Bulk Modulus Research Articles

First-principles investigations for electronic and thermoelectric properties of XGeF[formula omitted](X = K, Rb): Nonlocal corrections and SCAN insights

In this research work we have studied the electronic band structures, density of states and thermoelectric parameters of fluorine based cubic perovskites KGeF3 and RbGeF3 using PW, PBE, SCAN, rVV10 and vdW-DF3 exchange correlation functionals implemented in Quantum ESPRESSO for thermoelectric applications. The lattice constant and bulk modulus of KGeF3 (RbGeF3) is 4.409 (4.407 Å) and 50.8 (51.8 GPa), respectively. KGeF3 has band gap of 1.917eV and RbGeF3 has band gap of 1.982eV with PBE. The band structures of both compounds are consistent to total density of states. The Seebeck coefficient, power factor, electrical and thermal conductivity are studied in a wide range of temperature from 0 to 800K. The detailed study of band gaps and thermoelectric parameters with variety of DFT methods indicates the significance of KGeF3 and RbGeF3 in thermoelectric devices under high temperature.

Effects induced by η6-p-cymene ruthenium(II) complexes on Langmuir monolayers mimicking cancer and healthy cell membranes do not correlate with their toxicity

The mechanism of chemotherapeutic action of Ru-based drugs involves plasma membrane disruption and valuable insights into this process may be gained using cell membrane models. The interactions of a series of cytotoxic η6-p-cymene ruthenium(II) complexes, [Ru(η6-p-cymene)P(3,5-C(CH3)3-C6H3)3Cl2] (1), [Ru(η6-p-cymene)P(3,5-CH3-C6H3)3Cl2] (2), [Ru(η6-p-cymene)P(4-CH3O-3,5-CH3-C6H2)3Cl2] (3), and [Ru(η6-p-cymene)P(4-CH3O-C6H4)3Cl2] (4), were examined using Langmuir monolayers as simplified healthy and cancerous outer leaflet plasma membrane models. The cancerous membrane (CM1 and CM2) models contained either 40 % 1,2- dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) or 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), 30 % cholesterol (Chol), 20 % 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine (DPPE), and 10 % 1,2-dipalmitoyl-sn-glycero-3-phospho-l-serine (DPPS). Meanwhile, the healthy membrane (HM1 and HM2) models were composed of 60 % DPPC or DOPC, 30 % Chol and 10 % DPPE. The complexes affected surface pressure isotherms and decreased compressional moduli of cancerous and healthy membrane models, interacting with the monolayers headgroup and tails according to data from polarization-modulated infrared reflection absorption spectroscopy (PM-IRRAS). However, the effects did not correlate with the toxicity of the complexes to cancerous and healthy cells. Multidimensional projection technique showed that the complex (1) induced significant changes in the CM1 and HM1 monolayers, though it had the lowest cytotoxicity against cancer cells and is not toxic to healthy cells. Moreover, the most toxic complexes (2) and (4) were those that least affected CM2 and HM2 monolayers. The findings here support that the ruthenium complexes interact with lipids and cholesterol in cell membrane models, and their cytotoxic activities involve a multifaceted mode of action beyond membrane disruption.

A comprehensive theoretical analysis on structural, electronic, optical, and mechanical properties of Sr2VRuO6 compound

In this paper, using the FP-LAPW technique as implemented in the Wien2k code, we have studied the structural, electronic, optical, and mechanical properties of strontium-based compound Sr2VRuO6. In this study, we explore the properties of Sr2VRuO6 using various approximations. We present the total energy versus energy, employing the Wu-Cohen-Generalized Gradients Approximation (WC-GGA) for both nonmagnetic and ferromagnetic states. To determine the stability of this material in cubic structure, the tolerance factor (t) and octahedral factor (μ) have been calculated. The lattice parameters of Sr2VRuO6 were determined, and subsequent calculations yielded the compressive modulus, Young's modulus, shear modulus, and Poisson's ratio in both two and three dimensions. Analyzing the band structure of Sr2VRuO6 within the mBJ-GGA approximation the half metallic character is observed with an indirect bandgap of 2.34 eV. In addition, the total and partial density of states, as well as charge density maps for Sr2VRuO6 have been calculated. Furthermore, we investigated the real and imaginary parts of the dielectric function as functions of energy for Sr2VRuO6. Additionally, the study delved into the variation of the refractive index, absorption coefficient, reflectivity, and energy loss with respect to energy for Sr2VRuO6.

