Artificial Domain Patterning in Ultrathin Ferroelectric Films via Modifying the Surface Electrostatic Boundary Conditions.

Nanoscale spatially controlled modulation of the properties of ferroelectrics via artificial domain pattering is crucial to their emerging optoelectronics applications. New patterning strategies to achieve high precision and efficiency and to link the resultant domain structures with device functionalities are being sought. Here, we present an epitaxial heterostructure of SrRuO3/PbTiO3/SrRuO3, wherein the domain configuration is delicately determined by the charge screening conditions in the SrRuO3 layer and the substrate strains. Chemical etching of the top SrRuO3 layer leads to a transition from in-plane a domains to out-of-plane c domains, accompanied by a giant (>105) modification in the second harmonic generation response. The modulation effect, coupled with the plasmonic resonance effect from SrRuO3, enables a highly flexible design of nonlinear optical devices, as demonstrated by a simulated split-ring resonator metasurface. This domain patterning strategy may be extended to more thin-film ferroelectric systems with domain stabilities amenable to electrostatic boundary conditions.

Spontaneous curvature generation by peptides in asymmetric bilayers.

Peptides and proteins play crucial roles in membrane remodeling by inducing spontaneous curvature. However, extracting spontaneous curvatures from simulations of asymmetric bilayers is challenging because differential stress (i.e., the difference of the leaflet surface tensions) arising from leaflet area strains can vary substantially among initial conditions. This study investigates peptide-induced spontaneous curvature δc 0 p in asymmetric bilayers consisting of a single lipid type and a peptide confined to one leaflet; δc 0 p is calculated from the Helfrich equation using the first moment of the lateral pressure tensor and an alternative expression using the differential stress. It is shown that differential stress introduced during initial system generation is effectively relaxed by equilibrating using P21 periodic boundary conditions, which allows lipids to switch leaflets across cell boundaries and equalize their chemical potentials across leaflets. This procedure leads to robust estimates of δc 0 p for the systems simulated, and is recommended when equality of chemical potentials between the leaflets is a primary consideration.

Solvability analysis for the Boussinesq model of heat transfer under the nonlinear Robin boundary condition for the temperature.

We consider the new boundary value problem for the generalized Boussinesq model of heat transfer under the inhomogeneous Dirichlet boundary condition for the velocity and under mixed boundary conditions for the temperature. It is assumed that the viscosity, thermal conductivity and buoyancy force in the model equations, as well as the heat exchange boundary coefficient, depend on the temperature. The mathematical apparatus for studying the inhomogeneous boundary value problem under study based on the variational method is being developed. Using this apparatus, we prove the main theorem on the global existence of a weak solution of the mentioned boundary value problem and establish sufficient conditions for the problem data ensuring the local uniqueness of the weak solution that has the additional property of smoothness with respect to temperature. This article is part of the theme issue 'Non-smooth variational problems with applications in mechanics'.

First Principles Simulations of Optical Rotation of Chiral Molecular Crystals.

In this work, we present simulations of the optical rotation (OR) for five molecular crystals at density functional theory level with periodic boundary conditions (DFT-PBC). Calculations are compared with experimental measurements and show semi-quantitative agreement with experimental data for three of the crystals: tartatic acid, benzil, and pentaerythritol. For the other two crystals, aspartic acid and glutamic acid, the calculated data are in qualitative agreement with, but two orders of magnitude smaller than, the experimental data. We provide some arguments that support the theoretical predictions and suggest that the experiments should be revisited. We also find that the position of H centers provided in experimental X-ray data is not sufficiently reliable for simulating OR, and better results are obtained when H atoms are allowed to relax while keeping heavier elements fixed at the experimental positions. Comparison with molecular cluster calculations with a better functional and a larger basis set indicate that the role of intermolecular interactions (reproduced with the PBC technique) is as or more important than the choice of model chemistry. Despite the current limitations in the level of theory that can be employed, these simulations provide a promising avenue to investigate the effect of intermolecular interactions on this sensitive electronic property of molecules and materials.

Existence and convergence of the length-preserving elastic flow of clamped curves.

We study the evolution of curves with fixed length and clamped boundary conditions moving by the negative L 2 -gradient flow of the elastic energy. For any initial curve lying merely in the energy space we show existence and parabolic smoothing of the solution. Applying previous results on long-time existence and proving a constrained Lojasiewicz-Simon gradient inequality we furthermore show convergence to a critical point as time tends to infinity.

