Good Agreement Research Articles

Bandgap enhancement of a piezoelectric metamaterial beam shunted with circuits incorporating fractional and cubic nonlinearities

Nonlinear metamaterials have been widely studied for their potential to broaden the bandgap for vibration suppression. However, the bandgap widening effect induced by nonlinearity vanishes when the excitation amplitude is insufficient to trigger the nonlinear behavior. In order to broaden the applicable range of excitation amplitude for nonlinear metamaterials, a novel design of a piezoelectric metamaterial beam shunted with combined nonlinear circuits is presented in this work, which incorporates fractional and cubic nonlinearities in circuits to achieve bandgap enhancement under both low and high excitation amplitudes. Theoretical and numerical models are established for predicting the nonlinear dynamics behaviors of the piezoelectric metamaterial beam, and their computational results are in good agreement. The amplitude-dependent bandgap of the metamaterial beam induced by combined nonlinearity is analyzed through the effective bending stiffness of a unit cell and validated through the frequency response of a piezoelectric metamaterial beam. It is found that based on the complementary nature of fractional and cubic nonlinearities in the amplitude-dependent characteristics, combined nonlinearity of the circuits can effectively improve the bandgap width of the beam under both low and high excitation amplitudes. In addition, the effects of the two nonlinearities on the amplitude-dependent characteristics of the bandgap are studied, and the interplay between the two nonlinearities within the combination is analyzed. The results show that the amplitude-dependent characteristics of the combined nonlinear design can be precisely tuned by adjusting the nonlinear coefficients of the circuits. Overall, a piezoelectric metamaterial beam with both fractional and cubic nonlinearities in circuits possesses superior vibration control performance than those with single nonlinear counterparts in circuits.

Theoretical studies on phase stability, electronic, optical, mechanical and thermal properties of chalcopyrite semiconductors HgXN2 (X=Si, Ge and sn): A comprehensive DFT analysis

In this study, the ground state physical properties of Hg-based chalcopyrite semiconductors, HgXN2 (X = Si, Ge and Sn), are investigated using the density functional theory (DFT), which is based on full potential linearized augmented plane wave (FP-LAPW) method. The structural, electronic, optical, mechanical and thermal properties of the body-centered tetragonal (BTC) phase, HgXN2 (X = Si, Ge and Sn), have been calculated using the modified Becke-Johnson exchange-correlation potential (TB-mBJ). The obtained lattice parameters and volume are in good agreement with the values reported earlier, indicating that the results are reliable and reproducible. The phase stability of the titled compounds is elaborately studied and it is confirmed that all are thermodynamically, dynamically and mechanically stable. The electronic band structure demonstrated a direct band gap of 1.70 eV, 0.99 eV, and 0.94 eV for the HgXN2 (X = Si, Ge and Sn) compounds, respectively. Both HgGeN2 and HgSnN2 compounds have a notably lighter carrier effective mass, resulting in higher carrier mobility and conductivity than HgSiN2. The order of the mechanical hardness is as follows: HgSiN2> HgGeN2> HgSnN2. The studied materials are also anisotropic in mechanically and optically. All the title compounds exhibit ductile behavior. The charge density contour plots indicates the dominant covalent nature of the bonds in HgXN2 (X = Si, Ge and Sn). All these compounds have a high absorption coefficient and low optical reflectivity in the visible light range. Due to the favorable band gap and high absorption coefficient, these compounds could be suitable for optoelectronic or photovoltaic device applications. Moreover, the thermal expansion coefficient, thermal conductivity, melting point and fracture toughness behavior have been calculated, which also showed promise for thermal barrier coating (TBC) applications.

Application of echocardiography in transcatheter aortic valve replacement in patients with severe aortic regurgitation and correlation analysis of postprocedural complications.

Transcatheter aortic valve replacement (TAVR) is gradually becoming an alternative therapy for patients who cannot adapt to surgical treatment or have contraindications. The purpose of this study was to investigate the value of echocardiography in the evaluation of severe AR patients treated with TAVR and to analyze the correlations with postprocedural complications to improve the evaluation and screening of patients. We retrospectively analyzed clinical and echocardiographic data of 70 patients with severe AR. Periaortic valve structures were carefully measured by esophageal echocardiography (TEE) and compared with the multilayer slice computed tomography (MSCT) findings. Real-time three-dimensional esophageal echocardiography (RT-3D TEE) was monitored during the operation, and a 30-day postprocedural follow-up was performed. The relationship between postprocedural complications and patients' clinical data or periaortic valve structures was analyzed by multifactorial analysis to identify relevant predictors of complications. The TEE measurements of periaortic valve structures were in good agreement with the MSCT measurements. Among the patients who underwent successful operations, both left atrial (LA) and left ventricular (LV) diameters were reduced, and the left ventricular ejection fraction (LVEF) was improved 30 days after TAVR compared with the preprocedural period (P<.05). Permanent pacemakers were implanted in 15 patients. The presence of preprocedural right bundle branch block (RBBB) (OR: 2.93; 95% CI: 1.18-12.70; P=.01) was an independent factor for permanent pacemaker implantation after TAVR. Echocardiography plays an extremely important role in TAVR procedures. The presence of preprocedural RBBB can be an independent predictor of postprocedural pacemaker implantation.

