Neutral Surface Research Articles

Prediction and optimizing of methylene blue sequestration to activated charcoal/magnetic nanocomposites using artificial neutral network and response surface methodology

Green synthesized magnetic nanoparticles (MNPs) linked with activated charcoal (AC) (AC/Fe3O4 NCs) were exploited for methylene blue (MB) confiscation in this study. The AC/Fe3O4 NCs produced were characterized using TEM, FTIR, UV/Vis and XRD spectrometry. The Response-Surface-Methodology (RSM) was utilized to improve the experimental data for the MB sorption to AC/Fe3O4 NCs, with 20 experimental runs implemented through a central composite design (CCD) to assess the effect of sorption factors-initial MB concentration, pH and sorbent dosage effects on the response (removal-effectiveness). The quadratic model was discovered to ideally describe the sorption process, with an R2 value of 0.9857. The theoretical prediction of the experimental data using the Artificial-Neural-Network (ANN) model showed that the Levenberg-Marquardt (LM) had a better performance criterion. Comparison between the modelled experimental and predicted data showed also that the LM algorithm had a high R2 of 0.9922, which showed NN model applicability for defining the sorption of MB to AC/Fe3O4 NCs with practical precision. The results of the non-linear fitting (NLF) of both isotherm and kinetic models, showed that the sorption of MB to AC/Fe3O4 NCs was perfectly described using the pseudo-second-order (PSOM) and Freundlich (FRHM) models. The estimated optimum sorption capacity was 455 mg g−1. Thermodynamically, the sorption of MB to AC/Fe3O4 NCs was shown to be non-spontaneous and endothermic.

Design of anti-fouling membranes via prebiotic chemistry-inspired aminomalononitrile (AMN) coating strategy: Aldehyde-mediated chemical immobilization of pseudo-zwitterionic compounds

Although zwitterionic polymers were extensively explored for anti-fouling surface modification, the resulting significant loss in membrane permeability is undesirable. Assisted by co-deposition of aminomalononitrile (AMN) and terephthalaldehyde (TA), in this study a high-performance membrane with low fouling propensity was designed via chemical immobilization of a novel pseudo-zwitterionic compound, namely 3-(dimethyl(3-((3-sulfonatopropyl)ammonio)propyl)ammonio)propane-1-sulfonate (DMPDA-QS), onto the polyethersulfone (PES) substrate. The optimal membrane showed high water permeance (∼366 L m−2 h−1 bar−1) and high rejection (>98.0 %) to model proteins. The immobilization of this pseudo-zwitterionic compound led to a nearly neutral surface and enhanced hydrophilicity, and the dynamic fouling experiments proved its excellent antifouling performance against both negatively (i.e., bovine serum albumin, BSA) and positively (i.e., lysozyme, LYZ) charged foulants with flux recovery of >93% and >88% after 3-cycle filtration, respectively. A mathematical model was used to quantify the contribution of mass transfer resistance caused by reversible and irreversible fouling, showing nearly unchanged resistance of the modified membranes in contrast with 260% increase of the pristine PES after 3 filtration cycles. The developed fabrication strategy provided a viable and versatile route for designing high-performance antifouling membranes.

Evaluating a targeted Palbociclib-Trastuzumab loaded smart niosome platform for treating HER2 positive breast cancer cells

In this study, we present a targeted and pH-sensitive niosomal (pHSN) formulation, incorporating quantum dot (QD)-labeled Trastuzumab (Trz) molecules for the specific delivery of Palbociclib (Pal) to cells overexpressing human epidermal growth factor receptor 2 (HER2). FTIR analyses confirmed the successful preparation of the pHSNs and their bioconjugation. The labeled Trz-conjugated Pal-pHSNs (Trz-Pal-pHSNs) exhibited a size of approximately 170 nm, displaying a spherical shape with a neutral surface charge of −1.2 mV. Pal encapsulation reached ∼86%, and the release pattern followed a two-phase pH-dependent mechanism. MTT assessments demonstrated enhanced apoptosis induction, particularly in HER2-positive cells, by Trz-Pal-pHSNs. Fluorescence imaging further validated the internalization of particles into cells. In conclusion, Trz-Pal-pHSNs emerge as a promising platform for personalized medicine in the treatment of HER2-positive breast cancer.

