Interface Model Research Articles

Diffuse interface-lattice Boltzmann modeling for heat and mass transfer with Neumann boundary condition in complex and evolving geometries

In this research, a diffuse interface-lattice Boltzmann method is developed to model heat and mass transfer problems with Neumann boundary condition in complex and evolving geometries. In this model, the physical domain with curved and moving boundaries is extended to a larger and regular domain based on the concept of fictitious domain. The Neumann boundary condition is incorporated into the jump conditions of field variable at the inner interface. Then a unified convection-diffusion equation of field variable with two singular source terms is built. Using the smoothing technique, a diffuse interface equation is obtained. Moreover, an energy method is presented to derive the diffuse interface equation in a special case. We utilized a multiple-relaxation-time lattice Boltzmann scheme to numerically solve the diffuse interface equation. A simple example with analytical solutions validates the numerical accuracy of the present model. Finally, several thermal convection and mass transport problems are also simulated. The numerical results denotes the validity of the proposed diffuse interface model.

Boundary-volume Lippmann Schwinger formulation and fast iteration schemes for numerical homogenization of conductive composites. Cases of arbitrary contrasts and Kapitza interface

In this paper, we present a boundary-volume based Lippmann Schwinger integral equation for numerical homogenization problems of heterogeneous conductive materials with arbitrary contrast ratio and imperfect interface behavior. It is shown that the interior temperature gradient within each homogeneous phase is connected to the material dissimilarity quantities at all boundaries between different phases. The Kapitza interface model can also be included in the formulation. The basic FFT iteration schemes converge fast even for infinite contrast in the case of usual interface conditions. In the case of Kapitza’s interface, Conjugate Gradient schemes based on the new formulation converge fast and yield accurate results when compared with standard Finite Element Method.

Equivalent imperfect interface model of PN junction of piezoelectric semiconductor for the multi-field coupled waves propagation

Equivalent imperfect interface model of PN junction of piezoelectric semiconductor for the multi-field coupled waves propagation

Density-Functional Study of the Si/SiO2 Interfaces in Short-Period Superlattices: Structures and Energies

The oxide-semiconductor interface is a key element of MOS transistors, which are widely used in modern electronics. In silicon electronics, SiO2 is predominantly used. The miniaturization requirement raises a problem regarding the growing of heterostructures with ultrathin oxide layers. Two structural models of interface between crystalline Si and cristobalite SiO2 are studied by using DFT-based computer modelling. The structures of several Si/SiO2 superlattices (SL), with layer thicknesses varied within 0.5–2 nm, were optimized and tested for stability. It was found that in both models the silicon lattice conserves its quasi-cubic structure, whereas the oxide lattice is markedly deformed by rotations of the SiO4 tetrahedra around axes perpendicular to the interface plane. Based on the analysis of the calculated total energy of SLs with different thicknesses of the layers, an assessment of the interface formation energy was obtained. The formation energy is estimated to be approximately 3–5 eV per surface Si atom, which is close to the energies of various defects in silicon. Elastic strains in silicon layers are estimated at 5–10%, and their value rapidly decreases as the layer thickens. The elastic strains in the oxide layer vary widely, in a range of 1–15%, depending on the interface structure.

Highly Rectifying Water-Mediated Hydrogen Bond-Coupled Organic-Inorganic Interfaces.

Asymmetrically conducting interfaces are the building blocks of electronic devices. While p-n junction diodes made of seminal inorganic semiconductors with rectification ratios close to the theoretical limits are routinely fabricated, the analogous organic-inorganic and organic-organic interfaces are still too leaky to afford functional use. We report fabricating highly rectifying organic-inorganic interfaces by forming water-mediated hydrogen bonds between the hydrophilic surfaces of a hole-conducting polymer anode and a polycrystalline n-type metal oxide cathode. These hydrogen bonds simultaneously strengthen the anode-cathode electronic coupling, facilitate the matching between their incompatible surface structures, and passivate the detrimental surface imperfections. Compared to an analogous directly joined interface, our hydrogen-bonded Au-PEDOT:PSS-H2O-TiO2-Ti diodes demonstrate 105 times higher rectification ratios. These results illustrate the strong electronic coupling power of the hydrogen bonds on a macroscopic scale and underscore the hydrogen-bonded interfaces as the building blocks of fabricating organic electronic and optoelectronic devices. The presented interface model is anticipated to advance designing electronic devices based on the organic-organic and organic-inorganic hetero-interfaces. Described electronic implications of hydrogen bonding on the conductive polymer interfaces are anticipated to be impactful in the organic electronics and neuromorphic engineering.

