Adsorptive separation of CH4, H2, CO2, and N2 using fullerene pillared graphene nanocomposites: Insights from molecular simulations.

CONTEXT: The adsorptive separation performances of fullerene pillared graphene nanocomposites (FPGNs) with tunable micro and meso porous morphology are investigated for the binary mixtures of CH4, H2, CO2 and N2 by using grand canonical Monte Carlo (GCMC) simulations. Different fullerene types are considered in designs as pillar to investigate the effects of porosity on the gas separation performances of FPGNs, and the GCMC simulations are performed for an equimolar binary mixture of CO2/H2, CO2/CH4, CO2/N2 and CH4/H2 inspired by industrial gas mixtures. It is found that CO2/N2, CO2/H2 and CH4/H2 selectivity of FPGNs are about 72, 410 and 145 at 298 K and 1 bar, which are higher than those for several adsorbent materials reported. METHODS: Five different FPGN models which contain covalently bonded periodical fullerene and graphene units were constructed using C60, C180, C320, C540 and C720 fullerenes, followed by geometry optimization using Open Babel. All GCMC simulations of adsorption were performed in the RASPA. The adsorption isotherms of FPGNs for pure gases are comparatively examined, and their performances are discussed based on the pore structure and isosteric heat of adsorption. Then, the separation factors of FPGNs for equimolar binary mixtures of these gases are elucidated from the difference in the heat of adsorption and the adsorption selectivity.

Biomechanical Behavior Evaluation of Resin Cement with Different Elastic Modulus on Porcelain Laminate Veneer Restorations Using Micro-CT-Based Finite Element Analysis.

The aim of this study is to evaluate the biomechanical behavior of the porcelain laminate veneer restorations (PLV) of the maxillary central incisor luted with two types of resin cements having different incisal preparations: butt joint and palatal chamfer. Biomechanical analyses were performed using the micro-CT-based finite element models, and von Mises stress and strain values of the PLV, resin cement, adhesive layer, and tooth structure were computed. The PLV with butt joint preparation showed larger stress values than those of restored with palatal chamfer preparation, regardless of the elasticity of the cement and loading conditions. An increase in the elasticity modulus of the resin cement induced slightly larger stresses on the adhesive layer, tooth tissues, and restorative materials. Overall, this study demonstrates the role of the preparation design and luting materials on the mechanical behavior of the PLV restorations and discusses the potential failure mechanisms of the PLV restorations under different loading mechanisms.

Computational Modeling of T Cell Hypersensitivity during Coronavirus Infections Leading to Autoimmunity and Lethality.

The human angiotensin-converting enzyme 2 (hACE2) receptor is the primary receptor for SARS-CoV-2 infection. However, the presence of alternative receptors such as the transmembrane glycoprotein CD147 has been proposed as a potential route for SARS-CoV-2 infection. The outcomes of SARS-CoV-2 spike protein binding to receptors have been shown to vary among individuals. Additionally, some patients infected with SARS-CoV-2 develop autoimmune responses. Given that CD147 is involved in the hyperactivation of memory T cells resulting in autoimmunity, we investigated the interaction of the SARS-CoV-2 viral spike protein with CD147 receptor and retinal specific CD147 Ig0 domain in silico using molecular docking and molecular dynamics (MD) simulations. The results indicated that binding involves two critical residues Lys63 and Asp65 in a ubiquitous CD147 isoform, potentially leading to the hyperactivation of T cells for only SARS-CoV-2, but not for SARS-CoV or MERS-CoV. Overall binding was confirmed by docking simulations. Next, MD analyses were completed to verify the docking poses. Polar interactions suggested that the interaction via Lys63 and Asp65 might be one of the determinants associated with severe COVID-19 outcomes. Neither did SARS-CoV nor MERS-CoV bind to these two critical residues when molecular docking analyses were performed. Interestingly, SARS-CoV was able to bind to CD147 with a lower affinity (-4.5 kcal/mol) than SARS-CoV-2 (-5.6 kcal/mol). Furthermore, Delta and Omicron variants of SARS-CoV-2 did not affect the polar interactions with Lys63 and Asp65 in CD147. This study further strengthens the link between SARS-CoV-2 infection and autoimmune responses and provides novel insights for prudent antiviral drug designs for COVID-19 treatment that have implications in the prevention of T cell hyperactivation.

Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites.

The objective of this study is to investigate the methane adsorption performance of fullerene pillared graphene nanocomposites (FPGNs) with adjustable micro and meso porous morphology and high surface/weight ratios. Different types of fullerenes are considered as pillar units to adjust the porosity of FPGNs. The gravimetric, volumetric and deliverable methane storage capacities of FPGNs are examined using grand canonical Monte Carlo (GCMC) simulations. The lithium doping strategy is also employed to further improve the methane adsorption performance of FPGNs. GCMC simulations revealed that FPGNs have promising potential for methane storage applications with the appropriate selection of design parameters. In particular, the simulation results demonstrated that the gravimetric absolute methane uptake of FPGNs could reach 12.5 mmol/g at 298 K and 40 bars and, this value could be increased up to 19.7 mmol/g with appropriate doping ratio under the same conditions.

Thermal-stress analysis of ceramic laminate veneer restorations with different incisal preparations using micro-computed tomography-based 3D finite element models.

Main objective of this study is to investigate the thermal behavior of ceramic laminate veneer restorations of the maxillary central incisor with different incisal preparations such as butt joint and palatinal chamfer using finite element method. In addition, it is also aimed to understand the effect of different thermal loads which simulates hot and cold liquid imbibing in the mouth. Three-dimensional solid models of the sound tooth and prepared veneer restorations were obtained using micro-computed tomography images. Each ceramic veneer restoration was made up of ceramic, luting resin cement and adhesive layer which were generated based on the scanned images using computer-aided design software. Our solid model also included the remaining dental tissues such as periodontal ligament and surrounding cortical and spongy bones. Time-dependent linear thermal analyses were carried out to compare temperature changes and stress distributions of the sound and restored tooth models. The liquid is firstly in contact with the crown area where the maximum stresses were obtained. For the restorations, stresses on palatinal surfaces were found larger than buccal surfaces. Through interior tissues, the effect of thermal load diminished and smaller stress distributions were obtained near pulp and root-dentin regions. We found that the palatinal chamfer restoration presents comparatively larger stresses than the butt joint preparation. In addition, cold thermal loading showed larger temperature changes and stress distributions than those of hot thermal loading independent from the restoration technique.

Effect of attachment types and number of implants supporting mandibular overdentures on stress distribution: a computed tomography-based 3D finite element analysis.

The objective of this study was to calculate stresses in bone tissue surrounding uncoupled and splinted implants that are induced by a bite force applied to the mandible and to determine whether the number of mandibular overdenture supporting implants in mandibular bone influence the stress distribution. A human adult edentulous mandible retrieved from a formalin fixed cadaver was used to define the geometry of finite element (FE) model and the FE model was verified with experimental measurements. Following the FE model validation, three different biting situations were simulated for the 2-, 3- and 4-implant retentive anchor as well as bar attachment overdentures under vertical loading of 100 N. As a result of the analyses, it was concluded that an increment in implant number and the splinted attachment type tended to cause lower stresses and the use of two single attachments seems to be a safe and sufficient solution for the treatment of mandibular edentulism with overdentures.

The influence of the attachment type and implant number supporting mandibular overdentures on stress distribution: an in vitro study, part I.

OBJECTIVES: The main goal of this study was to compare the stress distribution of mandibular overdentures (OVD) with different numbers of supporting implants and single versus splinted attachment types. MATERIALS AND METHODS: Four different biting situations were simulated for the 2-, 3-, and 4-implant retentive anchor as well as bar attachment OVDs on a formalin-fixed cadaver mandible, and strains were recorded under vertical loading of 100 N. RESULTS: The calculated von Mises values from measured strains in all measurement sites and loading conditions for nonsplinted attachments (retentive anchor) were higher than splinted (bar) attachments. CONCLUSIONS: It may be concluded that in cases with low quality and quantity of bone, the increase in number of implants and the use of a splinted attachment should be preferred to reduce forces emerging around the implants during function. The use of 2 single attachments in cases with good bone quality and ideal size implants still seems to be a safe and sufficient solution for the treatment of mandibular edentulism with OVDs.