Modification of a desktop FFF printer via NIR laser addition for upconversion 3D printing.

Traditional photopolymer-based 3D printing methods require sequential printing of thin layers, due to short penetration depths of UV or blue light sources used by these techniques. In contrast, upconversion 3D printing circumvents the layer-by-layer limitation by taking advantage of upconversion luminescence processes and the high penetration depths offered by near-infrared (NIR) lasers, allowing for selective crosslinking of voxels at any depth or position within the resin container. The implementation of this technique required the construction of a 3D printer with the ability of focusing the laser on any point of the space.

Molecular dynamics simulations of displacement cascades in LiAlO and LiAlO ceramics.

Molecular dynamics was employed to investigate the radiation damage due to collision cascades in LiAlO and LiAlO, the latter being a secondary phase formed in the former during irradiation. Atomic displacement cascades were simulated by initiating primary knock-on atoms (PKA) with energy values = 5, 10 and 15 keV and the damage was quantified by the number of Frenkel pairs formed for each species: Li, Al and O. The primary challenges of modeling an ionic system with and without a core-shell model for oxygen atoms were addressed and new findings on the radiation resistance of these ceramics are presented.

Tag and Snag: A New Platform for Bioactive Natural Product Screening from Mixtures.

Natural products provide an unparalleled diversity of small molecules to fuel drug screening efforts, but deconvoluting the pharmacological activity of natural product mixtures to identify key bioactive compounds remains a vexing and labor-intensive process. Therefore, we have developed a new platform to probe the non-specific pharmacological potential of compounds present in common dietary supplements via shotgun derivatization with isotopically labeled propanoic acid, a live cell affinity assay, which was used to selectively recognize the population of compounds which bind tightly to HeLa cells in culture, and a computational LC-MS data analysis of isotopically labeled compounds from cell lysate. The data analysis showed that hundreds of compounds were successfully derivatized in each extract, and dozens of those compounds showed high affinity for HeLa cells.

Uncertainty quantification for Bayesian active learning in rupture life prediction of ferritic steels.

Three probabilistic methodologies are developed for predicting the long-term creep rupture life of 9-12 wt%Cr ferritic-martensitic steels using their chemical and processing parameters. The framework developed in this research strives to simultaneously make efficient inference along with associated risk, i.e.

Energy-dispersive X-ray spectroscopy and atom-probe tomography data quantifying component-ratios of multicomponent nano-precipitates in ion-irradiated ceria.

Samples of ∼1 µm films of CeO doped with 2 wt% Mo, 1.5 wt% Ru, 0.75 wt% Pd, 0.

Machine learning assisted prediction of the Young's modulus of compositionally complex alloys.

We identify compositionally complex alloys (CCAs) that offer exceptional mechanical properties for elevated temperature applications by employing machine learning (ML) in conjunction with rapid synthesis and testing of alloys for validation to accelerate alloy design. The advantages of this approach are scalability, rapidity, and reasonably accurate predictions. ML tools were implemented to predict Young's modulus of refractory-based CCAs by employing different ML models.

Adsorption of Rare Earth Ce and Pr Ions by Hydrophobic Ionic Liquid.

This study reports the use of hydrophobic ionic liquid (IL) based on D-galactose for the recovery of Ce (III) and Pr (III) ions from solutions. The equilibrium data were obtained by optimization of batch parameters, and various isotherms and kinetic models were utilised to predict the mechanistic process of sequestration of ions. The Arrhenius activation energies are found to be between 5-40 kJ, suggesting the physisorption process of ions onto IL.

A machine learning aided interpretable model for rupture strength prediction in Fe-based martensitic and austenitic alloys.

The class of 9-12% Cr ferritic-martensitic alloys (FMA) and austenitic stainless steels have received considerable attention due to their numerous applications in high temperature power generation industries. To design high strength steels with prolonged service life requires a thorough understanding of the long-term properties, e.g.

A new non-diffusional gas bubble production route in used nuclear fuel: implications for fission gas release, cladding corrosion, and next generation fuel design.

A novel relationship between noble metal phase particles and fission gas bubble production in used nuclear fuel is described. The majority of Te atoms within noble metal phase undergo radioactive decay to form stable Xe within a few hours after particle formation. This results in the production of clusters of Xe atoms contained within the solid metal matrix exhibiting an equivalent gas bubble pressure approaching 1 GPa.

Highly Selective Supported Graphene Oxide Membranes for Water-Ethanol Separation.

A polyethersulfone (PES)-supported graphene oxide (GO) membrane has been developed by a simple casting approach. This stable membrane is applied for ethanol/water separation at different temperatures. The 5.

Molecular Dynamics Simulations Reveal that Water Diffusion between Graphene Oxide Layers is Slow.

Membranes made of stacked layers of graphene oxide (GO) hold the tantalizing promise of revolutionizing desalination and water filtration if selective transport of molecules can be controlled. We present the findings of an integrated study that combines experiment and molecular dynamics simulation of water intercalated between GO layers. We simulated a range of hydration levels from 1 wt.

Ketosteroid Standardized Cissus quadrangularis L. Extract and its Anabolic Activity: Time to Look Beyond Ketosteroid?

