We studied the elastic properties of crystalline energetic materials within the framework of density functional theory with van der Waals interactions (DFT-D3(BJ) and rev-vdW-DF2). The full sets of elastic constants were computed. The computed parameters are in good agreement with the experimental data. Among the crystals studied in this work, FOX7 had the lowest compressibility value of 0.0034 GPa and had the highest anisotropy. Crystalline pentaerythritol tetranitrate had almost isotropic mechanical properties.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7807743 | PMC |
| http://dx.doi.org/10.1021/acsomega.0c05152 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Anisotropic Elasticity, Spin-Orbit Coupling, and Topological Properties of ZrTe and NiTe: A Comparative Study for Spintronic and Nanoscale Applications.
Nanomaterials (Basel)
January 2025
Department of Electrical and Computer Engineering, North Carolina State University, Raleigh, NC 27606, USA.
The present work investigates the interfacial and atomic layer-dependent mechanical properties, SOC-entailing phonon band structure, and comprehensive electron-topological-elastic integration of ZrTe and NiTe. The anisotropy of Young's modulus, Poisson's ratio, and shear modulus are analyzed using density functional theory with the TB-mBJ approximation. NiTe has higher mechanical property values and greater anisotropy than ZrTe.
View Article and Find Full Text PDFComparative In Vitro Study of Sol-Gel-Derived Bioactive Glasses Incorporated into Dentin Adhesives: Effects on Remineralization and Mechanical Properties of Dentin.
J Funct Biomater
January 2025
Department of Conservative Dentistry, School of Dentistry, Kyung Hee University, Seoul 02447, Republic of Korea.
To overcome limitations of dentin bonding due to collagen degradation at a bonded interface, incorporating bioactive glass (BAG) into dentin adhesives has been proposed to enhance remineralization and improve bonding durability. This study evaluated sol-gel-derived BAGs (BAG79, BAG87, BAG91, and BAG79F) and conventional melt-quenched BAG (BAG45) incorporated into dentin adhesive to assess their remineralization and mechanical properties. The BAGs were characterized by using field-emission scanning electron microscopy (FE-SEM) and transmission electron microscopy for surface morphology.
View Article and Find Full Text PDFRole of the Molecular Mass on the Elastic Properties of Hybrid Carrageenan Hydrogels.
Gels
January 2025
Institute for Polymers and Composites, University of Minho, 5800-048 Guimarães, Portugal.
A set of carrageenans produced in the potassium form and with chemical structures varying from pure iota-carrageenans to nearly pure kappa-carrageenans is submitted to ultrasonication to reduce their molecular masses Mw while maintaining a constant chemical structure and a polydispersity index around 2. The kinetics of ultrasound-induced chain scission are found to be slower for polysaccharides richer in kappa-carrageenan disaccharide units. From the elasticity of samples directly gelled in a rheometer at 1 /% in 0.
View Article and Find Full Text PDFThree-Dimensional Printable Magnetic Hydrogels with Adjustable Stiffness and Adhesion for Magnetic Actuation and Magnetic Hyperthermia Applications.
Gels
January 2025
Department of Mechanical and Aerospace Engineering, University of Houston, Houston, TX 77204, USA.
Stimuli-responsive hydrogels hold immense promise for biomedical applications, but conventional gelation processes often struggle to achieve the precision and complexity required for advanced functionalities such as soft robotics, targeted drug delivery, and tissue engineering. This study introduces a class of 3D-printable magnetic hydrogels with tunable stiffness, adhesion, and magnetic responsiveness, prepared through a simple and efficient "one-pot" method. This approach enables precise control over the hydrogel's mechanical properties, with an elastic modulus ranging from 43 kPa to 277 kPa, tensile strength from 93 kPa to 421 kPa, and toughness from 243 kJ/m to 1400 kJ/m, achieved by modulating the concentrations of acrylamide (AM) and FeO nanoparticles.
View Article and Find Full Text PDFAnalysis of Morphologic and Rheological Properties of Hyaluronic Acid Gel Fillers to Body Contouring and Its Clinical Correlation.
Gels
January 2025
Private Practice, São Paulo 05455-000, SP, Brazil.
The demand for minimally invasive body contouring procedures, particularly for gluteal augmentation, has grown significantly. This study evaluates the morphologic and rheological properties of four commercially available hyaluronic acid (HA) fillers used for body contouring and explores their clinical implications. Critical parameters such as storage modulus (G'), loss modulus (G″), complex modulus (G*), and damping factor (tan δ) were measured using oscillatory rheological tests to assess each filler's elasticity, viscosity, and viscoelastic profile.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!