Bond Contact Research Articles

Effectiveness of a silane coupling agent in a resin luting cement

The objective of this study was to investigate a new silane-containing self-adhesive resin luting cement with both shear bond strength and contact angle studies to determine if silane in a resin cement would chemically bond to a lithium disilicate surface. The silane-containing cement, Panavia SA Cement Universal (Kuraray, Tokyo, Japan) was tested against a control case where a traditional silane treatment was paired with resin-luting cement, Duo-Link Universal (Bisco Inc., Schaumburg, IL, USA) with immediate shear bond strength testing on both polished and etched lithium disilicate, as well as after thermocycling. It was determined that micromechanical retention provided a substantial contribution to bond strength. However, after an aging study with 20,000 thermocycles and then storage for 6 months in 37 °C water, the silane-containing, self-adhesive resin cement significantly decreased in shear bond strength when compared to the control. From contact angle studies, while it was shown that the paste containing the silane did effectively increase hydrophobicity of the treated lithium disilicate surface, it required over 3 h contact time, which was not representative of clinical use.

De novo Antineoplastic Drug Design to Suppress Head, Neck and Oral Cancer using Theoretical Organic and Biochemistry via Comprehensive Molecular Docking and Dynamics.

A de novo antineoplastic drug was planned to suppress and modulate the Head, Neck, and Oral Cancer. Using the computational software tools including molecular docking, molecular dynamics (MD), and post-molecular dynamics bond contact analyses, it has been shown that the new drug called ''Innovative Head, Neck, and Oral Cancer Suppressor'', or simply abbreviated as "IHNOCS" is very effective in terms of suppressing and co-modulating TGF-β and KRTAP2-3 together. The drug suppresses the KRTAP2-3 protein activity while also holding onto TGF-β and modulating it to slow down and halt the metastasis. We have effectively created a novel medication using principles of theoretical chemistry, biochemistry, pharmaceutical chemistry and organic chemistry and organic chemistry to inhibit Head, Neck, and Oral Cancer. This medication should further undergo experimental testing in various stages, including in vitro, in vivo, and human clinical phases. It exhibits significant effectiveness in inhibiting the progression of cancer by simultaneously targeting TGF-β and KRTAP2-3, thereby impeding metastasis and suppressing the disease.

The role of the foundation flexibility on the seismic response of a modern tall building: Vertically incident plane waves

The soil-structure interaction (SSI) is an integral part of the seismic response of structures. The knowledge about its effects is based largely on numerical simulations involving simplified models. In this paper, we examine the consequence of several assumptions in SSI models of buildings, with emphasis on the rigid foundation assumption. To this end, we analyze several variants of a linear three-dimensional finite element model of the structure and soil corresponding to a uniquely instrumented 50-story skyscraper, with a basement on a pile foundation, located in southwest China. The models are excited by triaxial motion due to a vertically incident plane wave. The most realistic model (with basement and piles, both with bond contact with the soil), predicted an 8 % reduction of the apparent frequency and a 30 %–50 % increase in the apparent damping ratio of the 1st mode of vibration, relative to the model with fixed basement. The model with a rigid foundation (basement) embedded in the soil underestimated the reduction in apparent frequency by a factor of two. The SSI effects were the most pronounced for the model with flexible basement and no piles (16 %–19 % reduction in apparent frequency and 73 %–86 % increase in apparent damping ratio). The basement-structure interaction reduced the apparent frequency by 5 %–8 % depending on the direction. It is concluded that, for such a building, a detailed model of the structure and its foundation is needed to predict reliably the SSI effects.

