In the past few years, the remarkable energy conversion efficiency of lead-halide-based perovskite solar cells (PSCs) has drawn extraordinary attention. However, some exposed problems in PSCs such as the low chemical stability and so forth are tough to eliminate. A fundamental understanding of ionic transport at the nanoscale is essential for developing high-performance PSCs based on the anomalous hysteresis current–voltage (I–V) curves and the poor stability. Our work is to understand the ionic transport mechanism by introducing suitable halogen substitution with insignificant impact on light absorption to hinder ion diffusion and thereby to seek a method to improve the stability. Herein, we used first-principles density functional theory (DFT) to calculate the band gaps and the optical absorption coefficients, and the interstitial and the vacancy defect diffusion barriers of halide in the orthogonal phase MAPbX3 (MA = CH3NH3, X = I, Br, I0.5Br0.5) perovskite, respectively. The research results show that a half bromine substitution not only prevents ion migration in perovskite, but also maintains a favorable light absorption capacity. It may be helpful to maintain the PSC’s property of light absorption with a similar atomic substitution. Furthermore, smaller atomic substitution for the halogen atoms may be essential for increasing the diffusion barrier.

Scale formation presents an enormous cost to the global economy. Classical nucleation theory dictates that to reduce the heterogeneous nucleation of scale, the surface should have low surface energy and be as smooth as possible. Past approaches have focused on lowering surface energy via the use of hydrophobic coatings and have created atomically smooth interfaces to eliminate nucleation sites, or both, via the infusion of lowsurface-energy lubricants into rough superhydrophobic substrates. Although lubricant-based surfaces are promising candidates for antiscaling, lubricant drainage inhibits their utilization. Here, we develop methodologies to deposit slippery omniphobic covalently attached liquids (SOCAL) on arbitrary substrates. Similar to lubricant-based surfaces, SOCAL has ultralow roughness and surface energy, enabling low nucleation rates and eliminating the need to replenish the lubricant. To enable SOCAL coating on metals, we investigated the surface chemistry required to ensure high-quality functionalization as measured by ultralow contact angle hysteresis (<3°). Using a multilayer deposition approach, we first electrophoretically deposit (EPD) silicon dioxide (SiO 2 ) as an intermediate layer between the metallic substrate and SOCAL. The necessity of EPD SiO 2 is to smooth (<10 nm roughness) as well as to enable the proper surface chemistry for SOCAL bonding. To characterize antiscaling performance, we utilized calcium sulfate (CaSO 4 ) scale tests, showing a 20× reduction in scale deposition rate than untreated metallic substrates. Descaling tests revealed that SOCAL dramatically decreases scale adhesion, resulting in rapid removal of scale buildup. Our work not only demonstrates a robust methodology for depositing antiscaling SOCAL coatings on metals but also develops design guidelines for the creation of antifouling coatings for alternate applications such as biofouling and high-temperature coking.

With the rapid development of sensing, communication, computing technologies, and analytics techniques, today’s manufacturing is marching towards a new generation of sustainability, digitalization, and intelligence. Even though the significance of both sustainability and intelligence is well recognized by academia, industry, as well as governments, and substantial efforts are devoted to both areas, the intersection of the two has not been fully exploited. Conventionally, studies in sustainable manufacturing and smart manufacturing have different objectives and employ different tools. Nevertheless, in the design and implementation of smart factories, sustainability, and energy efficiency are supposed to be important goals. Moreover, big data based decision-making techniques that are developed and applied for smart manufacturing have great potential in promoting the sustainability of manufacturing. In this paper, the state-of-the-art of sustainable and smart manufacturing is first reviewed based on the PRISMA framework, with a focus on how they interact and benefit each other. Key problems in both fields are then identified and discussed. Specially, different technologies emerging in the 4th industrial revolution and their dedications on sustainability are discussed. In addition, the impacts of smart manufacturing technologies on sustainable energy industry are analyzed. Finally, opportunities and challenges in the intersection of the two are identified for future investigation. The scope examined in this paper will be interesting to researchers, engineers, business owners, and policymakers in the manufacturing community, and could serve as a fundamental guideline for future studies in these areas.