Research on high-temperature mechanical behaviour of carbon/phenolic composites under ultra-high heating rates

Fibre-reinforced resin matrix composites exhibit excellent resistance to ablation, thermal insulation and mechanical properties at high temperatures, making them widely used in aerospace engineering. Needle-punched reinforced carbon/phenolic composites are the most commonly used structural material for solid rocket engine nozzles. However, during the working process of the engine, the mechanical behaviour under ultra-high heating rates is difficult to characterise due to extreme loads. Therefore, in this study, specimens were carbonised before testing, and an electric heating testing machine was combined with an infrared thermal imager and digital image correlation system to characterise the mechanical behaviour of carbon/phenolic at ultra-high heating rates. The results indicate that at a heating rate of 200 °C/s, the compressive modulus increases linearly with temperature, reaching 63.1 GPa at 1400 °C. The maximum compressive strength is 61.9 MPa at 1400 °C, while the minimum is 27.4 MPa at 600 °C. Referring to the high-temperature damage constitutive model, a pyrolysis damage high-temperature strengthening constitutive model was constructed, accurately describing the in-plane compression mechanical behaviour of carbon/phenolic composites.

In vitro and in vivo investigation of chitosan/silk fibroin injectable interpenetrating network hydrogel with microspheres for cartilage regeneration

Articular cartilage is an avascular and almost acellular tissue with limited self-regenerating capabilities. Although injectable hydrogels have garnered a lot of attention as a promising treatment, a biocompatible hydrogel with adequate mechanical properties is yet to be created. In this study, an interpenetrating network hydrogel comprised of chitosan and silk fibroin was created through electrostatic and hydrophobic bonds, respectively. The polymeric network of the scaffold combined an effective microenvironment for cell activity with enhanced mechanical properties to address the current issues in cartilage scaffolds. Furthermore, microspheres (MS) were utilized for a controlled release of methylprednisolone acetate (MPA), around ~75 % after 35 days. The proposed scaffolds demonstrated great mechanical stability with ~0.047 MPa compressive moduli and ~145 kPa compressive strength. Moreover, the degradation rate of the samples (~45 % after 35 days) was optimized to match neo-cartilage formation. Furthermore, the use of natural biomaterials yielded good biocompatibility with ~76 % chondrocyte viability after 7 days. According to gross observation after 12 weeks the defect site of the treated groups was filled with minimally discernible boundary. These results were confirmed by histopathology assays were the treated groups showed higher chondrocyte count and collagen type II expression.

Chitosan catechol-tannic acid composite hydrogel and cryogel with antimicrobial and hemostatic properties

Hydrogels containing catechol group have received attention in the biomedical field due to their robust adhesive/cohesive capabilities, biocompatibility, and hemostatic abilities. Catechol-functionalized chitosan holds promise for preparing self-assembly hydrogels. However, issues of inefficient gelation and instability still persist in these hydrogels. In the current study, we synthesized chitosan catechol (CC) of high catechol substitution (~28 %) and combined CC with tannic acid (TA, which also contains catechol) to form self-healing CC-TA hydrogels. The catechol-enriched CC-TA composite hydrogels showed rapid gelation and mechanical reinforcement (shear modulus ~110 Pa). In situ coherent small-angle X-ray scattering (SAXS) coupled with rheometry revealed a morphological feature of mesoscale clusters (~20 nm) within CC-TA hydrogel. The clusters underwent dynamic destruction under large-amplitude oscillatory shear, corresponding with the strain-dependent and self-healing behavior of the CC-TA hydrogel. The composite hydrogel had osmotic-responsive and notable adhesive properties. Meanwhile, CC-TA composite cryogel prepared simply through freeze-thawing procedures exhibited distinctive macroporous structure (~200 μm), high water swelling ratio (~7000 %), and favorable compressive modulus (~8 kPa). The sponge-like cryogel was fabricated into swabs, demonstrating hemostatic capacity. The CC-TA composites, in both hydrogel and cryogel forms, possessed ROS scavenging ability, antimicrobial activity, and cell compatibility with potentials in biological applications.