Structural insights into RNA bridging between HIV-1 Vif and antiviral factor APOBEC3G

Great effort has been devoted to discovering the basis of A3G-Vif interaction, the key event of HIV’s counteraction mechanism to evade antiviral innate immune response. Here we show reconstitution of the A3G-Vif complex and subsequent A3G ubiquitination in vitro and report the cryo-EM structure of the A3G-Vif complex at 2.8 Å resolution using solubility-enhanced variants of A3G and Vif. We present an atomic model of the A3G-Vif interface, which assembles via known amino acid determinants. This assembly is not achieved by protein-protein interaction alone, but also involves RNA. The cryo-EM structure and in vitro ubiquitination assays identify an adenine/guanine base preference for the interaction and a unique Vif-ribose contact. This establishes the biological significance of an RNA ligand. Further assessment of interactions between A3G, Vif, and RNA ligands show that the A3G-Vif assembly and subsequent ubiquitination can be controlled by amino acid mutations at the interface or by polynucleotide modification, suggesting that a specific chemical moiety would be a promising pharmacophore to inhibit the A3G-Vif interaction.

Combining descriptor-based analyses and mean-field modeling of the electrochemical interface to comprehend trends of catalytic processes at the solid/liquid interface

Electrocatalysis is undergoing a renaissance due to its central importance for a sustainable energy economy, relying on green (electro-)chemical processes to harvest, convert, and store energy. Theoretical considerations by electronic structure methods are key to identify potential material motifs for electrocatalytic processes at the solid/ liquid interface. Most commonly, heuristic concepts in the realm of materials screening by the compilation of volcano plots are used, which rely on a plethora of simplifications and approximations of the complex electrochemical interface. While the investigation of the catalytic processes at the solid/ liquid interface mainly relies on descriptor-based approaches, in the present future article it is discussed that the inclusion of the liquid part of the interface by mean-field models is crucial to elevate screening approaches to the next level.

Toward automated irrigation management with integrated crop water stress index and spatial soil water balance

AbstractDecision support systems intended for precision irrigation aim at reducing irrigation applications while optimizing crop yield to achieve maximum crop water productivity (CWP). These systems incorporate on-site sensor data, remote sensing inputs, and advanced algorithms with spatial and temporal characteristics to compute precise crop water needs. The availability of variable rate irrigation (VRI) systems enables irrigation applications at a sub-field scale. The combination of an appropriate VRI system along with a precise decision support system would be ideal for improved CWP. The objective of this study was to compare and evaluate two decision support systems in terms of seasonal applied irrigation, crop yield, and CWP. This study implemented the Spatial EvapoTranspiration Modeling Interface (SETMI) model and the Irrigation Scheduling Supervisory Control and Data Acquisition (ISSCADA) system for management of a center pivot irrigation system in a 58-ha maize-soybean field during the 2020 and 2021 growing seasons. The irrigation scheduling methods included: ISSCADA plant feedback, ISSCADA hybrid, common practice, and SETMI. These methods were applied at irrigation levels of 0, 50, 100, and 150% of the full irrigation prescribed by the respective irrigation scheduling method. Data from infrared thermometers (IRTs), soil water sensors, weather stations, and satellites were used in the irrigation methods. Mean seasonal irrigation prescribed was different among the irrigation levels and methods for the 2 years. The ISSCADA plant feedback prescribed the least irrigation among the methods for majority of the cases. The common practice prescribed the largest seasonal irrigation depth among the methods for three crop-year cases. The maize yield in rainfed was found to be significantly lower than the irrigated levels in 2020 since 2020 was a dry year. No significant differences were observed in crop yield among the different irrigation methods for both years. The CWP among the different irrigation methods ranged between 2.72 and 3.15 kg m−3 for 2020 maize, 1.03 and 1.13 kg m−3 for 2020 soybean, 3.57 and 4.24 kg m−3 for 2021 maize, and 1.19 and 1.48 kg m−3 for 2021 soybean. Deficit level (50%) had the largest irrigation water productivity in all crop-year cases in this study. The ISSCADA and SETMI systems were found to reduce irrigation applications as compared to the common practice while maintaining crop yield. This study was the first to implement the newly developed integrated crop water stress index (iCWSI) thresholds and the ISSCADA system for site-specific irrigation of maize and soybean in Nebraska.

