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https://www.readbyqxmd.com/read/28535125/preparation-and-characterization-of-adefovir-dipivoxil-stearic-acid-cocrystal-with-enhanced-physicochemical-properties
#1
Jeong-Woong Seo, Kyu-Min Hwang, Sung-Hoon Lee, Dong-Wook Kim, Eun-Seok Park
The objectives of this study were to prepare cocrystal composed of adefovir dipivoxil (AD) and stearic acid (SA) and to investigate the enhanced properties of the cocrystal. The cocrystal was prepared by antisolvent precipitation and characterized by scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR), X-ray powder diffraction (XRPD), and differential scanning calorimetry (DSC). The enhanced properties were evaluated by dissolution testing, permeability studies, and powder rheology analysis...
May 23, 2017: Pharmaceutical Development and Technology
https://www.readbyqxmd.com/read/28533011/effect-of-surface-treatments-on-repair-with-composite-resin-of-a-partially-monoclinic-phase-transformed-yttrium-stabilized-tetragonal-zirconia
#2
Beatriz Regalado Galvão Ribeiro, Marilia Regalado Galvão Rabelo Caldas, Antonio Alves Almeida, Renata Garcia Fonseca, Gelson Luis Adabo
STATEMENT OF PROBLEM: Studies of composite resin repairs of yttrium-tetragonal zirconia polycrystal (Y-TZP) are usually performed in its tetragonal phase, but it may be partially transformed into a monoclinic phase in a clinical fracture. PURPOSE: The purpose of this in vitro study was to evaluate the effect of airborne-particle abrasion (APA) and a bonding agent on the shear bond strength (SBS) between a composite resin and hydrothermally aged Y-TZP. MATERIAL AND METHODS: Specimens (7...
May 20, 2017: Journal of Prosthetic Dentistry
https://www.readbyqxmd.com/read/28532077/preparation-of-robust-braid-reinforced-poly-vinyl-chloride-ultrafiltration-hollow-fiber-membrane-with-antifouling-surface-and-application-to-filtration-of-activated-sludge-solution
#3
Zhuang Zhou, Saeid Rajabzadeh, Lifeng Fang, Taro Miyoshi, Yuriko Kakihana, Hideto Matsuyama
Braid-reinforced hollow fiber membranes with high mechanical properties and considerable antifouling surface were prepared by blending poly(vinyl chloride) (PVC) with poly(vinyl chloride-co-poly(ethylene glycol) methyl ether methacrylate) (poly(VC-co-PEGMA)) copolymer via non-solvent induced phase separation (NIPS). The tensile strength of the braid-reinforced PVC hollow fiber membranes were significantly larger than those of previously reported various types of PVC hollow fiber membranes. The high interfacial bonding strength indicated the good compatibility between the coating materials and the surface of polyethylene terephthalate (PET)-braid...
August 1, 2017: Materials Science & Engineering. C, Materials for Biological Applications
https://www.readbyqxmd.com/read/28532027/evaluation-of-different-surface-treatments-on-fiber-post-cemented-with-a-self-adhesive-system
#4
Maíra Prado, Juliana N Marques, Gisele Damiana Pereira, Eduardo M da Silva, Renata A Simão
Surface treatment of fiber-reinforced posts can increase adhesion, especially on the post/resin cement interface. The purpose of this in vitro study was to evaluate the effect of different surface treatments on fiber post cemented with a self-adhesive system. Sixty fiberglass epoxy resin posts were cleaned, dried and divided into 6 groups (n=10): Control (no surface treatment), silane (silane coupling agent was applied homogeneously on surface), 24% hydrogen peroxide (H2O2) (immersion during 1min), blasting (blasting with aluminum oxide for 30s), NH3 plasma (plasma treatment for 3min) and HMDSO plasma (plasma treatment for 15min)...
August 1, 2017: Materials Science & Engineering. C, Materials for Biological Applications
https://www.readbyqxmd.com/read/28530836/nuclear-quantum-effects-in-water-reorientation-and-hydrogen-bond-dynamics
#5
David Mark Wilkins, David E Manolopoulos, Silvio Pipolo, Damien Laage, James T Hynes
We combine classical and ring polymer molecular dynamics simulations with the molecular jump model to provide a molecular description of the nuclear quantum effects (NQEs) on water reorientation and hydrogen-bond dynamics in liquid H2O and D2O. We show that while the net NQEs is negligible in D2O, it leads to a ∼13% acceleration in H2O dynamics compared to a classical description. Large angular jumps exchanging hydrogen-bond partners are the dominant reorientation pathway (just as in a classical description); the faster reorientation dynamics arise from the increased jump rate constant...