Rigid polyurethane foams from commercial castor oil resins

Rigid polyurethane foams (RPUFs) are among the most used polymeric materials due to their tailorable properties. Greener and biobased polyol sources for synthesising RPUFs have been recently prototyped because of the ever-growing demand for more sustainable materials solutions. Castor Oil has also rapidly become one of the most successful alternatives to replace polyurethane fossil-based components. This study extensively investigates three types of RPUFs developed from commercially available Castor Oil-based resins, correlating their properties across different length scales. In particular, X-ray diffraction identified a characteristic peak whose intensity correlated with the apparent foam density, morphology (obtained from computed tomography scans) and mechanical properties. Furthermore, quasi-static compression and vibration transmissibility tests revealed distinctive anisotropic mechanical responses among the foams, with one type of RPUF consistently outperforming the others due to its lower porosity, reaching 13.3 MPa of compressive modulus. These findings demonstrate the possibility of tuning the mechanical properties of foams via compositional control.

Tuning the Piezoelectric Performance of K0.5Na0.5NbO3 through Li Doping: Insights from Structural, Elastic and Electronic Analyses.

The structural, elastic, piezoelectric, and electronic properties of Li-doped K0.5Na0.5NbO3 (K0.5-xNa0.5-yLix+yNbO3, KNN-L) are calculated. The properties of KNN-L are related to the Li-doping content and the replaced K or Na atoms. The bulk modulus, the shear modulus, and Young's modulus of KNN-L are mostly higher than those of KNN, and the hardness value increases. The Poisson ratio of KNN-L is lower than that of most KNN, and the ductility is reduced. All doped structures are direct band gap semiconductors. K0.5Na0.375Li0.125NbO3 has the largest piezoelectric charge constant, d33 = 44.72 pC/N, in the respective structures, which is 1.5 fold that of K0.5Na0.5NbO3 (29.15 pC/N). The excellent piezoelectric performance of Li-doping KNN-L was analyzed from the insights of elastic and electronic properties.

Experimental Study on Anisotropic Mechanical Characteristics of Shale under Triaxial Loading

Shale is composed of a rock matrix and bedding planes with a layered structure, resulting in significant anisotropy in its mechanical properties. In order to study the anisotropic mechanical properties of shale, the shale samples were prepared in different orientations with respect to the bedding planes, and the composition and microstructure of shale were first analyzed by X-ray diffractometer (XRD) and scanning electron microscope (SEM), and then the uniaxial and triaxial compression experiment on shale samples with five different bedding angles (the angle between the loading direction and the normal direction of the bedding planes, 0°, 30°, 45°, 60°, and 90°) were conducted under five confining pressures (0, 10, 20, 30, and 40 MPa), respectively; meanwhile, the acoustic emission (AE) test was carried out in the uniaxial test. The results indicate that the mechanical properties and parameters of shale have obvious anisotropy, and the AE characteristics of shale samples with different bedding angles are significantly different during uniaxial loading. Furthermore, the compressive strength and elastic modulus of the shale samples first decrease and then increase with the increase in the bedding angle under different confining pressures. Moreover, according to the anisotropic grade of compressive strength, the shale has moderate anisotropy. In addition, the failure mode of the shale samples is also anisotropic, and varies with the bedding angle and confining pressure.

The thermal equation of state of the magma Ocean

As the protolunar disk formed by the giant impact with the incoming asteroid Theia started to cool, the Earth condensed in its center as a molten planet. The outer layer, rich in lithophile oxides, formed the magma ocean, whose dynamical behavior heavily influenced the entire evolution of the early Earth. Here, we employ first-principles molecular dynamics simulations to characterize the magma ocean in its initial stage. We compute the compressibility and the viscosity of the molten pyrolite, which best approximates the bulk silicate Earth composition. With an extensive set of calculations, we span the entire relevant pressure-temperature range. We provide a detailed analysis of the athermal and thermal equations of state in various formulations. We obtain a linear temperature dependence for the bulk modulus using the 4th order Birch-Murnaghan equation of state. We show that the liquid silicate accommodates compression by the collapse of the second Si-O coordination sphere, whose corresponding coordination number passes from about 24 at the surface of the magma ocean to about 40 at its deepest point. We found that pyrolite melts have a very low viscosity, about one order of magnitude lower than that of molten basalt. We also propose a revised position of the critical point of the bulk silicate Earth, which lies around 6000 K and 1.1–1.2 kbars.