Electrode-Skin Impedance Model Parameter Estimation in the Frequency-Domain.

This paper presents a method for identifying parameter values for a double parallel resistor/constant-phase-element model of the electrode-skin interface for individual silver and silver/silver chloride electrodes. The impedance of each electrode was measured in five from 1 Hz-10 kHz. Phase features of these data were used to guide initial estimates for parameter values which were refined using a least squares algorithm. Resultant model impedances were compared with experimental data across a typical biosignal bandwidth (1 Hz-500 Hz). The method was effective in estimating component values in most datasets, and resulted in a mean relative RMS error of 7 % (σ = 8.3%) across the biosignal bandwidth.Clinical relevance- This work establishes a feature-based method for finding component parameter estimates for an electrode contact impedance model.

Numerical investigation of balling defects in laser-based powder bed fusion of metals with Inconel 718

Balling is one of the main single melt track defects limiting stable production of dense parts with laser-based powder bed fusion of metals (PBF-LB/M) additive manufacturing. A fundamental understanding of balling therefore is critical for process control and optimization. Violent interface dynamics present a severe challenge for mesh-based numerical schemes, and can be dealt with by particle methods. In this study, we focus on investigating single melt tracks by smoothed particle hydrodynamics (SPH). The considered regime is characterized by long liquid melt pools and remelting of the previous layer. The balling mechanism is driven by Marangoni and capillary forces. The resulting convective melt flux leads to the accumulation of melt in the tail region and leaves an exposed area of marginal layer build-up. In addition to the competing mechanisms of solidification and spreading, a competition between spreading and melt contraction shortly after the melt pinch-off is observed. We find a similar balling behavior yet different ball size at different laser power settings. We stress that SPH with accurate interface modeling has the capability to quantify balling processes and to improve the understanding of balling mechanisms.

Transfer function approaches for SEEG brain electrode interface applied to tissue classification

This paper is about transfer function approaches for brain-electrode interface modelling in the context of StereoElectroEncephaloGraphy, and their possible use in tissue classification (between grey and white matter). Monopolar and bipolar configurations are first reviewed, giving rise to possible nonparametric and parametric identification methods, as well as related possible classification results (for identical tissues and distinct tissues at measurement points, respectively). A method combining both approaches is then proposed, so as to end up with a classification at each measurement point in any case. The proposed methodology is implemented with clinical data collected from a set of epileptic patients, confirming its interest by providing more than 70% of accuracy in the obtained results.

First-Principles Investigation of the Diffusion of TM and the Nucleation and Growth of L12 Al3TM Particles in Al Alloys