Nonlinear postbuckling and snap-through instability of movable simply supported BDFG porous plates rested on elastic foundations

This study presents, for the first time, a novel mathematical model that can address the nonlinear buckling, postbuckling, and snap-through of bidirectional functionally graded porous simply supported plates rested on elastic foundation and subjected to uniaxial/biaxial compressive loads. The parabolic shear deformation plate theory and the von Kármán strain nonlinearity are employed to derive governing equilibrium equations relative to neutral surface plane. The governing equations that consist of four nonlinear-coupled variable-coefficients partial differential equations are discretized by using the differential/integral quadrature method. The solution methodology depends on whether the discretized nonlinear algebraic system is homogeneous (with zero force vector) or nonhomogeneous. A homogeneous system can be formulated and solved as a nonlinear eigenvalue problem. Pseudo-arc-length continuation is implemented with a proposed iterative method to predict the load-deflection paths whether the system is homogeneous or not. Theoretical analysis and numerical results indicate that the type of porosity and position of in-plane loading have significant effects on the pitchfork-bifurcation or snap-through instability response of the bidirectional functionally graded porous plate. Parametric studies are presented to illustrate the impact of gradation indices, geometrical properties, porosity, and foundation constants on the postbuckling responses of bidirectional functionally graded porous plates. The proposed model may be used in designing nuclear, marine, aerospace, and civil structures with bi-directional functionally graded material constituents.

Robust relation of streamwise velocity autocorrelation in atmospheric surface layers based on an autoregressive moving average model

We construct an autoregressive moving average (ARMA) model consisting of the history and random effects for the streamwise velocity fluctuation in boundary-layer turbulence. The distance to the wall and the boundary-layer thickness determine the time step and the order of the ARMA model, respectively. Based on the autocorrelation's analytical expression of the ARMA model, we obtain a global analytical expression for the second-order structure function, which asymptotically captures the inertial, dynamic and large-scale ranges. Specifically, the exponential autocorrelation of the ARMA model arises from the autoregressive coefficients and is modified to logarithmic behaviour by the moving-average coefficients. The asymptotic expressions enable us to determine model coefficients by existing parameters, such as the Kolmogorov and the Townsend–Perry constants. A consequent double-log expression for the characteristic length scale is derived and is justified by direct numerical simulation data with $Re_\tau \approx 5200$ and field-measured neutral atmospheric surface layer data with $Re_\tau \sim O(10^6)$ from the Qingtu Lake Observation Array site. This relation is robust because it applies to $Re_\tau$ from $O(10^4)$ to $O(10^6)$ , and even when the statistics of natural ASL deviate from those of canonical boundary-layer turbulence, e.g. in the case of imbalance in energy production and dissipation, and when the Townsend–Perry constant deviates from traditional values.

Transient thermal stress analysis of a thin rotating FGM blade based on the exact shear correction factor: a comparison of ROM and LRVE homogenization models

This work is an attempt to develop a simple and accurate finite element formulation based on first-order shear deformation theory (FSDT) for the transient thermal stress analysis of a pre-twisted and tapered thin rotating functionally graded material (FGM) blade, induced due to the thermal shock. The neutral surface of the FGM blade is taken as the reference plane and the exact shear correction factor is obtained from the equivalent energy principle. The temperature-dependent material property at a point in the thickness direction is estimated according to the rule of mixture (ROM) and the Local representative volume elements (LRVE) homogenization model. A finite element formulation using FSDT in conjunction with the eight-noded isoparametric element, taking five degrees of freedom is developed. The top layer of the thin FGM blade is subjected to a thermal shock and the bottom layer is kept at the ambient temperature. The governing equation for the present formulation is obtained using Hamilton’s principle. The accuracy of the present finite element formulation is established by comparing the results with the benchmark results. The parametric studies are conducted to investigate the effect of the angle of twist, variable chord and span, rotational speed, and accurate shear correction factor on the transient thermal stresses due to the thermal shock. Notably, there can be significant differences in the transient thermal stresses calculated by the two homogenization models viz., ROM and LRVE. Also, it is important to consider the exact shear correction factor in the formulation.

Asymmetric membrane "sticky tape" enables simultaneous relaxation of area and curvature in simulation.

Biological lipid membranes are generally asymmetric, not only with respect to the composition of the two membrane leaflets but also with respect to the state of mechanical stress on the two sides. Computer simulations of such asymmetric membranes pose unique challenges with respect to the choice of boundary conditions and ensemble in which such simulations are to be carried out. Here, we demonstrate an alternative to the usual choice of fully periodic boundary conditions: The membrane is only periodic in one direction, with free edges running parallel to the single direction of periodicity. In order to maintain bilayer asymmetry under these conditions, nanoscale "sticky tapes" are adhered to the membrane edges in order to prevent lipid flip-flop across the otherwise open edge. In such semi-periodic simulations, the bilayer is free to choose both its area and mean curvature, allowing for minimization of the bilayer elastic free energy. We implement these principles in a highly coarse-grained model and show how even the simplest examples of such simulations can reveal useful membrane elastic properties, such as the location of the monolayer neutral surface.