Study on seismic response of liquefiable soil-pile group considering pile cap and soil contact

In this paper, based on the centrifuge test of liquefied soil-pile foundation system, a numerical model of liquefied soil-pile foundation-structure system is modelled by using OpenSees platform. In the simulation model, the friction effect between liquefied ground and low pile cap is considered, and the method of establishing virtual nodes is used to deal with the non-linear contact between liquefiable soil and low pile cap. The rationality and effectiveness of the numerical simulation method adopted in this paper has been verified and evaluated by comparing with the results of centrifuge experiments. A typical liquefaction soil-pile integrated finite element model is modelled using validated numerical simulation methods. The law of seismic response of the pile foundation system with different embedding depths of pile cap, different contact modes between the pile cap and saturated sand, and the thickness of the overlying saturated loose sand layer are discussed. The results show that the pile cap and pile foundation in the high pile cap system show higher seismic response characteristics than the other three low pile cap system conditions; Under the condition of different contact modes between the pile cap and the surrounding saturated sand, the peak bending moment and residual displacement of the pile foundation calculated by the bond contact are larger than calculated by the friction contact, and the deformation of pile is more significant. By comparing the working conditions of different thicknesses of overlying saturated loose sand layer, it is found that the degree of liquefaction in shallow soils is less affected by thickness of the saturated loose sand. As the thickness of saturated loose sand layer increases, the peak bending moment and residual displacement at the top of the pile also gradually increase. The change of peak bending moment at the soil interface is more obvious.

Finite element study on the micromechanics of cement-augmented proximal femoral nail anti-rotation (PFNA) for intertrochanteric fracture treatment

Blade cut-out is a common complication when using proximal femoral nail anti-rotation (PFNA) for the treatment of intertrochanteric fractures. Although cement augmentation has been introduced to overcome the cut-out effect, the micromechanics of this approach remain to be clarified. While previous studies have developed finite element (FE) models based on lab-prepared or cadaveric samples to study the cement-trabeculae interface, their demanding nature and inherent disadvantages limit their application. The aim of this study was to develop a novel 'one-step forming' method for creating a cement-trabeculae interface FE model to investigate its micromechanics in relation to PFNA with cement augmentation. A human femoral head was scanned using micro-computed tomography, and four volume of interest (VOI) trabeculae were segmented. The VOI trabeculae were enclosed within a box to represent the encapsulated region of bone cement using ANSYS software. Tetrahedral meshing was performed with Hypermesh software based on Boolean operation. Finally, four cement-trabeculae interface FE models comprising four interdigitated depths and five FE models comprising different volume fraction were established after element removal. The effects of friction contact, frictionless contact, and bond contact properties between the bone and cement were identified. The maximum micromotion and stress in the interdigitated and loading bones were quantified and compared between the pre- and post-augmentation situations. The differences in micromotion and stress with the three contact methods were minimal. Micromotion and stress decreased as the interdigitation depth increased. Stress in the proximal interdigitated bone showed a correlation with the bone volume fraction (R2 = 0.70); both micromotion (R2 = 0.61) and stress (R2 = 0.93) at the most proximal loading region exhibited a similar correlation tendency. When comparing the post- and pre-augmentation situations, micromotion reduction in the interdigitated bone was more effective than stress reduction, particularly near the cement border. The cementation resulted in a significant reduction in micromotion within the loading bone, while the decrease in stress was minimal. Noticeable gradients of displacement and stress reduction can be observed in models with lower bone volume fraction (BV/TV). In summary, cement augmentation is more effective at reducing micromotion rather than stress. Furthermore, the reinforcing impact of bone cement is particularly prominent in cases with a low BV/TV. The utilization of bone cement may contribute to the stabilization of trabecular bone and PFNA primarily by constraining micromotion and partially shielding stress.

Numerical research method of rock slope with intermittent fractures based on parallel bond contact model

Within the domain of rock slopes characterized by intermittent fracturing, the fracture distribution and the mechanical properties of the interstitial rock bridges significantly influence the stability of the slope. The parallel bond contact model is advantageous in replicating the mechanical behavior of rock particles. This research introduces a numerical methodology for analyzing rock slopes with intermittent fractures using the parallel bond contact model. Initially, the model’s microscale parameters are refined through calibration with empirical data derived from macroscopic mechanical tests on rocks. Following this, the discrete element modeling software is employed to construct a detailed rock slope model. This model incorporates a smooth joint approach to define the intermittent fractures, enabling the creation of slope models with varying configurations of coplanar rock bridges and diverse rock types. The research methodologically investigates the mechanical properties and failure patterns of rock slopes under a spectrum of variable combinations. The findings reveal that slopes with multiple rock bridges demonstrate progressive failure and interlocking phenomena during their load-deformation cycles. These insights provide a foundational understanding for the analysis of catastrophic mechanisms and the stability assessment of rock slopes.