Nonrelativistic Limit of Generalized MIT Bag Models and Spectral Inequalities.

For a family of self-adjoint Dirac operators - i c ( α · ∇ ) + c 2 2 subject to generalized MIT bag boundary conditions on domains in R 3 , it is shown that the nonrelativistic limit in the norm resolvent sense is the Dirichlet Laplacian. This allows to transfer spectral geometry results for Dirichlet Laplacians to Dirac operators for large c.

Market assessment to improve fibre recycling within the EU textile sector.

Clothing is one of the primary human needs, but today's business models turned most apparel into a disposable product. As a matter of fact, the rising demand results in the production of Millions of tons of textile waste every year which is either landfilled, incinerated or exported, with only small amounts being recycled. One promising recycling attempt towards a circular economy in the apparel sector is fibre-to-fibre recycling, where end-of-use clothes serve as input material for the production of new fibres and, eventually, new apparel. In this work, together with fashion brands and a textile research organisation, a mapping of the market situation and the economic boundary conditions regarding textile fibre recycling are presented. Generally, fibre-to-fibre recycling technologies need more public attention and intensive research, and development is necessary as well as legislative instruments that encourage interest in textile recycling. The market situation for recycled fibres is promising and will tend to an increased demand in recycled fibres in the future. Mandatory certification ensures a sustainable product and fast fashion should be held back. Textile waste landfilling, export regulations as well as sustainable lifestyle education shall be considered by EU legislature to ensure that recycling materials are actually used and create a market pull for textile waste back into the industry.

Characterization of deconditioning-update on fear memory attenuation.

Fear memory expression can be attenuated by updating the footshock perception during the plastic state induced by retrieval, from a strong unconditioned stimulus to a very weak one through deconditioning. In this process, the original fear association of the conditioned stimulus with the footshock is substituted by an innocuous stimulus and the animals no longer express a fear response. In the present study, we explore the boundaries of this deconditioning-update strategy by the characterization of this phenomenon. We found that there is an optimal mismatch between the footshock intensity delivered in the training and in the reactivation. Likewise, we characterized the temporal window that the protocol is efficient in hindering fear response. Our findings contribute to a better understanding of the limits in which deconditioning acts in attenuating fear memory, so that an optimized protocol using this strategy can be planned in order to deal with emotional disorders.

Activating M1 muscarinic cholinergic receptors induces destabilization of resistant contextual fear memories in rats.

Destabilization of previously consolidated memories places them in a labile state in which they are open to modification. However, strongly encoded fear memories tend to be destabilization-resistant and the conditions required to destabilize such memories remain poorly understood. Our lab has previously shown that exposure to salient novel contextual cues during memory reactivation can destabilize strongly encoded object location memories and that activity at muscarinic cholinergic receptors is critical for this effect. In the current study, we similarly targeted destabilization-resistant fear memories, hypothesizing that exposure to salient novelty at the time of reactivation would induce destabilization of strongly encoded fear memories in a muscarinic receptor-dependent manner. First, we show that contextual fear memories induced by 3 context-shock pairings readily destabilize upon memory reactivation, and that this destabilization is blocked by systemic (ip) administration of the muscarinic receptor antagonist scopolamine (0.3 mg/kg) in male rats. Following that, we confirm that this effect is dorsal hippocampus (dHPC)-dependent by targeting M1 receptors in the CA1 region with pirenzepine. Next, we show that more strongly encoded fear memories (induced with 5 context-shock pairings) resist destabilization. Consistent with our previous work, however, we report that salient novelty (a change in floor texture) presented during the reactivation session promotes destabilization of resistant contextual fear memories in a muscarinic receptor-dependent manner. Finally, the effect of salient novelty on memory destabilization was mimicked by stimulating muscarinic receptors with the selective M1 agonist CDD-0102A (ip, 0.3 mg/kg). These findings reveal further generalizability of our previous results implicating novel cues and M1 muscarinic signaling in promoting destabilization of resistant memories and suggest possible therapeutic options for disorders characterized by persistent, maladaptive fear memories such as PTSD and phobias.

A discussion about the velocity distribution commonly used as the boundary condition in surface acoustic wave numerical simulations.