Probing the interface of choline chloride-based deep eutectic solvent ethaline with gold surfaces: A molecular dynamics simulation study

Technologies involving a solvent|surface interface, such as nanotechnology, electrochemistry, and energy storage applications, are actively pursuing ecologically responsible and sustainable development practices. In response to this pressing need, deep eutectic solvents have emerged as a promising solution to bridge the gap between technological requirements and environmental concerns. In this work, we present the results of a molecular dynamics simulation study of the interface between a monocrystalline gold surface and the deep eutectic solvent ethaline, where a molar ratio of 1:2 choline chloride:ethylene glycol was used for ethaline. The simulations covered a range of temperatures from 313 K to 343 K and applied charge values ranging from 0 to ± 24 μC cm‒2. Several key interfacial properties were thoroughly analyzed, including among others, charge density profiles, radial distribution functions, hydrogen bond close contacts, and molecular orientation. Additionally, we examined how the differential capacitance varied upon the applied potential. Our findings reveal that, at neutral surfaces, all components of the solvent are present in the innermost layer, with ethylene glycol molecules being the most prevalent, followed by choline cations and a residual amount of chloride anions. For lower applied charges, this mixed composition at the boundary layer persists, despite the growing accumulation of ionic species with charges opposite to that of the electrode. As surface polarization increases, unique innermost boundary layers composed exclusively of one of the ionic species and the hydrogen bond donor molecules are observed, forming a multilayer structure, with subsequent layers enriched of paired counterions. Interestingly, even at higher applied charges, choline cations and ethylene glycol molecules tended to orient themselves in a parallel fashion toward the electrodes. Differential capacitance curves exhibited a camel-shaped behavior, suggesting a complex interplay of electrochemical processes at the DES|Au(100) interface. In summary, our study provides valuable insights into the interfacial properties of deep eutectic solvents on gold surfaces and their response to changes in temperature and potential, which are crucial for understanding and optimizing deep eutectic solvent-based electrochemical systems.

Neutral surface effect on nonlinear response of BDFG porous higher order plate rested on elastic foundations

Neutral surface effect on nonlinear response of BDFG porous higher order plate rested on elastic foundations

A Theory for the Balance between Warm Rain and Ice Crystal Processes of Precipitation in Mixed-Phase Clouds

Abstract Mixed-phase clouds contain both supercooled cloud liquid and ice crystals. In principle, precipitation may be initiated either by the liquid phase or by the ice phase. Ice crystals may grow by vapor diffusion to become snow (“ice crystal process”), forming “cold” precipitation. Equally, cloud droplets, when large enough, coalesce to form “warm” precipitation by the “warm rain process.” Warm rain could be supercooled and freeze as “warm” graupel. In the present paper, a new simplified theoretical analysis is provided to examine the microphysical system consisting of three species of hydrometeor, namely, cloud liquid, “cold ice” (crystals, snow), and “warm rain” (frozen or supercooled). This is obtained by nondimensionalizing and simplifying the evolution equations for the mass of each species. Analytical formulas are given for equilibria. Feedback analysis shows that the sign of the feedback is linked to the abundance of precipitation, with a neutral surface in the 3D phase space. The system’s precipitation amount explodes while in the initial unstable regime, crossing the neutral surface and approaching the equilibrium point that is a stable attractor. Positive and negative feedbacks are elucidated. In a standard case, the cold ice mass is about 1000 times larger than the warm rain mass. To illustrate the physical behavior of the theory, sensitivity tests are performed with respect to environmental conditions (e.g., aerosol, updraft speed) and microphysical parameters (e.g., riming and sedimentation rates for cold ice). Cold ice prevails, especially in fast ascent, due to its low bulk density, favoring slow sedimentation and a wide cross-sectional area for riming. Significance Statement The theory elucidates how the ice phase can prevail in the precipitation from any mixed-phase clouds with supercooled cloud liquid and crystals. The ice phase radically suppresses cloud liquid by riming when active and “wins” the competition against coalescence. This prevalence of ice is shown to arise from the low bulk density of snow. The cloud is viewed as a system of negative and positive feedbacks that prevail in realms of stability and instability in a 3D phase space.

