DL algorithm, but, rather, it is a hybrid of both. The input data include three-dimensional images of sandstones, hundreds of their stochastic realizations generated by a reconstruction method, and synthetic unconsolidated porous media produced by a Boolean method. To develop the network, we first extract important features of the images using a DL algorithm and then feed them to an ANN to estimate the permeabilities. We demonstrate that the network is successfully trained, such that it can develop accurate correlations between the morphology of porous media and their effective permeability. The high accuracy of the network is demonstrated by its predictions for the permeability of a variety of porous media.

     

Problem-independent nonlinear switch for newly designed WENO-BO-Z scheme

The uniformly third-order WENO-BO-Z scheme has been proposed previously in an attempt to restore third-order accuracy at the second-order critical point via the reduction of nonlinear dissipation followed by the modification of nonlinear weights as well as to improve the intermediate bandwidth property of the linear optimal stencil of the classical WENO-JS scheme with respect to both dispersion and dissipation. However, a problem-dependent nonlinear switch was employed to turn on in the intermediate range of wavenumbers to avoid unnecessary nonlinear adaption of the WENO scheme and was mainly dependent on the trial-and-error threshold value of a switch parameter. In order to avoid the problem-dependent nature of this switch, a problem-independent nonlinear switch is suggested and investigated in this work. Benchmark problems, ranging from non-broadband to broadband, are solved using the WENO-BO-Z scheme, and a comparison of the suggested switch with the problem-dependent switch is made.     

Structure Determination of Cellulose Esters via Subsequent Functionalization and NMR Spectroscopy

New paths for the fast and reliable analysis of cellulose esters (CE) via subsequent functionalization and ¹H NMR spectroscopy were studied. Perpropionylation of the CE is an inexpensive and efficient method. For cellulose diacetates used as representative ester well resolved ¹H NMR spectra were obtained, which can be used for the calculation of the over all degree of substitution (DS) and the partial DS values at position 2, 3, and 6. No transesterification occurs during the subsequent acylation and a standard deviation of S² = 1.32 x 10⁻⁴ was found for a series of experiments. In case of more complex ester structures especially with extended aliphatic moieties per-4-nitrobenzoylation need to be applied prior to NMR measurements. The spectra obtained can be completely assigned and applied for the calculation of DS values.     

Hyperon-Neutron Elastic Scattering

It is shown that the Chou-Yang model can be extended to hyperon-neutron elastic reactions at high energies by assuming that the hadronic form factor of neutron is proportional to its magnetic form factor. It is also predicted that the scaling of magnetic form factor of neutron with charge as well as magnetic form factors of proton implies that the differential cross sections of corresponding hyperon-proton and hyperon-neutron reactions should be equal.     

Cavity dynamics of water drop impact onto immiscible oil pool with different viscosity

Acta Mechanica Sinica - In this work, we numerically study the impact of a water droplet onto a deep oil pool. Two fluids are immiscible and the viscosity of the pool liquid is changed...     

A Novel Method of Magnetic Nanoparticles Functionalized with Anti-Folate Receptor Antibody and Methotrexate for Antibody Mediated Targeted Drug Delivery

Therapeutic effects of anticancer medicines can be improved by targeting the specific receptors on cancer cells. Folate receptor (FR) targeting with antibody (Ab) is an effective tool to deliver anticancer drugs to the cancer cell. In this research project, a novel formulation of targeting drug delivery was designed, and its anticancer effects were analyzed. Folic acid-conjugated magnetic nanoparticles (MNPs) were used for the purification of folate receptors through a novel magnetic affinity purification method. Antibodies against the folate receptors and methotrexate (MTX) were developed and characterized with enzyme-linked immunosorbent assay and Western blot. Targeting nanomedicines (MNP-MTX-FR Ab) were synthesized by engineering the MNP with methotrexate and anti-folate receptor antibody (anti-FR Ab). The cytotoxicity of nanomedicines on HeLa cells was analyzed by calculating the % age cell viability. A fluorescent study was performed with HeLa cells and tumor tissue sections to analyze the binding efficacy and intracellular tracking of synthesized nanomedicines. MNP-MTX-FR Ab demonstrated good cytotoxicity along all the nanocomposites, which confirms that the antibody-coated medicine possesses the potential affinity to destroy cancer cells in the targeted drug delivery process. Immunohistochemical approaches and fluorescent study further confirmed their uptake by FRs on the tumor cells’ surface in antibody-mediated endocytosis. The current approach is a useful addition to targeted drug delivery for better management of cancer therapy along with immunotherapy in the future.     

3‐O‐Acetyl‐4‐deoxy‐4‐iodo‐β‐d‐fructo­furan­osyl 2,3,6‐tri‐O‐acetyl‐4‐chloro‐4‐deoxy‐α‐d‐gluco­pyran­oside

At 160 K, the gluco­pyran­osyl ring of the title compound, C₂₀H₂₈ClIO₁₃, has a near‐ideal ⁴C₁ conformation and the fructo­furan­osyl ring has a twist ⁴T₃ conformation. The two hydroxy groups are involved in intra‐ and intermolecular hydrogen bonds, with the latter interactions linking the mol­ecules into infinite one‐dimensional chains. The absolute configuration of the mol­ecule has been determined.     

脉冲电晕放电下的甲烷氧化偶联反应(英文)

研究了在常温,常压及惰性气体稀释的条件下,用脉冲电晕放电进行的甲烷氧化偶联（OCM）反应。在各种实验条件下,产物CZ烃由一6o／o乙烯,－70rk乙烷和一87％乙炔组成。甲烷的转化率及CZ烃的生成速率依赖于反应气中甲烷与氧气的比值,它们的流速及直流电源的电压等n通过调节这些实验条件,甲烷转化为C4烃的转化率可得到优化,在45kV高压,30ml。／min的流速下（反应气体组成为95％CHn与50／0O2）,CZ烃的最高选择性可达85O／O。当反应气体组成为80％CH4和20O／oOZ时,甲烷的最高转化率达23％。在间歇式反应器中,甲烷转化率随反应时间增长而提高,反应75分钟时甲烷转化率达7lO／O,而CZ烃的产物分布,尤其是乙炔的含量随反应时间增长而明显降低,这些实验结果支持了文献中提出的ZCH4～CZH6—CZH4～CZHZ～CO／COZ反应历程。     

Ultrasound-Assisted Extraction of Carotenoids from Carrot Pomace and Their Optimization through Response Surface Methodology

Ultrasound-assisted extraction (UAE) was used to extract carotenoids from the carrot pomace. To investigate the effect of independent variables on the UAE, the response surface methodology (RSM) with central-composite design (CCD) was employed. The study was conducted with three independent variables including extraction time (min), temperature (°C), and ethanol concentration (%). The results showed that the optimal conditions for UAE were achieved with an extraction time of 17 min, temperature of 32 °C, and ethanol concentration of 51% of total carotenoids (31.82 ± 0.55); extraction time of 16 min, temperature of 29 °C, and ethanol concentration of 59% for a combination of β-carotene (14.89 ± 0.40), lutein (5.77 ± 0.19), and lycopene (2.65 ± 0.12). The non-significant (p > 0.05) correlation under optimal extraction conditions between predicted and experimental values suggested that UAE is the more productive process than conventional techniques for the extraction of carotenoids from the carrot pomace.