May 22, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28530814/reactive-molecular-dynamics-simulations-to-understand-mechanical-response-of-thaumasite-under-temperature-and-strain-rate-effects
#6
Shahin Hajilar, Behrouz Shafei, Tao Cheng, Andres Jaramillo-Botero
Understanding the structural, thermal, and mechanical properties of thaumasite is of great interest to the cement industry, mainly because it is the phase responsible for the aging and deterioration of civil infrastructures made of cementitious materials attacked by external sources of sulfate. Despite its importance, the effects of temperature and strain rate on the mechanical response of thaumasite have remained unexplored to date. In this study, the mechanical properties of thaumasite are fully characterized using the reactive molecular dynamics (RMD) method...
May 22, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28530799/bioinspired-interface-engineering-for-moisture-resistance-in-nacre-mimetic-cellulose-nanofibrils-clay-nanocomposites
#7
Kun Yao, Shu Huang, Hu Tang, Yeping Xu, Gerd Buntkowsky, Lars A Berglund, Qi Zhou
The interfacial adhesion design between "mortar" and "bricks" is essential for mechanical and barrier performance of nanocellulose-based nacre-mimetic nanocomposites, especially at high moisture conditions. To address this fundamental challenge, dopamine (DA) has been conjugated to cellulose nanofibrils (CNFs) and subsequently assembled with montmorillonite (MTM) to generate layered nanocomposite films inspired by the strong adhesion of mussel adhesive proteins to inorganic surfaces under water. The selective formation of catechol/metal ion chelation and hydrogen bonding at the interface between MTM platelets and CNFs bearing DA renders transparent films with strong mechanical properties, particularly at high humidity and in wet state...
May 22, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28530091/3d-bioprinting-of-highly-thixotropic-alginate-methylcellulose-hydrogel-with-strong-interface-bonding
#8
Huijun Li, Yu Jun Tan, Kah Fai Leong, Lin Li
A robust alginate/methylcellulose (Alg/MC) blend hydrogel, with a strategy to improve adhesion between printed layers, has been fabricated for the first time for 3D bioprinting. The optimized Alg/MC blend hydrogel exhibits highly thixotropic property, great extrudability and stackability. With treatment by a trisodium citrate (TSC) solution, the interfacial bonding between printed layers is significantly improved. The TSC solution acts as a chelating agent to remove the superficial calcium ions at each layer...
May 22, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28528931/evaluation-of-alternative-monomers-to-hema-for-dental-applications
#9
Sven Tauscher, Jörg Angermann, Yohann Catel, Norbert Moszner
OBJECTIVE: The objective of this work is to find potential alternative monomers to 2-hydroxyethyl methacrylate (HEMA) for dental materials (self-etch adhesives and luting composites). METHODS: Monomers 1-9 were tested as potential HEMA substitutes. Methacrylates 4, 5 and 6 and (N-methyl)acrylamides 7-9 were synthesized and characterized by (1)H NMR spectroscopy. The reactivity of each monomer was studied using photo-DSC. Mixtures of monomers 1-9 with the urethane dimethacrylate UDMA (1/1: wt/wt) were formulated and cured...
May 18, 2017: Dental Materials: Official Publication of the Academy of Dental Materials
https://www.readbyqxmd.com/read/28528876/modeling-covalent-modifier-drugs
#10
REVIEW
Ernest Awoonor-Williams, Andrew G Walsh, Christopher N Rowley
In this review, we present a summary of how computer modeling has been used in the development of covalent modifier drugs. Covalent modifier drugs bind by forming a chemical bond with their target. This covalent binding can improve the selectivity of the drug for a target with complementary reactivity and result in increased binding affinities due to the strength of the covalent bond formed. In some cases, this results in irreversible inhibition of the target, but some targeted covalent inhibitor (TCI) drugs bind covalently but reversibly...