Insight on the stability of methane hydrate in montmorillonite slits by molecular dynamics simulations

The extent of interactions between clay surfaces and water molecules and their impact on hydrate stability in clay reservoirs have been a source of debate. This study employs molecular dynamics simulations to investigate the stability of methane hydrates in montmorillonite slits at various temperatures, focusing on the surface influence scale, bound water molecule distribution characteristics, and binding strength. The results reveal that hydrates in close proximity to the clay surface exhibit lower stability and higher decomposition susceptibility due to the hydrophilic nature of the surface, which leads to water molecule aggregation, driving methane molecules away during decomposition. Furthermore, we compare the charged and neutral tetrahedral layer surfaces of montmorillonite and find that the quasi-liquid layer on the neutral tetrahedral layer surface is thinner, with persisting semicage structures within the vacancies of the Si-O rings. These variations in surface influence range and binding strength can be attributed to intermolecular Coulomb interactions and charge redistribution at the interface. These research findings provide valuable molecular insights into the microscopic characteristics and behavior of hydrates within clay slits.

Nanoparticles targeting the intestinal Fc receptor enhance intestinal cellular trafficking of semaglutide

Semaglutide is the first oral glucagon-like peptide-1 (GLP-1) analog commercially available for the treatment of type 2 diabetes. In this work, semaglutide was incorporated into poly(lactic-co-glycolic acid)-poly(ethylene glycol) (PLGA-PEG) nanoparticles (NPs) to improve its delivery across the intestinal barrier. The nanocarriers were surface-decorated with either a peptide or an affibody that target the human neonatal Fc receptor (hFcRn), located on the luminal cell surface of the enterocytes. Both ligands were successfully conjugated with the PLGA-PEG via maleimide-thiol chemistry and thereafter, the functionalized polymers were used to produce semaglutide-loaded NPs. Monodisperse NPs with an average size of 170 nm, neutral surface charge and 3% of semaglutide loading were obtained. Both FcRn-targeted NPs exhibited improved interaction and association with Caco-2 cells (cells that endogenously express the hFcRn), compared to non-targeted NPs. Additionally, the uptake of FcRn-targeted NPs was also observed to occur in human intestinal organoids (HIOs) expressing hFcRn through microinjection into the lumen of HIOs, resulting in potential increase of semaglutide permeability for both ligand-functionalized nanocarriers. Herein, our study demonstrates valuable data and insights that the FcRn-targeted NPs has the capacity to promote intestinal absorption of therapeutic peptides.

Cationic Hydrogels Modulate Neural Stem and Progenitor Cell Proliferation and Differentiation Behavior in Dependence of Cationic Moiety Concentration in 2D Cell Culture.

The central nervous system (CNS) has a limited regenerative capacity because a hostile environment prevents tissue regeneration after damage or injury. Neural stem/progenitor cells (NSPCs) are considered a potential resource for CNS repair, which raises the issue of adequate cultivation and expansion procedures. Cationic charge supports the survival and adhesion of NSPCs. Typically, tissue culture plates with cationic coatings, such as poly-l-ornithine (PLO), have been used to culture these cell types (NSPCs). Yet presently, little is known about the impact of cationic charge concentration on the viability, proliferation, and differentiation capacity of NSPCs. Therefore, we have recently developed well-defined, fully synthetic hydrogel systems G1 (gel 1) to G6 (gel 6) that allow for the precise control of the concentration of the cationic trimethylaminoethyl acrylate (TMAEA) molecule associated with the polymer in a range from 0.06 to 0.91 μmol/mg. When murine NSPCs were cultured on these gels under differentiation conditions, we observed a strong correlation of cationic charge concentration with NSPC survival. In particular, neurons were preferentially formed on gels with a higher cationic charge concentration, whereas astrocytes and oligodendrocytes favored weakly charged or even neutral gel surfaces. To test the properties of the gels under proliferative conditions, the NSPCs were cultivated in the presence of fibroblast growth factor 2 (FGF2). The cytokine significantly increased the number of NSPCs but delayed the differentiation toward neurons and glia cells. Thus, the hydrogels are compatible with the survival, expansion, and differentiation of NSPCs and may be useful to create supportive environments in transplantation approaches.

