Experimental investigation on the thermophysical properties of beryllium oxide-based nanofluid and nano-enhanced phase change material

Journal of Thermal Analysis and Calorimetry - Low thermal conductivity is a primary issue in the development of efficient heat transfer fluids and materials required for the thermal management of...     

A dried blood spot assay with HPLC–MS/MS for the determination of larotrectinib in mouse blood and its application to a pharmacokinetic study

Larotrectinib is a first-generation tropomyosin kinase inhibitor, approved for the treatment of solid tumors. In this paper, we present a validated dried blood spot (DBS) method for the quantitation of larotrectinib from mouse blood using HPLC–MS/MS, which was operated under multiple reaction monitoring mode. To the DBS disc cards, acidified methanol enriched with internal standard (IS; enasidenib) was added and extracted using tert-butyl methyl ether as an extraction solvent with sonication. Chromatographic separation of larotrectinib and the IS was achieved on an Atlantis dC₁₈ column using 10 mm ammonium formate–acetonitrile (30:70, v/v) delivered at a flow-rate of 0.80 ml/min. Under these optimized conditions, the retention times of larotrectinib and the IS were ~0.93 and 1.37 min, respectively. The total run time was 2.50 min. Larotrectinib and the IS were analyzed using positive ion scan mode and parent–daughter mass to charge ion (m/z) transitions of 429.1 → 342.1 and 474.1 → 267.1, respectively, were used for the quantitation. The calibration range was 1.06–5,080 ng/ml. No matrix effect or carryover was observed. Hematocrit did not influence DBS larotrectinib concentrations. All of the validation parameters met the acceptance criteria. The applicability of the validated method was shown in a mouse pharmacokinetic study.     

A novel synthesis route for brookite rich titanium dioxide photocatalyst involving organic intermediate

Journal of Sol-Gel Science and Technology - High temperature stable brookite rich titanium dioxide of average crystallite size 20&;nbsp;nm has been prepared by a novel aqueous sol–gel...     

Exceptionally Plastic/Elastic Organic Crystals of a Naphthalidenimine-Boron Complex Show Flexible Optical Waveguide Properties

The design of molecular compounds that exhibit flexibility is an emerging area of research. Although a fair amount of success has been achieved in the design of plastic or elastic crystals, realizing multidimensional plastic and elastic bending remains challenging. We report herein a naphthalidenimine–boron complex that showed size-dependent dual mechanical bending behavior whereas its parent Schiff base was brittle. Detailed crystallographic and spectroscopic analysis revealed the importance of boron in imparting the interesting mechanical properties. Furthermore, the luminescence of the molecule was turned-on subsequent to boron complexation, thereby allowing it to be explored for multimode optical waveguide applications. Our in-depth study of the size-dependent plastic and elastic bending of the crystals thus provides important insights in molecular engineering and could act as a platform for the development of future smart flexible materials for optoelectronic applications.     

Cobalt oxide thin films for high capacity and stable Li-ion battery anode

Journal of Solid State Electrochemistry - Here, we report reactive DC-sputter deposited Co3O4 thin films as a promising and stable Li-ion battery anode. Thin films were deposited on stainless steel...     

Sparse approximate solutions to stochastic Galerkin equations

In this Note, we formulate a sparse Krylov-based algorithm for solving large-scale linear systems of algebraic equations arising from the discretization of randomly parametrized (or stochastic) elliptic partial differential equations (SPDEs). We analyze the proposed sparse conjugate gradient (CG) algorithm within the framework of inexact Krylov subspace methods, prove its convergence and study its abstract computational cost. Numerical studies conducted on stochastic diffusion models show that the proposed sparse CG algorithm outperforms the classical CG method when the sought solutions admit a sparse representation in a polynomial chaos basis. In such cases, the sparse CG algorithm recovers almost exactly the sparsity pattern of the exact solutions, which enables accelerated convergence. In the case when the SPDE solution does not admit a sparse representation, the convergence of the proposed algorithm is very similar to the classical CG method.     

Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy

We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents and catalysts for each retrosynthetic step. We introduce four metrics (coverage, class diversity, round-trip accuracy and Jensen–Shannon divergence) to evaluate the single-step retrosynthetic models, using the forward prediction and a reaction classification model always based on the transformer architecture. The hypergraph is constructed on the fly, and the nodes are filtered and further expanded based on a Bayesian-like probability. We critically assessed the end-to-end framework with several retrosynthesis examples from literature and academic exams. Overall, the frameworks have an excellent performance with few weaknesses related to the training data. The use of the introduced metrics opens up the possibility to optimize entire retrosynthetic frameworks by focusing on the performance of the single-step model only.

We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention.     

Solution-processed electrochemical synthesis of ZnFe2O4 photoanode for photoelectrochemical water splitting

Journal of Solid State Electrochemistry - Herein, we report the synthesis of ZnO nanorod films onto FTO (fluorine-doped tin oxide) substrates using the solution-processed electrodeposition method....     

Validated liquid chromatography–tandem mass spectrometry method for simultaneous quantitation of bendamustine and copanlisib in mouse plasma: Application to a pharmacokinetic study in mice

In this study, we report the development and validation of an LC–tandem mass spectrometry method for the simultaneous quantitation of bendamustine and copanlisib in mouse plasma as per the US FDA regulatory guidelines. The sample processing involves extraction of bendamustine and copanlisib along with internal standard (IS; warfarin) from 50 μL mouse plasma using a liquid–liquid extraction method. The chromatographic separation of bendamustine, copanlisib and the IS was achieved on an Atlantis dC₁₈ column using an isocratic mobile phase (5 mM ammonium acetate:methanol, 20:80 v/v). Bendamustine, copanlisib and the IS eluted at 0.88, 1.39 and 0.74 min, respectively, with a total run time of 2.5 min. The calibration curve ranged from 3.99–2996 and 4.33–3248 ng/mL for bendamustine and copanlisib, respectively. Inter- and intra-day precision and accuracy, stability in processed samples and upon storage, dilution integrity and incurred sample reanalysis were investigated for both the analytes. The intra- and inter-day precisions were in the ranges of 2.01%–5.05% and 2.74%–6.13% and 1.98%–7.64 and 8.62%–9.04% for bendamustine and copanlisib, respectively. Stability studies showed that both analytes were stable on bench top for 6 h, in auto-sampler for 24 and at −80°C for 30 days. The validated method was successfully applied to a pharmacokinetic study in mice.