May 18, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28528477/human-cost-burden-of-exposure-to-endocrine-disrupting-chemicals-a-critical-review
#11
REVIEW
Gregory G Bond, Daniel R Dietrich
Recently published papers have alleged that exposures to endocrine disrupting chemicals (EDCs) are causing substantial disease burdens in the EU and US and are consequently costing society hundreds of billions of dollars annually. To date, these cost estimates have not undergone adequate scientific scrutiny, but nevertheless are being used aggressively in advocacy campaigns in an attempt to fundamentally change how chemicals are tested, evaluated and regulated. Consequently, we critically evaluated the underlying methodology and assumptions employed by the chief architects of the disease burden cost estimates...
May 20, 2017: Archives of Toxicology
https://www.readbyqxmd.com/read/28527844/evaluation-of-various-pretreatments-to-fiber-post-on-the-push-out-bond-strength-of-root-canal-dentin
#12
Ömer Kırmalı, Özlem Üstün, Alper Kapdan, Alper Kuştarcı
INTRODUCTION: The aim of this in vitro study was to compare the effect of different pretreatments (fiber post) with the laser-activated irrigation (LAI) technique (for removal of the smear layer) on root canal dentin in terms of push-out bond strength (PBS) in a fiber post. METHODS: Fifty freshly extracted mandibular single-rooted premolars were prepared, and LAI was applied to all roots (17% EDTA was 5 mL for 120 seconds with an erbium, chromium:yttrium-scandium-gallium-garnet laser [0...
May 17, 2017: Journal of Endodontics
https://www.readbyqxmd.com/read/28527812/adhesive-interfacial-characteristics-and-the-related-bonding-performance-of-four-self-etching-adhesives-with-different-functional-monomers-applied-to-dentin
#13
Ruirui Wang, Yilin Shi, Tingting Li, Yueping Pan, Yu Cui, Wenwei Xia
OBJECTIVES: To examine the interfacial chemical and morphological characteristics of four self-etching adhesives bonded to dentin with different functional monomers. Further, to evaluate the effects of this interaction between functional monomers and dentin on short-term in vitro bonding performance of the four adhesives. METHODS: Clearfil SE Bond (CSE) and Scotchbond Universal (SU) containing 10-methacryloxydecyl dihydrogen phosphate (10-MDP), Optibond XTR (OX) containing glycero-phosphate dimethacrylate (GPDM), and Adper Easy One (AEO) containing 6-methacryloyloxyhexyl dihydrogen phosphate (6-MHP) were applied to the dentin surface according to the instructions supplied with each...
May 17, 2017: Journal of Dentistry
https://www.readbyqxmd.com/read/28527471/the-electron-shuffle-cerium-influences-samarium-4f-orbital-occupancy-in-heteronuclear-ce-sm-oxide-clusters
#14
Jared O Kafader, Josey E Topolski, Vicmarie Marrero-Colon, Srinivasan S Iyengar, Caroline Chick Jarrold
The anion photoelectron (PE) spectra along with supporting results of density functional theory (DFT) calculations on SmO(-), SmCeOy(-), and Sm2Oy(-) (y = 1, 2) are reported and compared to previous results on CeO(-) [M. Ray et al., J. Chem. Phys. 142, 064305 (2015)] and Ce2Oy(-) (y = 1, 2) [J. O. Kafader et al., J. Chem. Phys. 145, 154306 (2016)]. Similar to the results on CexOy(-) clusters, the PE spectra of SmO(-), SmCeOy(-), and Sm2Oy(-) (y = 1, 2) all exhibit electronic transitions to the neutral ground state at approximately 1 eV e(-)BE...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28527449/correlated-matrix-fluctuation-mediated-activated-transport-of-dilute-penetrants-in-glass-forming-liquids-and-suspensions
#15
Rui Zhang, Kenneth S Schweizer
We formulate a microscopic, force-level statistical mechanical theory for the activated diffusion of dilute penetrants in dense liquids, colloidal suspensions, and glasses. The approach explicitly and self-consistently accounts for coupling between penetrant hopping and matrix dynamic displacements that actively facilitate the hopping event. The key new ideas involve two mechanistically (at a stochastic trajectory level) coupled dynamic free energy functions for the matrix and spherical penetrant particles...
