Freeform generative design of complex functional structures.

Generative machine learning is poised to revolutionise a range of domains where rational design has long been the de facto approach: where design is practically a time consuming and frustrating process guided by heuristics and intuition. In this article we focus on the domain of flow chemistry, which is an ideal candidate for generative design approaches. We demonstrate a generative machine learning framework that optimises diverse, bespoke reactor elements for flow chemistry applications, combining evolutionary algorithms and a scalable fluid dynamics solver for in silico performance assessment.

Use of Perfluorochemicals in Li-Air Batteries: A Critical Review.

As lithium-ion (Li-ion) batteries approach their theoretical limits, alternative energy storage systems that can power technology with greater energy demands must be realized. Li-metal batteries, particularly Li-air batteries (LABs), are considered a promising energy storage candidate due to their inherent lightweight and energy-dense properties. Unfortunately, LAB practicality remains hindered by inadequate oxygen solubility and diffusion rates within the electrolyte, both which are fundamental for LAB operation.

Fluorinated Boron-Based Anions for Higher Voltage Li Metal Battery Electrolytes.

Lithium metal batteries (LMBs) require an electrolyte with high ionic conductivity as well as high thermal and electrochemical stability that can maintain a stable solid electrolyte interphase (SEI) layer on the lithium metal anode surface. The borate anions tetrakis(trifluoromethyl)borate ([B(CF)]), pentafluoroethyltrifluoroborate ([(CF)BF]), and pentafluoroethyldifluorocyanoborate ([(CF)BF(CN)]) have shown excellent physicochemical properties and electrochemical stability windows; however, the suitability of these anions as high-voltage LMB electrolytes components that can stabilise the Li anode is yet to be determined. In this work, density functional theory calculations show high reductive stability limits and low anion-cation interaction strengths for Li[B(CF)], Li[(CF)BF], and Li[(CF)BF(CN)] that surpass popular sulfonamide salts.

Spectroscopic and Computational Study of Boronium Ionic Liquids and Electrolytes.

Boronium cation-based ionic liquids (ILs) have demonstrated high thermal stability and a >5.8 V electrochemical stability window. Additionally, IL-based electrolytes containing the salt LiTFSI have shown stable cycling against the Li metal anode, the "Holy grail" of rechargeable lithium batteries.

The interaction of ethylammonium tetrafluoroborate [EtNH][BF] ionic liquid on the Li(001) surface: towards understanding early SEI formation on Li metal.

The electrode cyclability of high energy density Li-metal batteries can be significantly improved with the use of ionic liquid (IL) based electrolytes, which can ameliorate device issues through the suppression of dendrite initiation and propagation. This enhancement is often attributed to the formation of a stable solid electrolyte interphase (SEI) layer between the electrode and the electrolyte. In this paper, we have modelled the adsorption of the IL ethylammonium tetrafluoroborate [EtNH3+][BF4-] on a Li(001) surface, using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations to capture the initial stages of the SEI layer formation, and gain a greater insight into the stability of [EtNH3+][BF4-] on a lithium surface.

Evaluation of novel Griess-reagent candidates for nitrite sensing in aqueous media identified molecular fingerprint searching.

The Griess reaction is the most often exploited colorimetric method for the quantitative analysis of nitrite in aqueous media. The application of the currently used reagents are associated with limitations ( linear response range). Herein, molecular fingerprint searching on well-known Griess-reagents was used as a tool for the identification of structurally similar, new reagent candidate molecules.

Modeling corrosion inhibition efficacy of small organic molecules as non-toxic chromate alternatives using comparative molecular surface analysis (CoMSA).

Traditionally many structural alloys are protected by primer coatings loaded with corrosion inhibiting additives. Strontium Chromate (or other chromates) have been shown to be extremely effectively inhibitors, and find extensive use in protective primer formulations. Unfortunately, hexavalent chromium which imbues these coatings with their corrosion inhibiting properties is also highly toxic, and their use is being increasingly restricted by legislation.

Insight into the aging effect on enhancement of hydrogen-sensing characteristics of a zirconia-based sensor utilizing a Zn-Ta-O-based sensing electrode.

