A proof-of-concept study for the simulation of blood flow in a post arterial segment for different blood rheology models.

Cardiovascular disease (CVD) and especially atherosclerosis are chronic inflammatory diseases which cause the atherosclerotic plaque growth in the arterial vessels and the blood flow reduction. Stents have revolutionized the treatment of this disease to a great extent by restoring the blood flow in the vessel. The present study investigates the performance of the blood flow after stent implantation in patient-specific coronary artery and demonstrates the effect of using Newtonian vs. non-Newtonian blood fluid models in the distribution of endothelial shear stress. In particular, the Navier-Stokes and continuity equations were employed, and three non-Newtonian fluid models were investigated (Carreau, Carreau-Yasuda and the Casson model). Computational finite elements models were used for the simulation of blood flow. The comparison of the results demonstrates that the Newtonian fluid model underestimates the calculation of Endothelial Shear Stress, while the three non-Newtonian fluids present similar distribution of shear stress. Keywords: Blood flow dynamics, stented artery, non-Newtonian fluid. Clinical Relevance- This work demonstrates that when blood flow modeling is performed at stented arteries and predictive models are developed, the non-Newtonian nature of blood must be considered.

Molecular and Artificial Neural Networks Modeling of Sorption and Diffusion of Small Alkanes, Alkenes and Their Ternary Mixtures in ZIF-8 at Different Temperatures.

Numerical computations comprising of Grand Canonical-Monte Carlo (GCMC) and Canonical Statistical Ensemble (NVT) Molecular Dynamics (MD) simulations were used to study the diffusion and sorption characteristics primarily for methane, ethane, and ethene molecules and for their ternary mixtures at different temperatures in ZIF-8 porous material. Methane as pure component or in mixture proved to be the sorbed hydrocarbon with the higher molecular mobility at the temperature range of 273-373 K among alkanes and alkenes. In addtion, alkenes were the hydrocarbons with the higher self-diffusion coefficients compared to the respective alkanes. In the ternary mixtures ethane was preferentially sorbed in ZIF-8 at all temperatures studied. Direct comparisons of the self-diffusivity data obtained from the NVT-MD simulations with recently reported Magic Angle Spinning Pulsed Field Gradient Nuclear Magnetic Resonance (MAS PFG NMR) measurements showed reasonable agreement. Furthermore, the NVT-MD self-diffusivity coefficients in conjunction with the aforementioned MAS PFG NMR experimental measurements, and sorption thermodynamic data obtained from the present GCMC simulations were utilized for the development of individual Artificial Neural Networks (ANNs) predictive modeling procedures in order to provide additional quantitative and qualitative information regarding the diffusion and sorption of small alkanes, alkenes in ZIF-8. The ANNs predictions were in good agreement with the experimental measurements and with the molecular simulation data. The modeling and analysis capabilities of ANNs along with their fast computations using moderate computer resources can significantly assist the irreplaceable molecular simulation and experimental approaches to cope with complicated problems at the molecular level.

Advanced Glass Fiber Polymer Composite Laminate Operating as a Thermoelectric Generator: A Structural Device for Micropower Generation and Potential Large-Scale Thermal Energy Harvesting.

This study demonstrates for the first time a structural glass fiber-reinforced polymer (GFRP) composite laminate with efficient thermal energy harvesting properties as a thermoelectric generator (TEG). This TEG laminate was fabricated by stacking unidirectional glass fiber (GF) laminae coated with p- and n-type single-wall carbon nanotube (SWCNT) inks via a blade coating technique. According to their thermoelectric (TE) response, the p- and n-type GF-SWCNT fabrics exhibited Seebeck coefficients of +23 and -29 µV/K with 60 and 118 µW/m·K2 power factor values, respectively. The in-series p-n interconnection of the TE-enabled GF-SWCNT fabrics and their subsequent impregnation with epoxy resin effectively generated an electrical power output of 2.2 µW directly from a 16-ply GFRP TEG laminate exposed to a temperature difference (ΔT) of 100 K. Both experimental and modeling work validated the TE performance. The structural integrity of the multifunctional GFRP was tested by three-point bending coupled with online monitoring of the steady-state TE current (Isc) at a ΔΤ of 80 K. Isc was found to closely follow all transitions and discontinuities related to structural damage in the stress/strain curve, thus showing its potential to serve the functions of power generation and damage monitoring.

Magnetic skyrmions in FePt nanoparticles having Reuleaux 3D geometry: a micromagnetic simulation study.