Multiscale modeling of coupled thermo-hydro-mechanical behavior in ice-bonded granular media subject to freeze-thaw cycles

We present a novel multiscale framework that integrates the single-point multiphase material point method (MPM) and the discrete element method (DEM) to model the complex freeze-thaw behavior of ice-bonded granular media. The proposed numerical framework is featured by (a) employing the continuum-based MPM to solve the macroscopic governing equations for granular systems involving thermo-hydro-mechanical (THM) coupling and phase transitions, and (b) using the grain-scale discontinuum-based DEM to capture the thermodynamically sensitive mechanical behaviors of ice-bonded granular media. The multiscale framework is constructed by attaching a DEM-based representative volume element (RVE) at each material point in MPM. This RVE serves as a live sample of each material point to track the state-dependent effective stress with respect to the local deformation and thermodynamic conditions like ice saturation, bridging the macroscopic phenomena and the underlying microstructural evolution. In particular, we implement a semi-implicit staggered integration scheme for the macroscale THM-coupled MPM to boost computational efficiency and enhance numerical stability. We also propose an innovative ice saturation-dependent bond contact to effectively reproduce the thermodynamically sensitive mechanical behaviors. The new multiscale framework is first benchmarked against analytical solutions for 1D non-isothermal consolidation problems. We then demonstrate its exceptional capability in simulating intricate freeze-thaw behavior of granular media through a boundary value problem involving cyclic freeze-thaw actions. Further cross-scale analyses reveal its potential in capturing key loading- and state-dependent THM responses with explainable microstructural mechanisms during complex freezing and thawing loading conditions.

Gravity induced shape effects on the time-dependent evaporation of pendant drops

The paper presents a method to model the time-dependent evaporation of pendant drops taking into account the effect of drop deformation induced by gravity. The model is based on the solution to the time-dependent drop mass and energy conservation equations, where the mass and energy fluxes through the gas mixture are numerically evaluated for a range of Bond numbers and contact angles. The evaporation characteristics of pendant and sessile drops on hydrophobic and hydrophilic substrates are compared in terms of evaporation times and evaporative cooling, for both constant contact angle and constant contact radius modes.

The spectral properties and dispersion parameters of electrospun nanofibers Poly(vinyl alcohol/ Poly(acrylamide)

Electrospun nanofibers based on polyvinyl alcohol (PVA), polyacrylamide (PAAm), and a PVA-PAAm blend (50/50 wt.%) were effectively made a room temperature(RT) and a voltage of (12kV). The products were studied using Field Emission Scanning Electron Microscope (FESEM), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy(FT-IR) and Ultraviolet-visible (UV–Vis) spectroscopy. The result of FESEM analysis showed that the polymer PVA, PAAm, and blend samples produced a random distribution of fine fibres at an average diameter of (214.12, 317.1, 157.65) nm with a smooth surface. In addition, the FESEM images demonstrate the fibres' suitability for use in gas sensing applications due to their branching fibres and porosity surface. XRD showed that the film polymeric of PVA, PAAm polymeric blend PVA-PAAm was seen to have a semicrystalline nature. According to the FTIR analysis, the PVA and PAAm networks in the PVA-PAAm polymer nanofibers were entangled due to the powerful hydrogen bond contact between the PAAm and PVA chains. Observed around (3473.79 and 3414) cm-1 were attributed to the N–H vibration and overlapped to O–H stretching. The spectra of the prepared films exhibit prominent absorption peaks, which are at the wavelength range (200-320) nm. PVA-PAAm polymer nanofibers decrease the energy gap from 3.70eV to 3.40eV. The Wemple-DiDomenico model was used to derive dispersion parameters such as dispersion energy, single oscillator energy, Urbach energy, the static refractive index and the moments of optical spectra the result of calculating by this model was compatible with that value calculated by the Tauc relation. While increased which qualifies them to be used in the electronic devices.

