Superior performance of the machine-learning GAP force field for fullerene structures

Structural Chemistry - Carbon force fields are widely used for obtaining structural properties of carbon nanomaterials. We evaluate the performance of a wide range of carbon force fields for...     

Thermal analysis of interpenetrating polymer networks through molecular dynamics simulations: a comparison with experiments

Journal of Thermal Analysis and Calorimetry - In this work, we verified the synthesis of a novel sequential interpenetrating polymer network, composed of poly(2-hexyl-ethylacrylate) and...     

Determining elemental strontium distribution in rat bones treated with strontium ranelate and strontium citrate using 2D micro-XRF and 3D dual energy K-edge subtraction synchrotron imaging

Strontium-based medications, such as strontium ranelate, have been suggested to have therapeutic effects in patients with osteoporosis. Strontium salts available off-shelf in stores across North America are assumed to provide similar effects as strontium ranelate and thus should lead to similar distributions of elemental strontium incorporated in bone. The objective of this study was to compare the spatial distribution of strontium in animal bones following the administration of strontium ranelate and strontium citrate. Seventeen-week-old Sprague–Dawley rats were split into three groups over 10 weeks and given 625 mg/kg/day of strontium ranelate and 676 mg/kg/day of strontium citrate; the control group received no additional supplementary strontium. The humeri were collected from all animals, and strontium distribution was mapped using 2D micro-XRF and 3D dual energy K-edge subtraction (KES) imaging. 2D and 3D elemental mapping methods demonstrated that strontium delivered during treatment by both salts had the same spatial distribution. 3D elemental strontium maps of treated animal bones showed that strontium was largely observed in the trabecular regions under the epiphyseal (growth) plate. The thickness of the strontium layers in both the strontium ranelate and strontium citrate sample was not significantly different (p = .9201). 2D micro-XRF and 3D dual-energy KES images effectively elucidated the spatial distribution of elemental strontium in calcified tissue. These methods provide a novel approach to evaluating the potential efficacy of strontium supplements in the treatment of osteoporosis.     

Preparation of tin oxide (IV) nanoparticles by a green chemistry method and investigation of its role in the removal of organic dyes in water purification

Research on Chemical Intermediates - In this research, tin oxide nanoparticles (SnO2-nanoparticles) are synthesized using sol–gel method in polymeric bed and considering the principals of...     

Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications,especially dye-sensitized solar cells

Research on Chemical Intermediates - A theoretical study on four organic dyes based on bis(4-hexyloxy)triphenylamine as donor and electron acceptor cyanoacrylic acid with a...     

A Triple Pore Network Model (T-PNM) for Gas Flow Simulation in Fractured,Micro-porous and Meso-porous Media

Transport in Porous Media - In this study, a novel triple pore network model (T-PNM) is introduced which is composed of a single pore network model (PNM) coupled to fractures and micro-porosities....