May 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28522005/biocompatible-microcrystalline-cellulose-particles-from-cotton-wool-and-magnetization-via-a-simple-in-situ-co-precipitation-method
#16
Mehnaz Rashid, Mohammad Abdul Gafur, Mostafa Kaiyum Sharafat, Hideto Minami, Mohd Abdul Jalil Miah, Hasan Ahmad
This investigation describes the preparation of magnetically doped degradable microcrystalline cellulose (MCC) nanocomposite particles with application potential in biotechnology, solid support for biomolecule/water purification, oil recovery from water and beyond. MCC was first extracted from cotton wool, the most abundant biocompatible polymer, by sulfuric acid hydrolysis and the effect of acid strength was examined. The size of the elongated fiber structure was reduced with increasing acid strength. MCC particles extracted by treatment with 70% sulfuric acid were used to prepare magnetic MCC nanocomposite particles...
August 15, 2017: Carbohydrate Polymers
https://www.readbyqxmd.com/read/28521204/numerical-simulations-of-mechanical-and-ignition-deflagration-responses-for-pbxs-under-low-to-medium-level-velocity-impact-loading
#17
Kun Yang, Yanqing Wu, Fenglei Huang, Ming Li
An effective computational model is required to accurately predict the dynamic responses in accidental initiations of explosives. The present work uses a series of two-dimensional mechanical-chemical simulations performed via a hydrodynamic-code, DREXH-2D, to efficiently describe the mechanical and ignition-deflagration responses of cased cylindrical polymer-bonded explosives (PBXs) undergoing a low-to-medium-level impact (70-350m/s) in longitudinal direction. The ignition response was predicted based on an ignition criterion of effective plastic work...
May 8, 2017: Journal of Hazardous Materials
https://www.readbyqxmd.com/read/28520433/toward-a-rigorous-definition-of-a-strength-of-any-interaction-between-bader-s-atomic-basins
#18
Ivan V Ananyev, Valentina A Karnoukhova, Artem O Dmitrienko, Konstantin A Lyssenko
Strength of interaction between Bader's atomic basins, enclosed by zero-flux surfaces of electron distribution, was proposed to be a measure of elastic deformation of an interaction. The set containing 53 atomic aggregate and covering all range of interaction strength (from van-der-Waals interactions to triple covalent bonds) was calculated by DFT and perturbation theory methods. Further analysis was performed to seek correlations between various local quantities based on electron density and effective force constants of stretching diatomic vibrations...
May 18, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28520218/lithium-bond-chemistry-in-lithium-sulfur-batteries
#19
Ting-Zheng Hou, Wen-Tao Xu, Xiang Chen, Hong-Jie Peng, Jia-Qi Huang, Qiang Zhang
Lithium-sulfur (Li-S) battery is a promising high-energy-density energy storage system. The strong anchoring of intermediates is widely accepted to retard the shuttle of polysulfides in a working battery. However, the understanding of the intrinsic chemistry is still deficient. Inspired by the concept of hydrogen bond, herein we focus on the Li bond chemistry in Li-S batteries through sophisticated quantum chemical calculations, in combination with 7Li nuclear magnetic resonance (NMR). Identified as Li bond, the strong dipole-dipole interaction between Li polysulfides and Li-S cathode materials originates from the electron-rich donors (e...
May 18, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28517977/injectable-chelate-setting-hydroxyapatite-cement-prepared-by-using-chitosan-solution-fabrication-material-properties-biocompatibility-and-osteoconductivity
#20
Toshiisa Konishi, Michiyo Honda, Masaki Nagaya, Hiroshi Nagashima, Eng San Thian, Mamoru Aizawa
An injectable chelate-setting hydroxyapatite cement (IP6-HAp), formed by chelate-bonding capability of inositol phosphate (IP6), was developed. The effects of ball-milling duration of starting HAp powder and IP6 concentration on the material properties such as injectability and mechanical strength of the cement were examined. The cement powder was prepared by ball-milling the as-synthesized HAp powder for 5 min using ZrO2 beads with a diameter of 10 mm, followed by another 60 min with ZrO2 beads with a diameter of 2 mm, and thereafter surface-modified with 5000 ppm of IP6 solution...
May 2017: Journal of Biomaterials Applications
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