The magnetization reversal in magnetic FePt nanoelements having Reuleaux 3D geometry is studied using micromagnetic simulations employing Finite Element discretizations. Magnetic skyrmions are revealed in different systems generated by the variation of the magnitude of the magnetocrystalline anisotropy which was kept normal to the nanoelement's base and parallel to the applied external field. The topological quantity of skyrmion number is computed in order to characterize micromagnetic configurations exhibiting skyrmionic formations. Micromagnetic configurations with a wide range of skyrmion numbers between -3 and 3 are indicative for the existence of one or multiple skyrmions that have been detected and stabilized in a range of external fields. Internal magnetic structures are shown consisting of Bloch type skyrmionic entities in the bulk altered to Néel skyrmions on the nanoelement's bottom and top base surfaces. The actual sizes of the formed skyrmions and the internal magnetization structures were computed. In particular, the sizes of the generated and persistent skyrmions were calculated as functions of the magnetocrystalline anisotropy value and of the applied external magnetic field. It is shown that the size of skyrmions is linearly dependent on the external field value. The slope of the linear curve can be controlled by the magnetocrystalline anisotropy value. The magnetic skyrmions can be created for FePt magnetic systems lacking of chiral interactions by designing the geometry-shape of the nanoparticle and by controlling the value of magnetocrystalline anisotropy.

Complexation of Polyelectrolyte Micelles with Oppositely Charged Linear Chains.

The formation of interpolyelectrolyte complexes (IPECs) from linear AB diblock copolymer precursor micelles and oppositely charged linear homopolymers is studied by means of molecular dynamics simulations. All beads of the linear polyelectrolyte (C) are charged with elementary quenched charge +1e, whereas in the diblock copolymer only the solvophilic (A) type beads have quenched charge -1e. For the same Bjerrum length, the ratio of positive to negative charges, Z+/-, of the mixture and the relative length of charged moieties r determine the size of IPECs. We found a nonmonotonic variation of the size of the IPECs with Z+/-. For small Z+/- values, the IPECs retain the size of the precursor micelle, whereas at larger Z+/- values the IPECs decrease in size due to the contraction of the corona and then increase as the aggregation number of the micelle increases. The minimum size of the IPECs is obtained at lower Z+/- values when the length of the hydrophilic block of the linear diblock copolymer decreases. The aforementioned findings are in agreement with experimental results. At a smaller Bjerrum length, we obtain the same trends but at even smaller Z+/- values. The linear homopolymer charged units are distributed throughout the corona.

Entropic effects, shape, and size of mixed micelles formed by copolymers with complex architectures.

The entropic effects in the comicellization behavior of amphiphilic AB copolymers differing in the chain size of solvophilic A parts were studied by means of molecular dynamics simulations. In particular, mixtures of miktoarm star copolymers differing in the molecular weight of solvophilic arms were investigated. We found that the critical micelle concentration values show a positive deviation from the analytical predictions of the molecular theory of comicellization for chemically identical copolymers. This can be attributed to the effective interactions between copolymers originated from the arm size asymmetry. The effective interactions induce a very small decrease in the aggregation number of preferential micelles triggering the nonrandom mixing between the solvophilic moieties in the corona. Additionally, in order to specify how the chain architecture affects the size distribution and the shape of mixed micelles we studied star-shaped, H-shaped, and homo-linked-rings-linear mixtures. In the first case the individual constituents form micelles with preferential and wide aggregation numbers and in the latter case the individual constituents form wormlike and spherical micelles.

A study on Rayleigh wave dispersion in bone according to Mindlin's Form II gradient elasticity.

The classical elasticity cannot effectively describe bone's mechanical behavior since only homogeneous media and local stresses are assumed. Additionally, it cannot predict the dispersive nature of the Rayleigh wave which has been reported in experimental studies and was also demonstrated in a previous computational study by adopting Mindlin's Form II gradient elasticity. In this work Mindlin's theory is employed to analytically determine the dispersion of Rayleigh waves in a strain gradient elastic half-space. An isotropic semi-infinite space is considered with properties equal to those of bone and dynamic behavior suffering from microstructural effects. Microstructural effects are considered by incorporating four intrinsic parameters in the stress analysis. The results are presented in the form of group and phase velocity dispersion curves and compared with existing computational results and semi-analytical curves calculated for a simpler case of Rayleigh waves in dipolar gradient elastic half-spaces. Comparisons are also performed with the velocity of the first-order antisymmetric mode propagating in a dipolar plate so as to observe the Rayleigh asymptotic behavior. It is shown that Mindlin's Form II gradient elasticity can effectively describe the dispersive nature of Rayleigh waves. This study could be regarded as a step toward the ultrasonic characterization of bone.

Dendritic brushes under theta and poor solvent conditions.

The effects of solvent quality on the internal stratification of polymer brushes formed by dendron polymers up to third generation were studied by means of molecular dynamics simulations with Langevin thermostat. The distributions of polymer units, of the free ends, the radii of gyration, and the back folding probabilities of the dendritic spacers were studied at the macroscopic states of theta and poor solvent. For high grafting densities we observed a small decrease in the height of the brush as the solvent quality decreases. The internal stratification in theta solvent was similar to the one we found in good solvent, with two and in some cases three kinds of populations containing short dendrons with weakly extended spacers, intermediate-height dendrons, and tall dendrons with highly stretched spacers. The differences increase as the grafting density decreases and single dendron populations were evident in theta and poor solvent. In poor solvent at low grafting densities, solvent micelles, polymeric pinned lamellae, spherical and single chain collapsed micelles were observed. The scaling dependence of the height of the dendritic brush at high density brushes for both solvents was found to be in agreement with existing analytical results.