Background: Cissus quadrangularis (CQ) L. reported to contain 3-ketosteroids and have bone health benefits.

Aim: This study aimed at establishing the relationship between the ketosteroid content and anabolic as well as bone health-promoting activities of various Cissus extracts in well-established orchidectomized (ORX) rat model.

Use of bergenin as an analytical marker for standardization of the polyherbal formulation containing Saxifraga ligulata.

Background: Bergenin is the principle constituent of the well-known medicinal plant Saxifraga ligulata. Bergenin has anti-inflammatory, antipyretic, antiviral, immunostimulant, antihyperglycemic, and antioxidant properties. In this study, the presence of bergenin in Saxifraga ligulata and the formulations was identified using high performance thin layer chromatograpy fingerprinting technique.

Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane.

We report the results of ab initio molecular dynamics simulations of a model Nafion polymer membrane initially equilibrated using classical molecular dynamics simulations. We studied three hydration levels (λ) of 3, 9, and 15 H2O/SO3(-) corresponding to dry, hydrated, and saturated fuel cell membrane, respectively. The barrier for proton transfer from the SO3(-)-H3O(+) contact ion pair to a solvent-separated ion pair decreased from 2.

Insight from molecular modelling: does the polymer side chain length matter for transport properties of perfluorosulfonic acid membranes?

We present a detailed analysis of the nanostructure of the short side chain (SSC) perfluorosulfonic acid membrane and its effect on H(2)O clustering, H(3)O(+) and H(2)O diffusion, and mean residence times of H(2)O near SO(3)(-) groups based on molecular dynamics simulations. We studied a range of hydration levels (λ) at temperatures of 300 and 360 K, and compare the results to our findings in the benchmark Nafion® membrane. The water cluster diameter is nearly the same in the two membranes, while the extent of SO(3)(-) clustering is more in the SSC membrane.

Outcomes of patients with appendicitis who present to an outer metropolitan hospital.

Background: The present study investigates patients with acute appendicitis who presented to a hospital with no acute surgical service (group A) and compares the outcomes of these patients with those that presented to a tertiary centre with an acute surgical service within the same health network (group B). All group A patients were transferred to the group B hospital for appendicectomy.

Methods: During a 10-month period, 257 patients (80 in group A, 177 in group B) with acute appendicitis were analysed retrospectively.

Molecular structure and transport dynamics in perfluoro sulfonyl imide membranes.

We report a detailed and comprehensive analysis from classical molecular dynamics simulations of the nanostructure of a model of hydrated perfluoro sulfonyl imide (PFSI) membrane, a polymeric system of interest as a proton conductor in polymer electrolyte membrane fuel cells. We also report on the transport dynamics of water and hydronium ions, and water network percolation in this system. We find that the water network percolation threshold for PFSI, i.

Atomistic simulation of track formation by energetic recoils in zircon.

We have performed classical molecular dynamics simulations of fission track formation in zircon. We simulated the passage of a swift heavy ion through crystalline zircon using cylindrical thermal spikes with energy deposition (dE/dx) of 2.5-12.

Atomistic simulations of perfluoro phosphonic and phosphinic acid membranes and comparisons to Nafion.

We used classical molecular dynamics simulations to investigate the morphology and proton transport properties of perfluoro phosphonic (FPA) and phosphinic acid (FPA-I) membranes that have potential applications in low-temperature fuel cells. We systematically investigated these properties as a function of the hydration level. We examined changes in structure, transport dynamics of water and hydronium ions, and water network percolation relative to those in Nafion membrane to examine the effect of functional group acidity on these properties.

Modeling the nanophase structural dynamics of phenylated sulfonated poly ether ether ketone ketone (Ph-SPEEKK) membranes as a function of hydration.

Solvated phenylated sulfonated poly ether ether ketone ketone (Ph-SPEEKK) membranes in the presence of hydronium ions were modeled by classical molecular dynamics simulations. The characterization of the nanophase structure and dynamics of such membranes was carried out as a function of the water content λ, where λ is the number of water molecules per sulfonate group, for λ values of 3.5, 6, 11, 25, and 40.

Scrotal hematoma resulting from extracorporeal shock wave lithotripsy for a renal calculus: a sign of retroperitoneal hemorrhage.

We report a rare case of a patient presenting with scrotal hematoma associated with retroperitoneal hemorrhage after extracorporeal shock wave lithotripsy (ESWL). We propose a mechanism for the formation of scrotal hematoma and its importance as a sign of retroperitoneal hemorrhage.

Structure and dynamics of N,N-diethyl-N-methylammonium triflate ionic liquid, neat and with water, from molecular dynamics simulations.

We investigated by means of molecular dynamics simulations the properties (structure, thermodynamics, ion transport, and dynamics) of the protic ionic liquid N,N-diethyl-N-methylammonium triflate (dema:Tfl) and of selected aqueous mixtures of dema:Tfl. This ionic liquid, a good candidate for a water-free proton exchange membrane, is shown to exhibit high ion mobility and conductivity. The radial distribution functions reveal a significant long-range structural correlation.