A significant enhancement in the hydrogen (H2) sensitivity as well as selectivity after aging for more than 40 days has been observed for a mixed-potential-type sensor using ZnO (+84 wt % Ta2O5) as the sensing electrode (SE) and yttria-stabilized zirconia (YSZ) as the solid electrolyte. The effect of the aging process in enhancing the sensing characteristics of the sensor using ZnO (+84 wt % Ta2O5)-SE was studied here by investigating the changes in the morphology, crystal structure, chemical surface state, and catalytic properties of the SE material before and after aging at 500 °C for 80 days. X-ray diffraction measurements confirmed that the crystal structure of the SE material was found to be unaffected by aging, while the morphological change observed via scanning electron microscopy imaging indicated a decrease in the porosity and an increase in the particle size after aging.

Improvement of toluene selectivity via the application of an ethanol oxidizing catalytic cell upstream of a YSZ-based sensor for air monitoring applications.

The sensing characteristics of a yttria-stabilized zirconia (YSZ)-based sensor utilizing a NiO sensing-electrode (SE) towards toluene (C(7)H(8)) and interfering gases (C(3)H(6), H(2), CO, NO(2) and C(2)H(5)OH) were evaluated with a view to selective C(7)H(8) monitoring in indoor atmospheres. The fabricated YSZ-based sensor showed preferential responses toward 480 ppb C(2)H(5)OH, rather than the target 50 ppb C(7)H(8) at an operational temperature of 450 °C under humid conditions (RH is approximately equal to 32%). To overcome this limitation, the catalytic activity of Cr(2)O(3), SnO(2), Fe(2)O(3) and NiO powders were evaluated for their selective ethanol oxidation ability.

Sensing behavior of YSZ-based amperometric NO₂ sensors consisting of Mn-based reference-electrode and In₂O₃ sensing-electrode.

Yttria-stabilized zirconia (YSZ)-based amperometric NO(2) sensors comprised of an In(2)O(3) sensing-electrode (SE), a Pt counter-electrode (CE) and a Mn(2)O(3) reference-electrode (RE) in both tubular and rod geometries were fabricated and their sensing characteristics were examined. For comparative purposes, the performance of the In(2)O(3)-SE and Pt-CE were also examined against an internal Pt/air-RE. Experimental observations of tubular YSZ-based gas sensors revealed that a three-electrode system exhibited better electrical signal stability, when compared with a two-electrode system.

Construction of sensitive and selective zirconia-based CO sensors using ZnCr2O(4)-based sensing electrodes.

The carbon monoxide (CO) sensitivity of a mixed-potential-type yttria-stabilized zirconia (YSZ)-based tubular-type sensor utilizing a ZnCr(2)O(4) sensing electrode (SE) was tuned by the addition of different precious metal nanoparticles (Ag, Au, Ir, Pd, Pt, Ru and Rh; 1 wt % each) into the sensing layer. After measuring the electromotive force (emf) response of the fabricated SEs to 100 ppm of CO against a Pt/air-reference electrode (RE), the ZnCr(2)O(4)-Au nanoparticle composite electrode (ZnCr(2)O(4)(+Au)-SE) was found to give the highest response to CO. A linear dependence on the logarithm of CO concentration in the range of 20-800 ppm at an operational temperature of 550 °C under humid conditions (5 vol % water vapor) was observed.

High-temperature anodized WO3 nanoplatelet films for photosensitive devices.

Anodization at elevated temperatures in nitric acid has been used for the production of highly porous and thick tungsten trioxide nanostructured films for photosensitive device applications. The anodization process resulted in platelet crystals with thicknesses of 20-60 nm and lengths of 100-1000 nm. Maximum thicknesses of approximately 2.

Electrowetting of superhydrophobic ZnO nanorods.

This paper reports the electrowetting properties of ZnO nanorods. These nanorods were grown on indium tin oxide (ITO) substrates using different liquid-phase deposition techniques and hydrophobized with sputtered Teflon. The surfaces display superhydrophobic properties.