Discrete element modelling of the size-dependent mechanical behavior of Al2O3 ceramic under quasi-static uniaxial compression

The size-dependent mechanical behavior of Al2O3 ceramic under quasit-static uniaxial compression was simulated via two-dimensional discrete element method. The numerical sample of Al2O3 ceramic was established by adopting the linear parallel bond contact model, and the inherent defects was further generated by randomly removing a subset of elementary discs. The uniaxial compressive strength of Al2O3 ceramic samples with different sizes follows the Weibull distribution. With an increase in sample size, the magnitude of the uniaxial compressive strength decreases, while its variability increases. Additionally, with sample size increases, both the Young's modulus and Poisson's ratio decrease. Meanwhile, the variability in Young's modulus and Poisson's ratio is more pronounced in larger samples than in smaller ones. The progressive fracture process of Al2O3 ceramic sample can be categorized into four typical stages, namely linear-elastic stage, crack initiation stage, crack propagation stage and complete failure stage. The final fragment size distributions of Al2O3 ceramic samples of different sizes can be accurately described by the fractal model. Notably, smaller samples tend to exhibit a greater breakage extent compared to larger samples. Finally, a size-dependent statistical equation of uniaxial compressive strength of Al2O3 ceramic is proposed based on the numerical results and the inverse function of the Weibull distribution, which can provide a theoretical basis for the design and production of ceramic materials.

Influence of freeze–thaw cycles on mechanical properties of pervious concrete: From experimental studies to discrete element simulations

In this paper, pervious concrete (PC) was prepared using fly ash, granulated blast furnace slag, and rice husk ash as supplementary cementitious materials (SCMs), and the mechanical properties, water permeability, and freeze–thaw durability of permeable concrete were mainly investigated. Discrete elements (DEM) were used to mimic the freeze–thaw cycle process of pervious concrete to assess better how freeze–thaw cycles affect the mechanical properties of pervious concrete. To allow water particles of various sizes to fill the model pores, new algorithms were developed. However, since some connected pores release some of the pressure generated by water expansion when undergoing FTCs, two different water particles must be defined. Meanwhile, an elastoplastic parallel bond contact model (EPPBM) was created to account for any residual strain brought on by water freeze–thaw expansion at the aggregate bond. Through experiments, it was determined that adding SCMs increased the compressive strength of the pervious concrete by 1.22 %, 15.32 %, 32.34 %, and 35.20 % at 7, 28, 56, and 90 days compared to the control group. The microstructure of the hydrated calcium silicate (C-S-H) gel could be relatively dense by SEM. The width of the interfacial transition zone (ITZ) was found to have been effectively shortened by further scanning using EDS. As a result, in the tests of mechanical properties after freeze–thaw cycles (25, 50, 75, and 100 cycles), there was a significant improvement in the loss of strength compared to the control group, which was 2.13 %, 6.91 %, 10.04 %, and 17.40 %, respectively. Using numerical simulation to correct the functional correlation between FTCs and the mechanical characteristics of permeable concrete, the trend essentially aligns with the experiment's results, demonstrating the model's viability. Acoustic emission monitoring of model rupture location and strain energy loss after FTCs were utilized and the effect of different porosity and initial uniaxial compressive strength (UCS) on the attenuation constant of the freeze–thaw resistance of pervious concrete was analyzed. The decay constant of UCS increased with increasing porosity and elastic modulus while decreasing with increasing initial UCS. Therefore, the decay constant of UCS and elastic modulus after arbitrary FTCs can be easily estimated using the initial parameters of the pervious concrete.

Evaluation of Antimicrobial and Mechanical Properties of a Novel Propolis-Modified Orthodontic Primer: An In-Vitro Study.