Surface acoustic waves in combination with microfluidics has become an attractive research field regarding its various medical and biological applications. It is sometimes preferred to solve just the fluid domain and apply some boundary conditions to represent other components rather than performing a coupled numerical solution. To account for the piezoelectric actuation, a conventional velocity distribution built by superposing the left-going and right-going surface waves is commonly used as the boundary condition, its correctness is assessed here by comparing it to a coupled solution. It was shown that the actual leaky surface acoustic wave in coupled solution has different wavelengths in its real and imaginary parts, sometimes gets out of being sinusoidal, and has a different form compared to the superposed formula. For the phase differences other than 0 and π between the left and right electrodes, the distance between the electrodes affects the streaming and acoustic fields in the microchannel thereby leading to deviations in particle traces. Furthermore, the ratio of the horizontal to vertical components of the surface wave was extracted from the coupled solutions and compared to its previously reported values. The sensitivity analysis showed that for small particles, this ratio does not affect the streaming pattern but changes its velocity magnitude causing a time lag. For larger particles, the ratio altered the movement direction. This study suggests not replacing the piezoelectric actuation with the boundary condition to avoid inaccuracy in resulting fields that are being used in calculations of particle tracing and acoustic radiation forces.

Impact of pretreatments with ethanol and freezing on drying slice papaya: drying performance and kinetic of ultrasound-assisted extraction of phenolics compounds.

BACKGROUND: Pretreatments of drying can represent an alternative to minimize the negative aspect process on the dry samples. Thus, the influence of ethanol (ET) and freezing (FG) as drying pretreatments was analyzed for slices of papaya. The slices (5 mm) were submitted for drying kinetics (60 °C and 1.5 m s-1 ). Drying kinetics experimental data were fitted using Page's model and a diffusive model with boundary condition of types I and III. Also the thermophysical properties (thermal conductivity and specific heat) were determined and finally, the kinetics of ultrasound-assisted (40 kHz and 132 W) extraction of total phenolic compounds (TPCs) were realized. RESULTS: The combined method (ET + FG) was more efficient in reducing the drying time of papaya slices (48%) and the model 2 simulating the boundary condition of the third type (type III) showed the best fit to the experimental data. Effective diffusivity and convective coefficient were higher for ET + FG, where the maximum reduction in water content was 91% compared to fresh slices. The pretreatments did not influence the thermal conductivity, however, they were significant in the specific heat and in the extraction of TPCs, being higher in the time of 180 min. CONCLUSION: It was confirmed in the results presented that the combined pretreatment ET + FG is the most viable for drying papaya slices. Furthermore, it was found to be the most efficient in minimizing the loss of TPCs. Therefore, this pretreatment has great potential for application in the development of high value-added foods. © 2022 Society of Chemical Industry.

Sand Discharge Simulation and Flow Path Optimization of a Particle Separator.

A numerical simulation method is used to optimize the removal of sand from a helicopter engine particle separator. First, the classic configuration of a particle separator based on the literature is simulated using two boundary conditions. The results show that the boundary conditions for the total pressure inlet and mass flow outlet are much more closely aligned with the experimental environment. By modifying the material at the front of the shroud, the separation efficiencies of coarse Arizona road dust (AC-Coarse) and MIL-E-5007C (C-Spec) can be improved to 93.3% and 97.6%, respectively. Configuration modifications of the particle separator with dual protection can increase the separation efficiencies of AC-Coarse and C-Spec to 91.7% and 97.7%.

Muscarinic (M1 ) cholinergic receptor activation within the dorsal hippocampus promotes destabilization of strongly encoded object location memories.

Following the initial consolidation process, memories can become reactivated by exposure to a reminder of the original learning event. This can lead to the memory becoming destabilized and vulnerable to disruption or other forms of modification. The memory must then undergo the protein-synthesis dependent process of reconsolidation in order to be retained. However, older and/or stronger memories resist destabilization, but can become labile when reactivated in the presence of salient novelty. We have implicated the neurotransmitter acetylcholine, acting at M1 muscarinic cholinergic receptors (mAChRs) within perirhinal cortex (PRh), in novelty-induced destabilization of remote object memories. It remains unclear, however, whether mAChRs are involved in destabilization of other forms of memory. We hypothesized that the role of M1 mAChRs previously demonstrated for PRh-dependent object memory would extend to hippocampus-dependent spatial memory. Using the object location (OL) task, which relies on the dorsal hippocampus (dHPC), we showed that (a) reactivation-dependent reconsolidation of OL memories requires protein synthesis within the dHPC; (b) destabilization of relatively weak OL memories depends on M1 mAChR activation within the dHPC; (c) salient novelty during reactivation promotes destabilization of resistant strongly encoded OL memories; (d) novelty-induced destabilization of strong OL memories requires activation of mAChRs within the dHPC; and (e) M1 mAChR activation within the dHPC in the absence of novelty during memory reactivation mimics the effect of novelty, destabilizing strongly encoded OL memories. These results implicate ACh acting at M1 mAChRs in the destabilization of dHPC-dependent spatial memories, demonstrating generalizability of this cholinergic function beyond memory for object identity. These findings therefore enhance our understanding of the dynamics of long-term memory storage and suggest implications for the treatment of human conditions such as Alzheimer's disease and aging, which are characterized by behavioral and mnemonic inflexibility.