A series of metal-free organic donor−acceptor (D−A) derivatives (ME01−ME06) of the known dye C281 were designed using first-principles calculations in order to evaluate their potential for applications in dye-sensitized solar cells (DSSCs). Their physical and electronic properties were calculated using density functional theory (DFT) and timedependent density functional theory (TD-DFT). These include molecular properties that are required to assess the feasibility of a dye to function in DSSCs: UV−vis absorption spectra, lightharvesting efficiency (LHE), and driving forces of electron injection (ΔG inj ). ME01, ME02, and ME04 are predicted to exhibit broad absorption optical spectra that cover the entire visible range, rendering these three dyes promising DSSC prospects. Device-relevant calculations on these three shortlisted dyes and the parent dye C281 were then performed, whereupon the dye molecules were adsorbed onto anatase TiO 2 surfaces to form the DSSC working electrode. Associated DSSC device characteristics of this dye•••TiO 2 interfacial structure were determined. These include the light-harvesting efficiency, the number of injected electrons, the electron-injection lifetime, and the quantum-energy alignment of the adsorbed dye molecule to that of its device components. In turn, these calculated parameters enabled the derivation of the DSSC device performance parameters: short-circuit current density, J SC , incident photon-to-electron conversion efficiency, IPCE, and open-circuit voltage, V OC . Thus, we demonstrate a systematic ab initio approach to screen rationally designed D−A dyes with respect to their potential applicability in high-performance DSSC devices.

The cetyltrimethylammonium bromide (CTAB)/2-octanol/water microemulsion system was used to synthesize barium fluoride nanoparticles. X-ray powder diffraction (XRD) analysis showed that the products were single phase. The results of scanning electron microscopy and calculations using the Scherrer equation from the line widths of the XRD have been used to estimate the average particle sizes of the powder products. The results showed that the nanoparticle size was affected by water content and surfactant (CTAB) concentration. As water content decreases from 14.2 to 9.47% (w/w), the particle size decreases from 75 to 40 nm. In addition, increasing the reaction times from 5 to 120 min increases the particle size from 75 to 150 nm, and increasing the amount of surfactant decreases the size of the particle. Luminescence spectra of the BaF 2 :Ce nanoparticles are also discussed.

We measure the room temperature thermal conductance of interfaces between an archetypal organic semiconductor copper phthalocyanine (CuPc) and several metals (aluminum, gold, magnesium, and silver) using the 3−ω method. The measured thermal boundary conductance (TBC) scales with bonding strength at the CuPc-metal interface, a correlation that is supported by molecular dynamics (MD) simulation, allowing the extrapolation of the effective interface Young's modulus. The trend in modeled interface modulus is in agreement with that deduced from adhesion tests, e.g., approximately 2 GPa for CuPc-gold and CuPc-silver interfaces, comparable to the van der Waals interaction strength of the materials. Using MD simulations in which the effects on thermal transport can be studied as a function of interfacial bond strength only, we isolate the relative contribution of acoustic mismatch and interface bond strength to TBC. Furthermore, measurements and modeling of organic/organic (e.g., CuPc/C60) interfaces reveal that the TBC of this system is not as sensitive to bonding strength as the CuPc/metal system, due to a larger overlap in the phonon density of states in the low frequency regime, despite the weak bonding between organic layers.

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The landscape of additional chromosomal alterations (ACAs) and their impact in chronic myeloid leukemia, blast phase (CML-BP) treated with tyrosine kinase inhibitors (TKIs) have not been well studied. Here, we investigated a cohort of 354 CML-BP patients treated with TKIs. We identified +8, an extra Philadelphia chromosome (Ph), 3q26.2 rearrangement, -7 and isochromosome 17q (i(17q)) as the major-route changes with a frequency of over 10%. In addition, +21 and +19 had a frequency of over 5%. These ACAs demonstrated lineage specificity: +8, 3q26.2 rearrangement, i(17q) and +19 were significantly more common in myeloid BP, and -7 more common in lymphoid BP; +Ph and +21 were equally distributed between two groups. Pearson correlation analysis revealed clustering of common ACAs into two groups: 3q26.2 rearrangement, -7 and i(17q) formed one group, and other ACAs formed another group. The grouping correlated with risk stratification of ACAs in CML, chronic phase. Despite the overall negative prognostic impact of ACAs, stratification of ACAs into major vs minor-route changes provided no prognostic relevance in CML-BP. The emergence of 3q26.2 rearrangement as a major-route change in the TKI era correlated with a high frequency of ABL1 mutations, supporting a role for TKI resistance in the changing cytogenetic landscape in CML-BP.