Introduction Accumulation of cariogenic biofilm around the bracket surface and the enamel adhesive interface leads to the formation of white spot lesions which poses an arduous challenge in orthodontics today. The aim of this study was to do a comparative evaluation of the antimicrobial, cytotoxic and mechanical properties of a novel propolis-modified orthodontic primer with a control primer. Materials and methods This in-vitro study involved two groups (group A: propolis-modified primer and group B: control primer). Antibacterial properties against Streptococcus mutans were evaluated using the agar well diffusion technique to measure the zone of inhibition and mic was evaluated using the two-fold diffusion technique. 3-[4,5-dimethylthiazol-2-yl]-2,5 diphenyl tetrazolium bromide (MTT) fibroblast assay was done to evaluate the cytotoxicity. After bonding brackets on extracted natural teeth (premolars) the shear bond strength (SBS), contact angle (CA) and adhesive remnant index (ARI) were evaluated for both groups. Statistical analysis was done using Statistical Package for the Social Sciences (IBM SPSS Statistics for Windows, IBM Corp., Version 23.0, Armonk, NY), and an independent t-test was performed. Results The propolis-modified primer when compared to the control primer had higher zone of inhibition values and lower minimum inhibitory concentration (MIC) values. The MTT fibroblast assay showed that the cell viability % shown by the propolis primer was more than the control primer. There was no statistically significant difference between the two primers for SBS (p>0.05), CA (p>0.05) and ARI (p>0.05) (p=0.05). Conclusion Thepropolis-modified primer showed higher antibacterial activity against S. mutans at a lower inhibitory concentration, with less cytotoxicity and no effect on the SBS, CAand ARI scores.

A modeling study on freezing characteristics of sessile and pendant water droplets on cold plate surfaces

The freezing phenomena of sessile and pendant water droplets on horizontal and inverted surfaces are widespread in industrial fields, which always causes great structural destruction and energy waste. Considering the gravity effect on the droplet profile, a theoretical model is developed to calculate the freezing characteristics of sessile and pendant droplets and experimentally verified. The average deviation of the model in the droplet freezing time is 10.53 % and the determination coefficient in the droplet profile is above 98 %. Based on the model, the freezing characteristics of sessile and pendant droplets under different water droplet volumes (characterized by the Bond number, Bo), contact angles and cold plate temperatures are investigated. When Bo ≤ 1, there is almost no difference in the freezing characteristics of sessile and pendant droplets. When Bo > 1, obvious differences are observed with a pendant droplet having a higher height and a longer freezing time. For both sessile and pendant droplets, the freezing height is approximately proportional to the initial height with the sessile droplet yielding a smaller proportion coefficient. Their freezing times can be written as a function of the Bond number, contact angle and cold plate temperature. Under the same condition, the ratio of freezing time by the pendant droplet to that by the sessile one is scaled as Bo1/4 when Bo > 1. The findings in this study help better understand the freezing characteristics of the sessile and pendant droplets and thus optimize anti-icing and anti-frosting technologies.

Exploration of CviR-mediated quorum sensing inhibitors from Cladosporium spp. against Chromobacterium violaceum through computational studies

An opportunistic human pathogenic bacterium, Chromobacterium violaceum resists the potency of most antibiotics by exploiting the quorum sensing system within their community to control virulence factor expression. Therefore, blocking the quorum sensing mechanism could help to treat several infectious caused by this organism. The quorum sensing receptor (CviR) of C. violaceum was used as a model target in the current investigation to identify potentially novel quorum sensing inhibitors from Cladosporium spp. through in silico computational approaches. The molecular docking results confirmed the anti-quorum sensing potential of bioactive compounds from Cladosporium spp. through binding to CviR with varying docking scores between – 5.2 and – 9.5 kcal/mol. Relative to the positive control [Azithromycin (– 7.4 kcal/mol)], the top six metabolites of Cladosporium spp. had higher docking scores and were generally greater than – 8.5 kcal/mol. The thermodynamic stability and binding affinity refinement of top-ranked CviR inhibitors were further studied through a 160 ns molecular dynamic (MD) simulation. The Post-MD simulation analysis confirmed the top-ranked compounds' affinity, stability, and biomolecular interactions with CviR at 50 ns, 100 ns, and 160 ns with Coniochaetone K of the Cladosporium spp. having the highest binding free energy (– 30.87 kcal/mol) and best interactions (two consistent hydrogen bond contact) following the 160 ns simulation. The predicted pharmacokinetics properties of top selected compounds point to their drug likeliness, potentiating their chance as a possible drug candidate. Overall, the top-ranked compounds from Cladosporium spp., especially Coniochaetone K, could be identified as potential C. violaceum CviR inhibitors. The development of these compounds as broad-spectrum antibacterial medicines is thus possible in the future following the completion of further preclinical and clinical research.