Magneto-thermoelastic coupled resonance characteristics of a rotating functionally graded ferromagnetic cylindrical shell under double harmonic line loads

The magneto-thermoelastic coupled resonance of a rotating functionally graded (FG) ferromagnetic cylindrical shell subjected to double harmonic line loads in magnetic and temperature fields is investigated. In accordance with Donnell's thin shell theory on the physical neutral surface, the nonlinear geometric equations are determined. Utilizing the thermoelastic constitutive relationships, combining with the gradient characteristics and temperature dependence of physical parameters, the governing equations of kinetic energy and strain energy are given. Based on the magnetoelasticity theory, and considering the nonlinear magnetization of ferromagnetic metal, the calculation formulas of Lorentz force and magnetizing force acting on the shell are deduced. The magneto-thermoelastic coupled dynamic equations are derived by applying Hamilton principle and discretized by Galerkin method. Subsequently, considering the different resonance forms, the multiple scales method and Lyapunov stability theory are employed to obtain the theoretical solutions and stability discriminants. Numerical examples are carried out to plot the characteristic diagrams with different parameters, which are used to analyze the characteristics of nonlinear coupled resonance. Furthermore, the primary resonance and combination resonance are selected to analyze the bifurcation and chaotic behavior. Results show that the variation of different parameters affects obviously the resonance amplitude and stability. The changes of amplitude and position of hard excitation can lead to resonance region drift. Amplitude, frequency, and position of excitation have significant effects on bifurcation and chaos. The motion state of cylindrical shell is transmitted from periodic response to chaotic response through the accumulation of period-doubling bifurcation.

Free vibration analysis of functionally graded shallow shells with variable thickness and physical neutral surface effects

The study and manufacture of functionally graded (FG) shallow shells with the variable thickness are essential for the actual application of these types of structures. Previously, many researchers have developed different approaches to analyzing the mechanical behaviors of the FG structures, in which the thickness parameter has been assumed to be constant. Moreover, studies on these types of structures with the variable thickness are still quite limited. For this reason, this paper provides an effective and simple approach via mathematical formulations for analyzing the free vibrational responses of FG shallow shells with the variable thickness. Also, the presence of porosities that can occur during the fabrication of FG materials is considered. One of the highlights here is to consider the influence of the physical neutral surface. Before conducting the analysis of these FG structures, firstly, it is important to establish governing equations based on the classical shell theory. These essential equations are used for the FG shallow shells. Then, by setting the Navier solution with the help of simply supported boundary conditions, the natural frequencies are obtained. Finally, the numerical examples will be given to illustrate the effects of porosity coefficient, material and geometry parameters as well as the physical neutral surface on the natural frequencies. In addition, two numerical examples for verification will also be performed and thereby show the accuracy of the current method and model. It is hoped that the main results of this study can be useful not only to designers and researchers but also to be extended to more complex problems.

Surface Modification Progress for PLGA-Based Cell Scaffolds.

Poly(lactic-glycolic acid) (PLGA) is a biocompatible bio-scaffold material, but its own hydrophobic and electrically neutral surface limits its application as a cell scaffold. Polymer materials, mimics ECM materials, and organic material have often been used as coating materials for PLGA cell scaffolds to improve the poor cell adhesion of PLGA and enhance tissue adaptation. These coating materials can be modified on the PLGA surface via simple physical or chemical methods, and coating multiple materials can simultaneously confer different functions to the PLGA scaffold; not only does this ensure stronger cell adhesion but it also modulates cell behavior and function. This approach to coating could facilitate the production of more PLGA-based cell scaffolds. This review focuses on the PLGA surface-modified materials, methods, and applications, and will provide guidance for PLGA surface modification.

Global Topology of 3D Symmetric Tensor Fields.

There have been recent advances in the analysis and visualization of 3D symmetric tensor fields, with a focus on the robust extraction of tensor field topology. However, topological features such as degenerate curves and neutral surfaces do not live in isolation. Instead, they intriguingly interact with each other. In this paper, we introduce the notion of topological graph for 3D symmetric tensor fields to facilitate global topological analysis of such fields. The nodes of the graph include degenerate curves and regions bounded by neutral surfaces in the domain. The edges in the graph denote the adjacency information between the regions and degenerate curves. In addition, we observe that a degenerate curve can be a loop and even a knot and that two degenerate curves (whether in the same region or not) can form a link. We provide a definition and theoretical analysis of individual degenerate curves in order to help understand why knots and links may occur. Moreover, we differentiate between wedges and trisectors, thus making the analysis more detailed about degenerate curves. We incorporate this information into the topological graph. Such a graph can not only reveal the global structure in a 3D symmetric tensor field but also allow two symmetric tensor fields to be compared. We demonstrate our approach by applying it to solid mechanics and material science data sets.