The key parameters of growth and nucleation of Al3TM particles (TM = Sc-Zn, Y-Cd and Hf-Hg) have been calculated using the combination of the first principles calculations with the quasi-harmonic approximation (QHA). Herein, the diffusion rate Ds of TM elements in Al is calculated using the diffusion activation energy Q, and the results show that the Ds of all impurity atoms increases logarithmically with the increase in temperature. With the increase in atomic number of TM, the Ds of 3–5d TM elements decreases linearly from Sc, Y and Hf to Mn, Ru and Ir, and then increases to Zn, Ag and Au, respectively. The interface energy γα/β, strain energy ΔEcs, chemical formation energy variation ΔGV and surface energy Esurave were further computed from the based interface and slab models, respectively. It was found that, with the increase in the atomic number of TM, the interface energies γα/β of Al/Al3TM (TM = (Sc-Zn, Y-Cd)) decreased from Sc and Y to Mn and Tc and then increased to Zn and Cd, respectively (except for the (001) plane of Al/Al3(Fe-Co), the (111) plane of Al/Al3Pd and the (110) and (111) planes of Al/Al3Cd). The strain energies ΔEcs of Al/Al3TM (TM = (Sc-Zn)) increased at first, and then decreased for all cycles. The chemical formation energy ΔGV of all Al3TM changed slightly in the temperature range of 0~1000 K, except that the ΔGV of Al3Sc, Al3Cu, Al3(Y-Zr), Al3Cd, Al3Hf and Al3Hg increased nonlinearly. With the increase in atomic number at both 300 and 600 K, the ΔGV of 3–5d TM elements increased from Sc, Y and Hf to Mn, Tc and Re at first, and then decreased to Co, Rh and Ir, respectively, and slightly changes at the end. With the increase in atomic number of TM, the variation trends of the surface energies of Al3TM intermetallic compounds present similar changes for all cycles, and the (111) surface always has the lowest values.

Assessing electron conduction mechanisms in highly organized surface water on a model neuronal lipid using quantum chemical methods

A comprehensive characterization of key mechanisms underlying signal transmission within the human brain remains an unsolved problem. The neuronal surface, composed principally of phosphatidylcholine (POPC), has a known ordering effect on water. This produces highly organized water layers (OWLs) at the neuron–water interface—the neurochemical implications of which are not currently understood. The human brain is 75% water by volume, with folds and grooves to maximize surface area, suggesting that characterization of neuronal OWLs may contribute to an understanding of neuronal signal transmission. Previous experimental work has measured enhanced conductivity of POPC OWLs relative to bulk water. The mechanism underlying this conductivity is still debated. Using quantum chemical methods on a POPC–water interface model system, we present data characterizing OWL conductance. Non-equilibrium Green's function calculation results demonstrate that there is negligible electron transfer-based conductivity through the OWL at biological temperatures. This is consistent with existing studies suggesting the Grotthuss mechanism as the most likely explanation for experimentally observed enhanced conductivity at the POPC–water interface. The broader implications of enhanced proton conductivity at the neuron–water interface are discussed.

Interfacial behavior and mechanism of brazed diamond with CeO2-added Ni-Cr filler alloy: a combined first-principles and experimental study

PurposeThis paper aims to investigate the effect and mechanism of O atom single doping, Ce and O atoms co-doping on the interfacial microscopic behavior of brazed Ni-Cr/diamond.Design/methodology/approachUsing first-principles calculations, the embedding energy, work of separation, interfacial energy and electronic structures of Ni-Cr-O/diamond and Ni-Cr-O-Ce/diamond interface models were calculated. Then, the effect of Ce and O co-doping was experimentally verified through brazed diamond with CeO2-added Ni-Cr filler alloy.FindingsThe results show that O single-doping reduces the interfacial bonding strength between Ni-Cr filler alloy and diamond but enhances its interfacial stability to some extent. However, the Ce and O co-doping simultaneously enhances the interfacial bonding strength and stability between Ni-Cr filler alloy and diamond. The in-situ formed Ce-O oxide at interface impedes the direct contact between diamond and Ni-Cr filler alloy, which weakens the catalytic effect of Ni element on diamond graphitization. It is experimentally found that the fine rod-shaped Cr3C2 and Cr7C3 carbides are generated on diamond surface brazed with CeO2-added Ni-Cr filler alloy. After grinding, the brazed diamond grits, brazed with CeO2-added Ni-Cr filler alloy, present few fracture and the percentage of intact diamond reaches 67.8%. Compared to pure Ni-Cr filler alloy, the brazed diamond with CeO2-added Ni-Cr filler alloy exhibit the better wear resistance and the slighter thermal damage.Originality/valueUsing first-principles calculations, the effect of Ce and O atoms co-doping on the brazed diamond with Ni-Cr filler alloy is investigated, and the calculation results are verified experimentally. Through the first-principles calculations, the interface behavior and reaction mechanism between diamond and filler alloy can be well disclosed, and the composition of filler alloy can be optimized, which will be beneficial for synergistically realizing the enhanced interface bonding and reduced thermal damage of brazed diamond.