Comparative theoretical studies of BAs, AlAs, BBi and BSb compounds using density functional theory

A comprehensive investigation was conducted to analyze the physical properties, including electronic structure, optical characteristics, and thermoelectric properties, of four zinc blend structures: BAs, AlAs, BBi, and BSb. This analysis utilized first-principles calculations based on Density Functional Theory (DFT) and Boltzmann transport theories, implemented in the WIEN2K simulator program. The compounds examined displayed intriguing electronic and optical properties, such as low indirect band gaps of 0.726, 1.888, 0.867, and 1.51 eV for AlAs, BAs, BBi, and BSb, respectively. Moreover, these compounds exhibited high absorption in the UV–Visible region. Among the four compounds studied, BAs demonstrated exceptional structural stability due to its high bulk modulus and negative formation energy. The thermoelectric study revealed that the Seebeck coefficient decreased with increasing temperature, while the figure of merit was proportional to temperature enhancement. This behavior suggests that the investigated materials hold promise for applications in visible-light solar cell devices.

Polycaprolactone/β-Tricalcium Phosphate Composite Scaffolds with Advanced Pore Geometries Promote Human Mesenchymal Stromal Cells' Osteogenic Differentiation.

Critical-sized mandibular bone defects, arising from, for example, resections after tumor surgeries, are currently treated with autogenous bone grafts. This treatment is considered very invasive and is associated with limitations such as morbidity and graft resorption. Tissue engineering approaches propose to use 3D scaffolds that combine structural features, biomaterial properties, cells, and biomolecules to create biomimetic constructs. However, mimicking the complex anatomy and composition of the mandible poses a challenge in scaffold design. In our study, we evaluated the dual effect of complex pore geometry and material composition on the osteogenic potential of 3D printed scaffolds. The scaffolds were made of polycaprolactone (PCL) alone (TCP0), or with a high concentration of β-tricalcium phosphate (β-TCP) up to 40% w/w (TCP40), with two complex pore geometries, namely a star- (S) and a diamond-like (D) shape. Scanning electron microscopy and microcomputed tomography images confirmed high fidelity during the printing process. The D-scaffolds displayed higher compressive moduli than the corresponding S-scaffolds. TCP40 scaffolds in simulated body fluid showed deposition of minerals on the surface after 28 days. Subsequently, we assessed the differentiation of seeded bone marrow-derived human mesenchymal stromal cells (hMSCs) over 28 days. The early expression of RUNX2 in the cell nuclei confirmed the commitment toward an osteogenic phenotype. Moreover, alkaline phosphatase (ALP) activity and collagen deposition displayed an increasing trend in the D-scaffolds. Collagen type I was mainly present in the deposited extracellular matrix (ECM), confirming deposition of bone matrix. Finally, Alizarin Red staining showed successful mineralization on all the TCP40 samples, with higher values for the S-shaped scaffolds. Taken together, our study demonstrated that the complex pore architectures of scaffolds comprised TCP40 stimulated osteogenic differentiation and mineralization of hMSCs in vitro. Future research will aim to validate these findings in vivo.

Variations in the Compressive Modulus of Porous PDMS with Mixing Conditions

Variations in the Compressive Modulus of Porous PDMS with Mixing Conditions

Thin-Film Composite Membrane Compaction: Exploring the Interplay among Support Compressive Modulus, Structural Characteristics, and Overall Transport Efficiency.

Water scarcity has driven the demand for water production from unconventional sources and the reuse of industrial wastewater. Pressure-driven membranes, notably thin-film composite (TFC) membranes, stand as energy-efficient alternatives to the water scarcity challenge and various wastewater treatments. While pressure drives solvent movement, it concurrently triggers membrane compaction and flux deterioration. This necessitates a profound comprehension of the intricate interplay among compressive modulus, structural properties, and transport efficacy amid the compaction process. In this study, we present an all-encompassing compaction model for TFC membranes, applying authentic structural and mechanical variables, achieved by coupling viscoelasticity with Monte Carlo flux calculations based on the resistance-in-series model. Through validation against experimental data for multiple commercial membranes, we evaluated the influence of diverse physical parameters. We find that support polymers with a higher compressive modulus (lower compliance), supports with higher densities of "finger-like" pores, and "sponge-like" pores with optimum void fractions will be preferred to mitigate compaction. More importantly, we uncover a trade-off correlation between steady-state permeability and the modulus for identical support polymers displaying varying porosities. This model holds the potential as a valuable guide in shaping the design and optimization for further TFC applications and extending its utility to biological scaffolds and hydrogels with thin-film coatings in tissue engineering.