Wire bond contact defect identification in battery modules of electric vehicles using pulses and differential voltage analysis

Automotive battery packs for electromobility applications consist of a large number of interconnected battery cells. Different cell-to-busbar joining techniques are utilized, with cylindrical cells frequently being contacted using wire bonding. Failure of individual connections can occur due to strong vibrations during operation and improper stress, making detection by the battery management system a necessity. This study investigates the identification of an electrical wire bond failure in a state-of-the-art electric vehicle module of a Lucid Air with 10 series-connected and 30 parallel-connected cells (10s30p). Four individual cells were characterized extensively in order to generate a simulation model taking into account parameter scatter. The failure case under investigation was simulatively incorporated in one parallel circuit and subsequently replicated in experimental validation measurements at the module level. The results show that this defect can be detected using pulses of C/3 or higher currents at various states of charge. An even more robust detection is achieved using differential voltage analysis of constant current C/20 discharge voltage trajectories. This defect identification method does not require any additional measurement sensors beyond the voltage taps and sensors provided by the manufacturer – with one voltage sensor per parallel circuit – and can therefore be implemented during electric vehicle usage, e.g. at dedicated service checks. A discussion on the applicability and scalability as well as the limitations of the method is provided. All measurement data of the state-of-the-art Lucid battery system is available as open source alongside the article.

DEM analyses of mesoscopic failure mechanism and stress bearing mechanism of compacted snow subjected to unconfined compressive loading

In order to explore the mesoscopic failure mechanism and bearing mechanism of compacted snow under loading. First, the skeleton of dendritic snow crystal was constructed by 13 ice rigid sphere particles which are bonded together using a completed bond contact model. Second, a "falling snow method" was proposed and used to simulate the whole process of natural snowfall, i.e. snow generation, snow falling, snow deposition, and snow compaction. Third, the compacted snow sample was sintered at different temperatures with different times; in sintering process, the snow particles were bonded together by the completed bond contact model. Finally, after contact model parameter calibration by reported snow test results, the unconfined compression tests on the finished sintering snow were carried out and the mesoscopic failure mechanism and stress bearing mechanism were analyzed. Take the sintering temperature of −10 °C and finished sintering samples for example, the results show that the number of compacted snow bond breaks was mainly contributed by tension bond breaks. Meanwhile, with the increase of density, the ratio of bond breaks in tension and compression was higher. When the density was below 475 kg·m−3, the bond breakage was dominated by bending. While the density was above 475 kg·m−3, the bond breakage was mainly shearing. The contribution of the normal contact force to the total axial stress accounted for about 65% which was greater than that of the tangential contact force (ρ = 400 kg m−3). This study can provide support for the mesomechanical failure theory of compacted snow engineering, such as snow roads, compacted snow runways, and snow foundations.

Comparative Evaluation of Mechanical Properties and Bond Strength of Glass Ionomer Cement reinforced with three different concentrations of Silver Nanoparticles as against Conventional Glass Ionomer Cement in Primary Teeth.