An analytical model for anchor-mortar interface bonding based on electrochemical impedance spectroscopy

Corrosion can lead to deterioration of the bonding properties at anchor-mortar interfaces, affecting the durability of the anchored structures. Therefore, it is essential to establish an accurate analytical model of the anchor-mortar interface bond to estimate the interface bond strength under corrosion. Steel corrosion occurs via electrochemical reactions, that is, anode and cathode formation in different potential zones on the steel surface, resulting in an electrical potential difference that facilitates constant cation migration and the generation of corrosion products with anions. In this study, electrochemical impedance spectroscopy, taking into account electrochemical theory, was carried out to analyse the kinetics of the electrode processes. Based on electrochemical parameters such as pore solution resistance and charge transfer resistance, a function relating electrochemical parameters to the material properties was established. The traditional theoretical model of a thick-walled cylinder was modified to obtain an analytical model of the bond strength of the anchor-mortar interface in pull-out damage mode under the effect of corrosion. The accuracy of the estimated values of the analytical model was verified via pull-out test results. The estimated values obtained from the analytical model were in good agreement with the test values, indicating that the model was able to describe the corrosion state at the anchor-mortar interface and estimate the interfacial bond without damaging the specimen.

Molecular dynamics study on improvement effect of polyethylene terephthalate on adhesive properties of asphalt and cement-based composite interface

ABSTRACT Revealing the bonding mechanism between asphalt and cement-based materials is crucial for understanding the strength formation of semi-flexible pavement (SFP) materials and improving the performance indicators of SFP roads. Based on molecular dynamics simulation, the interface models of calcium silicate hydrogel (C-S-H) with virgin asphalt, polyethylene terephthalate (PET)-modified, and PET additive (PETA)-modified asphalt were established. At the molecular scale, the adsorption energy was used to predict the bond strength of the three interfaces, the radial distribution function was used to explore the interaction mode and stability of the interface and the static structure characteristics of the interface were analyzed in combination with the relative concentration. Finally, the interface’s dynamic behaviour was analyzed through mean square displacement and diffusion coefficient. The simulation results show that after adding PET and PETA, the adhesion energy between the asphalt and C-S-H gel increases by 0.72% and 17%, respectively. Modified asphalt has a smaller interfacial interaction zone and faster molecular diffusion than virgin asphalt. In addition, the interface system containing PETA exhibits stronger hydrogen bonding and significant homopolar aggregation behaviour. Overall, the adsorption effect of PETA-modified asphalt on cement-based materials was better than that of PET-modified asphalt and raw asphalt.

Surface-Related Multiples Elimination for Waterborne GPR Data

Ground-penetrating radar (GPR) is a well-respected, effective, and efficient geophysical technique. However, for underwater engineering detection and underwater archaeology, the measured B-scan profiles typically contain surface-related multiple waves, which can reduce the signal to noise ratio and interfere with the interpretation of results. SRME is a feedback iteration method based on wave equation, which is frequently utilized in marine seismic explorations but very rarely in GPR underwater engineering detection. To fill this gap, we applied SRME to suppress multiples that appear in GPR underwater images. When we compared the effectiveness of the underwater horizontal layered model and the underwater undulating interface model, we found a high match rate between the predicted and the real-world multiples. In addition, the addition of the Gaussian random noise level with a 4% maximum amplitude to the B-scan profile of the horizontal stratified model yielded satisfactory multiple suppression results. Finally, we applied this method to the B-scan GPR section of actual underwater archaeological images to achieve multiple suppression, which can more effectively weaken and inhibit the surface-related multiples. Both numerical simulations and actual field data show that the SRME method is highly suitable for interpreting waterborne GPR data, and more accurate interpretation can be obtained from the GPR profile after multiples suppression.