Broadband topology optimization of three-dimensional structural-acoustic interaction with reduced order isogeometric FEM/BEM

This paper presents a model order reduction method to accelerate broadband topology optimization of structural-acoustic interaction systems by coupling Finite Element Methods and Boundary Element Methods. The finite element method is used for simulating thin-shell vibration and the boundary element method for exterior acoustic fields. Moreover, the finite element and boundary element methods are implemented in the context of isogeometric analysis, whereby the geometric accuracy and high order continuity of Kirchhoff-Love shells can be guaranteed and meantime no meshing is necessary. The topology optimization method takes continuous material interpolation functions in the density and bulk modulus, and adopts adjoint variable methods for sensitivity analysis. The reduced order model is constructed based on second-order Arnoldi algorithm combined with Taylor's expansions which eliminate the frequency dependence of the system matrices. Numerical results show that the proposed algorithm can significantly improve the efficiency of broadband topology optimization analysis.

Properties and Performance of Epoxy Resin/Boron Acid Composites.

This research study focused on the effect of adding boric acid to epoxy resin in order to obtain a composite material with improved properties and performance. To this end, a fine powder of boric acid (H3BO3) was introduced into epoxy resin in different amounts, i.e., 0.5 g, 1.0 g, and 1.5 g. As the matrix of the epoxy composites, styrene-modified epoxy resin based on bisphenol A (BPA) (Epidian 53) was used. It was cross-linked with two types of curing agents, i.e., an amine (ET) and a polyamide (PAC). The mechanical properties of the obtained epoxy composites (in terms of compressive strength, compressive modulus, and compressive strain) were determined at room temperature in order to assess the effect of the addition of boron acid and of the type of curing agent employed to cure the epoxy on these characteristics. Calorimetric measurements were made to highlight any changes in the glass transition temperature (Tg) as a result of the addition of boric acid to epoxy resin. Finally, flammability tests were performed on both Epidian 53/PAC and Epidian 53/ET epoxy composites to analyze their fire behavior and consequently establish the effectiveness of the selected additive as a flame retardant.

A multiscale model to predict the equation of state of a saturated cement paste

An advanced multiscale analytical approach for predicting the Equation of State (EOS) of fully saturated cement pastes is presented. This approach models the matrix as an elastic–plastic material with linear hardening that includes capillary pores filled with water. The model takes into account both the stochastic variation of pore sizes and their spatial distribution. The microscale level is represented by a spherical medium having the mechanical properties of the cement paste matrix. A single spherical pore that is filled with compressible water is located at the center of the micro-domain. The behavior of the compressible water is modeled by the nonlinear Tait equation of state. The EOS at the macro level is obtained by averaging the micro level domain strains over the pore sizes and pore wall thicknesses. It is shown that the solution depends only on the ratio between the minimum pore wall thickness and the lower limit of capillary pore radius and is independent of each of these parameters separately. The EOS obtained by the proposed model shows good agreement with experimental data for cement paste with water/cement ratio w/c = 0.50. The performed parametric study shows that the bulk modulus and yield stress of undisturbed cement gel matrix significantly affect the EOS, while the variation of Poison ratio, plastic hardening parameter and minimum limit pore size and wall thickness (within physically accepted range) slightly affect the cement paste bulk behavior.

Effect of Public Fillers on Cement-Stabilized Recycled Mixes of Road Performance: Mechanical Properties, Microstructure, and Durability.