Passive solute separation in AC electroosmosis including surface charge-coupled hydrodynamic slip effects.

Separation of electrically neutral, mutually noninteracting passive solutes via AC electroosmotic slit channel flows is investigated for general asymmetric wall surface zeta potentials and apparent hydrodynamic slip lengths. We consider the nontrivial coupling between the surface potentials (or charge densities) and the apparent slip lengths, and focus our attention on the occurrence of a so called "crossover phenomenon" for separating out the slow diffusers when both slow and fast diffusers are present. Results show that regardless of the potential-slip coupling, wider bandwidths become available for crossover phenomenon to occur when the electroosmotic velocity gradient (magnitude) is greater. Contrarily, plug-like velocity profiles inhibit crossover phenomenon, and the potential-slip parametric combinations leading to such profiles can be easily identified by the conditions for minimal transport enhancement reported in recent literature. When separating out the slow diffuser or crossover phenomenon is desired, we recommend incorporating significant asymmetry in the surface potential and apparent slip boundary conditions such that the operating frequency and flow oscillation amplitude may be lowered to more practical values. Our results also agree with and strengthen the physical picture for explaining crossover phenomenon in macroscopic pressure-driven oscillatory flows.

Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations of the Crystalline Polymorphs of the Antiviral Drug Ribavirin.

Crystal polymorphism is a common phenomenon in pharmaceutical solids and a critical issue when considering the formulation of therapeutics since multiple polymorphs may form during drug manufacturing. Low-frequency vibrational spectroscopy is sensitive to polymorphic content, and in this work, terahertz time-domain spectroscopy and low-frequency Raman spectroscopy were utilized in the study of crystalline ribavirin, a widely applicable antiviral. Characteristic spectra with numerous peaks in the sub-200 cm-1 region were obtained of the more common polymorph of ribavirin (Form II). Solid-state density functional theory (ss-DFT) simulations were then used to optimize the crystal structure of this polymorph and calculate the frequencies and spectral intensities of the lattice vibrations in the low-frequency region. The near-harmonic thermal behavior of the sample with cooling enabled excellent agreement between experiment and theory to be achieved, emphasizing the quality of the applied model, and the observed spectral peaks could be assigned to specific atomic motions in the solid. Form I and Form II polymorphs of ribavirin were both investigated with ss-DFT to understand the different aspects governing the relative stabilities of these solids. The ss-DFT simulations of the polymorph energies revealed that Form II is more stable at all temperatures due to a stronger cohesive energy than Form I; however, ribavirin in Form I has a significantly lower conformational energy. The finding of monotropism appears to conflict with the reported enantiotropism of the ribavirin polymorphs but ultimately confirms that crystal defects in the real samples greatly affect the thermodynamic relationship of the crystals.

Bounds on heat flux for Rayleigh-Bénard convection between Navier-slip fixed-temperature boundaries.

We study two-dimensional Rayleigh-Bénard convection with Navier-slip, fixed temperature boundary conditions and establish bounds on the Nusselt number. As the slip-length varies with Rayleigh number [Formula: see text], this estimate interpolates between the Whitehead-Doering bound by [Formula: see text] for free-slip conditions (Whitehead & Doering. 2011 Ultimate state of two-dimensional Rayleigh-Bénard convection between free-slip fixed-temperature boundaries. Phys. Rev. Lett. 106, 244501) and the classical Doering-Constantin [Formula: see text] bound (Doering & Constantin. 1996 Variational bounds on energy dissipation in incompressible flows. III. Convection. Phys. Rev. E 53, 5957-5981). This article is part of the theme issue 'Mathematical problems in physical fluid dynamics (part 1)'.

Boundary conditions for exhaled airflow from a cough with a surgical or N95 mask.