Dendritic brushes under good solvent conditions: a simulation study.

The structural properties of polymer brushes, formed by dendron polymers up to the third generation, were studied by means of Brownian dynamics simulations for the macroscopic state of good solvent. The distributions of polymer units, of the free ends, of the dendrons centers of mass, and of the units of every dendritic generation and the radii of gyration necessary for the understanding of the internal stratification of brushes were calculated. Previous self-consistent field theory numerical simulations of first-generation dendritic brushes suggested that at high grafting densities two kinds of populations are evident, one of short dendrons having weakly extended spacers and another with tall dendrons having strongly stretched spacers. These Brownian dynamics calculations provided a more complicated picture of dendritic brushes, revealing different populations of short, tall, and in some cases intermediate height dendrons, depending on the dendron generation and spacer length. The scaling dependence of the height and the span of the dendritic brush on the grafting density and other parameters were found to be in good agreement with existing theoretical results for good solvents.

Theoretical study of bone's microstructural effects on Rayleigh wave propagation.

The linear theory of classical elasticity cannot effectively describe bone's mechanical behavior since only homogeneous media and local stresses are assumed. Additionally, it cannot predict the dispersive nature of Rayleigh wave which has been experimental observed. By adopting Mindlin Form II gradient elastic theory and performing Boundary Element (BEM) simulations we also recently demonstrated Rayleigh dispersion. In this work we use this theory to analytically determine the dispersion of Rayleigh wave. We assume an isotropic semi-infinite space with mechanical properties equal to those of bone and microstructure and microstructural effects. Calculations are performed for various combinations between the internal constants l(1), l(2), h(1), h(2) which corresponded to a) values from closed form relations derived from a realistic model and b) values close to the osteon's size. Comparisons are made with the corresponding computational results as well as with the classical elastic case. The agreement between the computational and the analytical results was perfect demonstrating the effectiveness of Mindlin's Form II gradient theory of elasticity to predict the dispersive nature of Rayleigh wave. This study could be regarded as a step towards the ultrasonic characterization of bone.

Brownian dynamics simulations on the self-assembly behavior of AB hybrid dendritic-star copolymers.

The micellization behavior of hybrid dendritic-star copolymers with solvophilic dendritic units is studied by means of Brownian dynamics simulations. The critical micelle concentration and the micelle size and shape are examined for different solvophobic/solvophilic ratios r as a function of the number of the dendritic and linear arms. Hybrid dendritic-star copolymers with one dendritic and up to three solvophobic linear branches form spherical micelles with preferential aggregation number. Those with two dendritic arms and three solvophobic branches form micelles with wide aggregation numbers only for small values of r. For hybrid dendritic-star copolymers with three dendritic arms and two or three solvophobic linear arms, micelles with wide aggregation numbers are also formed but for slightly higher values of r. Our results for the aggregation number are compared with existing results of other architectures obtained at the same temperature, and an inequality for the aggregation number is proposed.

Velocity dispersion of guided waves propagating in a free gradient elastic plate: application to cortical bone.

The classical linear theory of elasticity has been largely used for the ultrasonic characterization of bone. However, linear elasticity cannot adequately describe the mechanical behavior of materials with microstructure in which the stress state has to be defined in a non-local manner. In this study, the simplest form of gradient theory (Mindlin Form-II) is used to theoretically determine the velocity dispersion curves of guided modes propagating in isotropic bone-mimicking plates. Two additional terms are included in the constitutive equations representing the characteristic length in bone: (a) the gradient coefficient g, introduced in the strain energy, and (b) the micro-inertia term h, in the kinetic energy. The plate was assumed free of stresses and of double stresses. Two cases were studied for the characteristic length: h=10(-4) m and h=10(-5) m. For each case, three subcases for g were assumed, namely, g>h, g

The effect of boundary conditions on guided wave propagation in two-dimensional models of healing bone.

Guided wave propagation has recently drawn significant interest in the ultrasonic characterization of bone. In this work, we present a two-dimensional computational study of ultrasound propagation in healing bones aiming at monitoring the fracture healing process. In particular, we address the effect of fluid loading boundary conditions on the characteristics of guided wave propagation, using both time and time-frequency (t-f) signal analysis techniques, for three study cases. In the first case, the bone was assumed immersed in blood which occupied the semi-infinite spaces of the upper and lower surfaces of the plate. In the second case, the bone model was assumed to have the upper surface loaded by a 2mm thick layer of blood and the lower surface loaded by a semi-infinite fluid with properties close to those of bone marrow. The third case, involves a three-layer model in which the upper surface of the plate was again loaded by a layer of blood, whereas the lower surface was loaded by a 2mm layer of a fluid which simulated bone marrow. The callus tissue was modeled as an inhomogeneous material and fracture healing was simulated as a three-stage process. The results clearly indicate that the application of realistic boundary conditions has a significant effect on the dispersion of guided waves when compared to simplified models in which the bone's surfaces are assumed free.