Introduction: Restorative dental materials are defined as substances that are used to repair, replace, or enhance a patient's teeth. Various materials used in paediatric dentistry are zinc oxide eugenol, glass ionomer cement, resin composite, calcium hydroxide, silver amalgam, giomers etc. GIC is a biocompatible material having a low thermal expansion coefficient and fluoride release property. There are still a few drawbacks of GIC due of their poor mechanical properties therefore addition of Silver Nanoparticles demonstrated improved mechanical and bactericidal capabilities. There hasn't been much study on the quality of the bond contact between silver nanoparticles and dentin, as well as the color's durability. Aim: To evaluate and compare the mechanical properties and bond strength of Glass ionomer cement reinforced with three different concentrations of silver nanoparticle as against conventional glass ionomer cement in primary Teeth. Materials and Method: Silver nanoparticles will be prepared using three chemicals namely, silver nitrate, sodium citrate and tannic acid. Traditional GIC (GC Fuji II, GC Corporation, Tokyo, Japan) will be purchased. Three different concentrations of silver nanoparticles will be prepared i.e., 0.2, 0.4, and 0.6%. The GIC specimens will then be divided into 4 groups: GIC without silver nanoparticles (AgNPs),0.2%,0.4% and 0.6% AgNPs. Mechanical properties will be checked such as compressive, tensile, and bond strength using Universal Testing Machine. Expected Results: GIC reinforced with silver nano particles is expected to have better mechanical strength, less microleakage and wear resistance, greater fracture resistance and adhesive bond strength. Conclusion: GIC reinforced with silver nano particles will be expected to have better mechanical and physical properties than conventional Type II GICs and is expected to be a promising material for restoration in primary teeth.

In silico characterization of ligand-receptor interactions for U-47700, N,N-didesmethyl-U-47700, U-50488 at mu- and kappa-opioid receptors.

The increasing misuse of novel synthetic opioids (NSOs) represents a serious public health concern. In this regard, U-47700 (trans-3,4-dichloro-N-[2-(dimethylamino)cyclohexyl]-N-methylbenzamide) and related "U-compounds" emerged on recreational drug markets as synthetic substitutes for illicit heroin and constituents of counterfeit pain medications. While the pharmacology of U-compounds has been investigated using in vitro and in vivo methods, there is still a lack of understanding about the details of ligand-receptor interactions at the molecular level. To this end, we have developed a molecular modeling protocol based on docking and molecular dynamics simulations to assess the nature of ligand-receptor interactions for U-47700, N,N-didesmethyl U-47700, and U-50488 at the mu-opioid receptor (MOR) and kappa-opioid receptor (KOR). The evaluation of ligand-receptor and ligand-receptor-membrane interaction energies enabled the identification of subtle conformational shifts in the receptors induced by ligand binding. Interestingly, the removal of two key methyl groups from U-47700, to form N,N-didesmethyl U-47700, caused a loss of hydrogen bond contact with tryptophan (Trp)229, which may underlie the lower interaction energy and reduced MOR affinity for the compound. Taken together, our results are consistent with the reported biological findings for U-compounds and provide a molecular basis for the MOR selectivity of U-47700 and KOR selectivity of U-50488.

A DEM-based approach for modeling the thermal-mechanical behavior of frozen soil

The mechanical characteristics of frozen soil under various temperatures have theoretical and engineering significance for improving the efficiency of permafrost excavation and ensuring the stability of permafrost area engineering. A novel approach based on Discrete Element Method (DEM) is proposed to simulate the temperature effect of frozen soil. An existing 3D contact model for cemented granular material is extended to include the effects of temperature on bond strength and modulus of ice cementation, which are verified by existing analytical solutions and experimental data, and a simplified method is employed to simulate the influence of ice crystal expansion on the void ratio of frozen soil, whereafter, the modified contact model is calibrated by the results of the temperature-controlled triaxial test. This approach was proven to be effective by comparing the simulation results with the experimental results. The micro mechanical behavior of frozen soil samples was studied. The results showed that different types of bond contact had different effects in the shearing stage. The structural ‘weakening’ and ‘strengthening’ of the frozen soil occur simultaneously during the loading process, and the structural damage is mainly caused by the plastic damage induced by the relative slip between soil and ice particles.

The Peridigm Meshfree Peridynamics Code

Peridigm is a meshfree peridynamics code written in C++ for use on large-scale parallel computers. It was originally developed at Sandia National Laboratories and is currently managed as an open-source, community driven software project. Its primary features include bond-based, state-based, and non-ordinary state-based constitutive models, bond failure laws, contact, and support for explicit and implicit time integration. To date, Peridigm has been used primarily by methods developers focused on solid mechanics and material failure. Peridigm utilizes foundational software components from Sandia’s Trilinos project and was designed for extensibility. This paper provides an overview of the solution methods implemented in Peridigm, a discussion of its software infrastructure, and demonstrates the use of Peridigm for the solution of several example problems.