Wearing surgical or N95 masks is effective in reducing the infection risks of airborne infectious diseases. However, in the literature there are no detailed boundary conditions for airflow from a cough when a surgical or N95 mask is worn. These boundary conditions are essential for accurate prediction of exhaled particle dispersion by computational fluid dynamics (CFD). This study first constructed a coughing manikin with an exhalation system to simulate a cough from a person. The smoke visualization method was used to measure the airflow profile from a cough. To validate the setup of the coughing manikin, the results were compared with measured data from subject tests reported in the literature. The validated coughing manikin was then used to measure the airflow boundary conditions for a cough when a surgical mask was worn and when an N95 mask was worn, respectively. Finally, this study applied the developed airflow boundary conditions to calculate person-to-person particle transport from a cough when masks are worn. The calculated exhaled particle patterns agreed well with the smoke pattern in the visualization experiments. Furthermore, the calculated results indicated that, when the index person wore a surgical and a N95 mask, the total exposure of the receptor was reduced by 93.0% and 98.8%, respectively.

Strain Response and Buckling Behavior of Composite Cylindrical Shells Subjected to External Pressure with One End Fixed and the Other under Free Boundary Conditions.

This study aims to reveal the buckling behavior of filament-wound composite cylindrical shells subjected to external pressure. The boundary conditions of the cylindrical shells were one end fixed and the other free. The carbon fiber stacking sequences were [±90]2/([±20]/[±90]/[±40]/[±90]/[±60]/[±90])2/[±90]. Finite element software ANSYS 16.2 was used for the numerical simulation to predict the critical buckling pressure and buckling behavior of composite cylindrical shell. External hydrostatic pressure tests were conducted, where the buckling behavior and strain response were observed. Numerical simulation accurately predicted the critical buckling pressure of carbon fiber/epoxy filament composite cylindrical shells under external pressure with 3.5% deviation from the experimental results. The buckling modes simulated by the finite element method agreed well with the deformed shape observed in the experiment, which was characterized by the uniform distribution of the three hoop waves. Comparing the axial compressive strain and hoop compressive strain of the composite shell, it was found that the circumferential stiffness of the shell was weaker than the axial stiffness. In addition, a comparative study of the strains of the fixed-end and free-end metal control sleeves was carried out. The results show that the boundary conditions have a significant influence on the strain response of control sleeves.

Transient Electromagnetic Processes Analysis in High Voltage Transmission Lines during Two-Phase Short Circuits.

The mathematical model of a fragment of a high-voltage electric network is developed in this paper. The network consists of a long power line with distributed parameters and an equivalent three-phase active-inductive load. Neumann and Robin-Poincare boundary conditions were used to identify the boundary conditions for the long line equation. The parameter output voltage (voltage at the end of the line) is introduced into the paper for further universal use of the developed line model. On the basis of the developed mathematical model, the program code is written in the algorithmic language Visual Fortran. By means of it, oscillograms of transient electromagnetic processes of voltages and currents in the form of spatial, temporal and temporal-spatial distributions during remote two-phase short circuits in the transmission line of high voltage are obtained. Two transient electromagnetic processes are analyzed in the present work. The first one was analyzed during the switching on of the line to the normal mode of operation with the subsequent transition to the emergency mode. The second one was analyzed during the switching on the line in the mode of a remote two-phase short circuit to the ground. The results of transient electromagnetic process simulation in the form of analyzed figures are shown. All the results presented in this paper were obtained exclusively using numerical methods.

Setting Boundaries for Statistical Mechanics.

Statistical mechanics has grown without bounds in space. Statistical mechanics of noninteracting point particles in an unbounded perfect gas is widely used to describe liquids like concentrated salt solutions of life and electrochemical technology, including batteries. Liquids are filled with interacting molecules. A perfect gas is a poor model of a liquid. Statistical mechanics without spatial bounds is impossible as well as imperfect, if molecules interact as charged particles, as nearly all atoms do. The behavior of charged particles is not defined until boundary structures and values are defined because charges are governed by Maxwell's partial differential equations. Partial differential equations require boundary structures and conditions. Boundary conditions cannot be defined uniquely 'at infinity' because the limiting process that defines 'infinity' includes such a wide variety of structures and behaviors, from elongated ellipses to circles, from light waves that never decay, to dipolar fields that decay steeply, to Coulomb fields that hardly decay at all. Boundaries and boundary conditions needed to describe matter are not prominent in classical statistical mechanics. Statistical mechanics of bounded systems is described in the EnVarA system of variational mechanics developed by Chun Liu, more than anyone else. EnVarA treatment does not yet include Maxwell equations.