In order to address the challenges of resource utilization posed by construction waste, the substitution of natural aggregate (NA) with public fill (PF) contents was investigated for load reclamation and road grassroots applications. A comprehensive assessment of road performance for the recycled mixture was conducted, focusing on parameters such as unconfined compressive strength, splitting strength, compressive resilience modulus, dry shrinkage, and frost resistance. Additionally, the impact of incorporating PF at various types and replacement ratios on the microstructure of cement-stabilized aggregate (CSA) was analyzed. The results indicated that the unconfined compressive strength of cement-stabilized recycled mixture with varying PF contents meets the base strength requirements for heavy, medium, and light traffic pavement on secondary and sub-secondary roads in China. Notably, the unconfined compressive strength and resilience modulus follow a similar pattern, reaching their peak at a 25% PF content. Microscopic examination reveals that an appropriate PF content leads to the predominant formation of C(N)-A-S-H, hydrotalcite, Ca(OH)2, and CaCO3 as paste reaction products. As the replacement of public fill increases from 0% to 25%, there is a gradual stacking of gel products, which enhances the compactness of the microstructure by cementing together unreacted particles. Consequently, this process reduces dry shrinkage strain and effectively mitigates the formation of reflection cracks. Applying large quantities of public fill to road construction can effectively deal with various waste accumulation problems and produce a novel road material with significant social, economic, and environmental benefits.

Bamboo Structure and Its Impact on Mechanical Properties: A Case Study of Bambusa arundinaceae

Bamboo is a naturally occurring composite material, which exhibits a decomposable structure with varying composition. The distinct structural features of bamboo contribute to its exceptional strength and flexibility, making it an excellent choice for construction purposes. However, only a limited portion of bamboo species has been studied for its mechanical properties, and research on Bambusa arundinaceae has primarily focused on its pharmaceutical values. Therefore, we investigated the relationship between the structural characteristics of B. arundinaceae and its mechanical properties using axial compression experiments and tangential bending experiments. The results showed that the distribution density of vascular bundles (VBs) of B. arundinaceae ranged from 1.98 to 4.34 pcs/mm2,while the volume fraction of fiber sheaths (FSs) ranged from 35.82 to 42.58%. The average compressive strength, flexural strength, and flexural elasticity modulus were 113.99 MPa, 239.07 MPa, and 17.39 GPa, which were 97.56%, 64.07%, and 66.09% higher than those of moso bamboo (Phyllostachys edulis), respectively. The compressive strength, flexural strengths, and elasticity modulus of B. arundinaceae were positively correlated with both the distribution density of VBs and the volume fraction of FSs. These insights are crucial for the advancement of durable and efficient materials in diverse sectors including construction and manufacturing.

A density functional theory study of the structural, mechanical, optoelectronics and thermoelectric properties of InGeX3 (X = F, Cl) perovskites

Structural, electronic, lattice dynamics, optical, elastic, and thermoelectric features of Indium based Perovskite InGeX3 (X = F, Cl) are studied by using WIEN2k code within density functional theory DFT. A level of the Boltzmann transport theory is used to derive electronic transport coefficients together with anticipated electronic relaxation times. These compounds exhibit stability and are cubic with the space group Pm-3m 221, according to the structural analysis. The band structure having the 2.15 eV and 1.29 eV band gap and density of state (DOS) are calculated for electronic characteristics, indicating that both compounds are semiconducting. For the analysis of elastic characteristics, elastic constants, bulk modulus (49.99, 22.69), Poisson’s ratio (0.343, 0.261), anisotropy factor (0.52, 0.59), and Pugh’s ratio (2.87, 1.75) are examined. The ductile nature of the compounds is described by Pugh’s ratio, and the ionic nature can be ascertained by evaluating the Cauchy pressure. In the energy range of 0–10 eV, optical features like reflectivity, optical conductivity, refractive index, extinction coefficient and absorption coefficient are computed. These compounds broad-range absorption in the UV spectrum suggests that they could be good optoelectronic device candidates. The transport feature like Seebeck coefficient, thermal and lattice conductivity, power factor, electrical conductivity, and figure of merit zT (0.99, 0.98) can be calculated against temperature. The chemical potential against an excellent thermoelectric property of InGeX3 (X = F, Cl) have high figure of merit due to high Seebeck and electrical conductivity. These predicted outcomes indicated that both compounds are suitable candidates for thermoelectric applications. Such compounds can replace with other renewable energy sources in thermoelectric devices because of their powerful thermoelectric response.