Computational Analysis of the Solid-State and Solvation Properties of Carbamazepine in Relation to its Polymorphism

The solvent-dependent polymorphism of the active pharmaceutical ingredient (API) carbamazepine is interpreted from calculations of the solid-state and API-solvent intermolecular interactions. These simulations suggested that apolar solute-solute interactions could be disrupted by apolar solvents. In contrast, the polar solute-solute interactions were found to be easily disrupted by polar and protic solvents. This is consistent with experimental observations that the crystallization of the metastable form II is more dominant in apolar solvents. The Mercury program remains the gold standard in terms of usability; however, further expansion into more complex simulation techniques could make this package of even greater use in pharmaceutical manufacturing workflows.     

Advanced Surface of Fibrous Activated Carbon Immobilized with FeO/TiO2 for Photocatalytic Evolution of Hydrogen under Visible Light

FeO-doped TiO₂ nanoparticle photocatalysts were immobilized onto the surface of fibrous activated carbon (ACF) via a sol-gel process. As an adsorbent and photocatalyst, FeO-TiO₂ on immobilized ACFs (FeO-TiO₂/ACF) greatly improved the photocatalysis rate of hydrogen production as compared with pure TiO₂ and ACF-TiO₂ under UV irradiation and visible light. The addition of ACFs surface significantly reduced the photogenerated pairs of electrons-hole recombination, thereby promoting the photocatalysis action of doped photo-metal oxides of FeO-TiO₂. Co-doping of FeO onto the lattice of the TiO₂ approach can improve the absorption activity of visible light through photo-metal oxide of TiO₂ and further enhance hydrogen production under visible light. The photocatalytic fabrics (FeO-TiO₂/ACF) were effortlessly split out from the experimental solution for re-utilization and exhibited high stability even after five complete regeneration cycles.     

Thermodynamic and Kinetic Studies of Uranium and REEs Leaching by Oxalic Acid from Abu-Tartur Phosphate Rock,Western Desert,Egypt

Radiochemistry - Leaching of uranium and REEs with oxalic acid from the Egyptian Abu-Tartur phosphate rock (PR) was studied. The effect exerted on the leaching process by oxalic acid concentration,...     

Effective Excitation of Magnetoelectric Voltage Harmonics in a Ferromagnet–Piezoelectric Structure by Current Passing through the Magnetic Layer

Technical Physics Letters - The magnetoelectric (ME) effect in a planar amorphous ferromagnet–piezoelectric lead zirconate titanate (PZT) composite structure can be effectively excited by...     

A Constitutive Equation of Thermoelasticity for Solid Materials

A new constitutive equation of thermoelasticity for crystals is presented based on the interatomic potential and solid mechanics at finite temperature. Using the new constitutive equation, the calculations for crystal copper and graphene are carried out under different loading paths at different temperatures. The calculated results are in good agreement with those of the previous thermoelasticity constitutive equation based on quantum mechanics, which clearly indicates that our new constitutive equation of thermoelasticity is correct. A lot of comparisons also show that the present theory is more concise and efficient than the previous thermal stress theory in the practical application.     

Tensor Q-rank: new data dependent definition of tensor rank

Machine Learning - Recently, the $${ Tensor}~{ Nuclear}~{ Norm}~{ (TNN)}$$ regularization based on t-SVD has been widely used in various low tubal-rank tensor recovery tasks. However, these models...