IMouse: Augmentative Communication with Patients Having Neuro-Locomotor Disabilities Using Simplified Morse Code

Patients with amyotrophic lateral sclerosis (ALS), also known as Lou Gehrig’s disease, an incurable disease in which motor neurons are selectively destroyed, gradually lose their mobility as organ dysfunction begins, and eventually, patients find it challenging to make even minor movements and simple communications. To communicate with patients with quadriplegia, researchers have focused on movements of the eye, the only moving organ for patients with ALS, and they have investigated the detection of eyeblinks using brainwaves or cameras or other ways to select letters on a screen via eyeball movements based on eye-tracking cameras. However, brainwave-based techniques, which use the electrical signals of eye movements to determine patient’s intentions, are sensitive to noise, often resulting in the inaccurate identification of intent. Alternatively, a camera-based method that uses letter selection detects the movement of eye feature-points, and this method makes it easy to identify a patient’s intentions using a predefined decision-making process. However, it has long processing time and is prone to inaccuracy due to errors in either the Morse code implementation assigned to all alphabets or the sequential selection methods. Therefore, we have proposed iMouse-sMc, a simplified Morse code-based user interface model using an eye mouse for faster and easier communication with such patients. Furthermore, we improved the detection performance of the eye mouse by applying image contrast techniques to enable communication with patients even at night. To verify the excellent performance of the proposed eye mouse for a user interface, we conducted comparative experiments with existing camera-based communication models based on various words. The results revealed that the time of communication was reduced to 83 s and the intention recognition accuracy was improved by ~28.16%. Additionally, even in low-light environments, where existing models are unable to communicate with the patients due to difficulties with eye detection, the proposed model demonstrated its eye detection capability and proved that it can be used universally for communication with patients during the day and at night.

Influence of filler topology on the thermal transport of composite materials based on similarity principle modeling: A cross-scale simulation study

The thermal conductivity parameter of the materials is a fundamental parameter for thermal design and study of heat transfer processes. In our study, we combined the homogenization theory based on the finite element with the thermal conductivity order-of-magnitude analysis and similarity principle, to construct structural models of fibers, spheres, ellipsoids, sheets, and interfaces, and establish the topology of intermingling and encapsulation of different structures. Combined thermal conductivity calculations of mesoscopic composites and microscopic interface models using finite element and molecular dynamics methods. The anisotropy model of thermal conductivity was established by coordinate transformation. Based on the numerical verification of the reliability of the method, the mechanisms of the influence on the thermal transport of composites were analyzed for parameters such as volume fraction of different structural fillers, structural shape, thermal conductivity ratio, thickness of highly thermally conductive coatings, and spatial orientation distribution. The results showed that the effective thermal conductivity (ETC) of the continuous structural reinforced composite was mainly influenced by the volume fraction of the filler; the modulation of ETC with ellipsoidal particle structure form and distribution mode was comparable to the effect of changing the volume fraction modulation; the mutual fusion between ellipsoids randomly distributed in the plane could effectively enhance the heat transport effect of the composite, and as the volume fraction increased to more than 3%, the heat transport gain from mutual fusion was more obvious; spraying high thermally conductive copper coating on ellipsoidal particles could significantly enhance the ETC of the composites. The present work could provide reference for composites in terms of structural improvement and thermal performance enhancement.

Derivation of Optimized Threshold of Semantic Alignment Metrics for Intepretation of Interoperability and Reusability of Cross-enterprise Vehicle Service Interface Models

Derivation of Optimized Threshold of Semantic Alignment Metrics for Intepretation of Interoperability and Reusability of Cross-enterprise Vehicle Service Interface Models