Theoretical design and characterization of new terpolymer donors based on PTB7Ir for high-efficiency triplet-material-based organic photovoltaics.

In the current work, eleven terpolymer donors with different electron-withdrawing groups were designed and investigated based on the reported PTB7Ir to screen outstanding donors for triplet-material-based organic photovoltaics (T-OPVs). Geometry structures, frontier molecular orbital energy levels, energy driving forces (Δ ), absorption spectra, energy differences between S and T states (Δ ), and driving forces of the triplet charge recombination (-Δ ) of PTB7Ir and designed 1-11 systems were evaluated by DFT and TD-DFT methods to estimate the light absorption abilities and the charge transfer dynamics. The results show that designed 5, 8, 10 and 11 possess larger spin-orbit couplings (SOC) affinity and smaller Δ and -Δ values, which could effectively suppress the triplet charge recombination process at the donor/acceptor interface.

Genome-Wide Analysis of Tubulin Gene Family in Cassava and Expression of Family Member during Various Stress.

Filamentous temperature-sensitive protein Z (Tubulin/FtsZ) family is a group of conserved GTP-binding (guanine nucleotide-binding) proteins, which are closely related to plant tissue development and organ formation as the major component of the cytoskeleton. According to the published genome sequence information of cassava (), 23 genes () were identified, which were divided into four main groups based on their type and phylogenetic characteristics. The same grouping generally has the same or similar motif composition and exon-intron structure.

Genome-Wide Analysis of Dynamin Gene Family in cassava () and Transcriptional Regulation of Family Members in Hormonal Treatments.

The Dynamin gene family play a significance role in many physiological processes, especially (Accumulation and replication of chloroplasts 5) in the process of plastid division. We performed a genome-wide analysis of the cassava Dynamin family based on the published cassava genome sequence and identified . 23 cassava Dynamins (MeDynamins) were identified and renamed.

miR-330 regulates interleukin-13-induced MUC5AC secretion by targeting Munc18b in human bronchial epithelial cells.

Mucus hypersecretion by airway epithelium and plugging of the airways are primary reasons of mortality in asthma patients and major causes of asthma disease progression and exacerbation. MUC5AC protein is a major component of airway mucus. MicroRNAs (miRNAs), a class of small noncoding RNAs, have emerged as moderators of MUC5AC production and secretion and are implicated in the pathogenesis of asthma.

Nonreciprocity in the dynamics of coupled oscillators with nonlinearity, asymmetry, and scale hierarchy.

In linear time-invariant dynamical and acoustical systems, reciprocity holds by the Onsager-Casimir principle of microscopic reversibility, and this can be broken only by odd external biases, nonlinearities, or time-dependent properties. A concept is proposed in this work for breaking dynamic reciprocity based on irreversible nonlinear energy transfers from large to small scales in a system with nonlinear hierarchical internal structure, asymmetry, and intentional strong stiffness nonlinearity. The resulting nonreciprocal large-to-small scale energy transfers mimic analogous nonlinear energy transfer cascades that occur in nature (e.

Exploring what prompts ITIC to become a superior acceptor in organic solar cell by combining molecular dynamics simulation with quantum chemistry calculation.

The interface characteristic is a crucial factor determining the power conversion efficiency of organic solar cells (OSCs). In this work, our aim is to conduct a comparative study on the interface characteristics between the very famous non-fullerene acceptor, ITIC, and a fullerene acceptor, PC71BM by combining molecular dynamics simulations with density functional theory. Based on some typical interface models of the acceptor ITIC or PC71BM and the donor PBDB-T selected from MD simulation, besides the evaluation of charge separation/recombination rates, the relative positions of Frenkel exciton (FE) states and the charge transfer states along with their oscillator strengths are also employed to estimate the charge separation abilities.

A theoretical exploration of the effect of fluorine and cyano substitutions in diketopyrrolopyrrole-based polymer donor for organic solar cells.

A series of polymer donor materials 1-5 based on diketopyrrolopyrrole and thiophene unit which have been widely used in organic solar cells (OSCs) were investigated based on quantum chemical calculations. The effect of fluorine and cyano substitutions in polymer donor materials was focused on. Based on the investigation on electronic structures and optical properties of the reported molecules 1 and 2 and the analysis on some parameters relevant to charge dissociation ability at donor/acceptor interface constituted by 1 and 2 with PCBM such as intermolecular charge transfer and recombination, driving force and Coulombic bound energy, we explained why fluorine substitution can improve OPV efficiency through strengthening eletron-withdrawing ability from a theoretical perspective.

Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics.

The upper efficiency of heterojunction organic photovoltaics depends on the increased open-circuit voltage (V ) and short-circuit current (J ). So, a higher lowest unoccupied molecular orbital (LUMO) level is necessary for organic acceptor material to possess higher V and more photons absorbsorption in the solar spectrum is needed for larger J . In this article, we theoretically designed some small molecule acceptors (2∼5) based on fluorene (F), benzothiadiazole, and cyano group (CN) referring to the reported acceptor material 2-[{7-(9,9-di-n-propyl-9H-fluoren-2-yl)benzo[c][1,2,5]thiadiazol-4-yl}methylene]malononitrile (1), the crucial parameters affecting photoelectrical properties of compounds 2∼5 were evaluated by the density functional theory (DFT) and time dependent density functional theory (TDDFT) methods.

Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?

A combined molecular dynamics (MD) and quantum chemical (QC) simulation method is utilized to investigate charge generation mechanism at TTF/TCNQ (tetrathiafulvalene/tetracyanoquinodimethane) heterojunction, which is a controversial donor/acceptor (D/A) interface for organic photovoltaic (OPV) devices. The TTF/TCNQ complexes extracted from MD simulation are classified into parallel and herringbone packings. And then, the amounts of charge transferred from ground states to different excited states and the corresponding energies of charge transfer (CT) state are compared and analyzed using QC simulation.

Synthesis, structures, and magnetic properties of metal-organic polyhedra based on unprecedented {V} isopolyoxometalate clusters.

Two isostructural vanadium-based metal-organic polyhedra (denoted as VMOP-16 and VMOP-17) were synthesized by a solvothermal method, which are built from unprecedented {V} isopolyoxometalate clusters and dicarboxylate ligands. To our knowledge, the {V} second building unit is reported for the first time and features the highest nuclearity of vanadium-oxygen clusters compared with reported vanadium-based MOPs.

Ligand-Directed Assembly of Polyoxovanadate-Based Metal-Organic Polyhedra.

Three new polyoxovanadate-based metal-organic polyhedra (VMOPs) have been successfully synthesized and structurally characterized. Single crystals of three VMOPs were obtained by reaction of VCl3 and different carboxylate ligands (2,5-H2TDA = thiophene-2,5-dicarboxylic acid for VMOP-4, m-H2BDC = 1,3-benzenedicarboxylic acid for VMOP-5, 2,6-H2NDC = 2,6-naphthalenedicarboxylic aid for VMOP-6) under solvothermal conditions. Though all of the three hybrids feature the same {V(V)V4(IV)} units, their structures exhibit differences changing from truncated triangular prism to truncated quadrangular prism to octahedron, mainly depending on the nature of carboxylate ligands.

Anderson-like alkoxo-polyoxovanadate clusters serving as unprecedented second building units to construct metal-organic polyhedra.

Unprecedented Anderson-like alkoxo-polyoxovanadate [V6O6(OCH3)9(μ6-SO4)(COO)3](2-) polyanions can serve as 3-connected second building units (SBUs) that assemble with dicarboxylate or tricarboxylate ligands to form a new family of metal organic tetrahedrons of V4E6 and V4F4 type (V = vertex, E = edge, and F = face). To our knowledge, this alkoxo-polyoxovanadate-based SBU is the first ever reported.

A designed bithiopheneimide-based conjugated polymer for organic photovoltaic with ultrafast charge transfer at donor/PC(71)BM interface: theoretical study and characterization.

In the current work, a series of bithiopheneimide (BTI)-based D-A copolymers were investigated based on the reported PDTSBTI (1) to screen excellent molecules toward organic photovoltaic (OPV) donor materials. It is found that the PCE based on the proposed derivative 4, where the silicon atom is replaced with vinyl and cyano groups on the DTS unit, shows a 70 percent improvement by Scharber diagrams compared with its prototype 1. Then, the charge transfer dynamics of 1/PC71BM and 4/PC71BM were investigated, including the intermolecular charge transfer (inter-CT) and recombination (inter-CR) rates.