3D self-assembled polar vs. non-polar NiO nanoparticles nanoengineered from turbostratic Ni3(OH)4(NO3)2 and ordered β-Ni(OH)2 intermediates.

A surfactant-free ammonia and carbamide precursor-modulated engineering of self-assembled flower-like 3D NiO nanostructures based on ordered β-Ni(OH)2 and turbostratic Ni3(OH)4(NO3)2 nanoplate-structured intermediates is reported. By employing complementary structural and spectroscopic techniques, fundamental insights into structural and chemical transformations from intermediates to NiO nanoparticles (NPs) are provided. FTIR, Raman and DSC analyses show that the transformation of intermediates to NiO NPs involves subsequent loss of NO3- and OH- species through a double-step phase transformation at 306 and 326 °C corresponding to the loss of free interlayer ions and H2O species, respectively, followed by the loss of chemically bonded OH- and NO3- ions. Transformation to NiO NPs via the ammonia route proceeds as single-phase transition, accompanied with a loss of OH- species at 298 °C. The full transformation to NiO NPs of both intermediates is achieved at 350 °C through annealing in the air atmosphere. Ammonia-derived NPs maintain nanoflower morphology by self-assembling into nanoplates, which is enabled by H2O-mediated adhesion on the NiO NPs' {100} neutral surfaces. Structural transformations of turbostratic Ni3(OH)4(NO3)2 nanoplates result in the formation of NiO NPs dominantly shaped by inert polar OH-terminated (111) atomic planes, leading to the loss of the initial self-assembled 3D structure. DFT calculations support these observations, confirming that H2O adsorbs dissociatively on polar {111} surfaces, while only physisorption is energetically feasible on {100} surfaces. NiO NPs obtained via two different routes have overall different properties: carbamide-derived NPs are 3 times larger (15.5 vs. 5.4 nm), possess a larger band gap (3.6 vs. 3.2 eV) and are more Ni deficient. The intensity ratio of surface optical (SO) modes to transversal and longitudinal optical modes is ∼40 times higher in the NiO NPs obtained from β-Ni(OH)2 compared to Ni3(OH)4(NO3)2-derived NPs. The SO phonon lifetime is an order of magnitude shorter in NiO obtained from β-Ni(OH)2, reflecting a much smaller NP size. The choice of a precursor defines the size, morphology, crystallographic surface orientations and band gap of the NiO NPs, with Ni deficiency providing pathways for utilizing them as p-type materials, allowing for the precise nanoengineering of polar and neutral surface-dominated NiO NPs, which is of exceptional importance for use in catalysis.

Analysis of Stress Distribution in a Curved Functionally Graded Porous Beam Using the Unified Shear Deformation Theory

Using unified shear deformation theory (USDT) and a modified power law, the current study examines bending properties of two-dimensional functionally graded curved porous beam. In order to improve accuracy, this method incorporates equilibrium equations, potential energy, and the idea of a neutral surface. The analysis uses a boundary conditions, namely simply supported . A functionally graded beam composed of metal and ceramic with both even and unequal porosity is modeled. The formulation takes into account the symmetrical material gradation, which guarantees alignment between the geometrical and physical neutral surfaces. A displacement-based formulation and energy concepts are used, which leads to a more thorough and accurate beam analysis. This approach effectively regulates the constant changing of material characteristics in FGMs, takes into consideration higher-order shear deformation effects, and does away with the requirement for shear correction factors. As a result, it improves structural behavior predictions, which makes USDT very useful for advanced material applications. The equilibrium equations for the beams are derived using the Hamilton technique and solved with the Kuhn-Tucker conditions.

Computational study of the post-transition state dynamics for the OH + CH3OH reaction probed by photodetachment of the CH3O-(H2O) anion.

Dissociative photodetachment dynamics simulations were conducted to study the CH3O-(H2O) → CH3O + H2O + e- reaction using classical molecular dynamics (MD) and ring-polymer molecular dynamics (RPMD) techniques on two newly formulated neutral potential energy surfaces (PES1 and PES2) by different research groups. While the dissociation dynamics exhibited similarities between classical MD and RPMD, there were noticeable differences in the fluctuation of probability densities for the internal modes due to nuclear quantum effects. Upon comparison of our findings with experimental data concerning the electron binding energy distribution and photofragment relative energy, it suggests that the potential energy landscapes of PES2 are reasonably precise. The time evolution of occupied vibrational states of the H2O photofragment is presented in this study.