Investigation of proton structure function F2p at HERA in light of an analytical solution to the Balitsky–Kovchegov equation

In this paper, the proton structure function F2p(x,Q2) at small-x is investigated using an analytical solution to the Balitsky–Kovchegov (BK) equation. In the context of the color dipole description of deep inelastic scattering (DIS), the structure function F2p(x,Q2) is computed by applying the analytical expression for the scattering amplitude N(k, Y) derived from the BK solution. At transverse momentum k and total rapidity Y, the scattering amplitude N(k, Y) represents the propagation of the quark-antiquark dipole in the color dipole description of DIS. Using the BK solution we extracted the integrated gluon density xg(x, Q 2) and then compared our theoretical estimation with the LHAPDF global data fits, NNPDF3.1sx and CT18. Finally, we have investigated the behavior of F2p(x,Q2) in the kinematic region of 10−5 ≤ x ≤ 10−2 and 2.5 GeV2 ≤ Q 2 ≤ 60 GeV2. Our predicted results for F2p(x,Q2) within the specified kinematic region are in good agreement with the recent high-precision data for F2p(x,Q2) from HERA (H1 Collaboration) and the LHAPDF global parametrization group NNPDF3.1sx.

Simultaneous reproduction of experimental profiles, fluxes, transport coefficients, and turbulence characteristics via nonlinear gyrokinetic profile predictions in a DIII-D ITER similar shape plasma

Experimental conditions obtained on the DIII-D tokamak in the ITER Similar Shape (ISS) have been compared extensively with nonlinear gyrokinetic simulation using the CGYRO code [Candy et al., J. Comput. Phys. 324, 73–93 (2016)] with comparisons spanning ion and electron heat fluxes, electron and impurity particle transport, and turbulent fluctuation levels and characteristics. Bayesian optimization techniques [Rodriguez-Fernandez et al., Nucl. Fusion 62(7), 076036 (2022)], combined with nonlinear gyrokinetics, have been used to obtain simultaneously Qi, Qe, and Γe flux-matched profiles that are found to be in good agreement with experimental profile measurements. Synthetic diagnostics were used to compare measured beam emission spectroscopy and correlation electron cyclotron emission turbulent fluctuations with nonlinear simulation. Although some disagreements exist, nonlinear simulations are found to be in generally good agreement with measured fluctuation levels, spectral shapes, and measured radial trends in low-k δne/ne and δTe/Te. Low (Li and C) and mid-Z (Ca) impurity transport was also compared with these flux-matched simulations. Fully stripped, low-Z impurities are well reproduced by the gyrokinetic modeling while clear disagreement exists in comparisons with mid-Z impurities. Nonlinear gyrokinetic investigation into the Z dependence of impurity transport in the ISS conditions is also performed, demonstrating clear trends of impurity diffusion with impurity Z (both D∝Z and D∝1/Z) that vary with the radial location studied. These trends are shown to result from the local dominance of ion temperature gradient or ∇n driven trapped electron mode turbulence and may contribute to the disagreement between simulation and experiment in mid-Z impurity transport. The results of this work represent one of the most complete validation studies of the gyrokinetic model performed to date and provide an example of new capabilities for predicting performance in future fusion devices.

Magnetic dynamics of strained non-collinear antiferromagnet

In this work, we theoretically study the switching and oscillation dynamics in strained non-collinear antiferromagnet (AFM) Mn3X (X = Sn, Ge, etc.). Using the perturbation theory, we identify three separable dynamic modes—one uniform and two optical modes, for which we analytically derive the oscillation frequencies and effective damping. We also establish a compact, vector equation for describing the dynamics of the uniform mode, which is in analogy to the conventional Landau–Lifshitz–Gilbert (LLG) equation for ferromagnet but captures the unique features of the cluster octuple moment. Extending our model to include spatial inhomogeneity, we are able to describe the excitations of dissipative spin wave and spin superfluidity state in the non-collinear AFM. Furthermore, we carry out numerical simulations based on coupled LLG equations to verify the analytical results, where good agreements are reached. Our treatment with the perturbative approach provides a systematic tool for studying the dynamics of non-collinear AFM and is generalizable to other magnetic systems in which the Hamiltonian can be expressed in a hierarchy of energy scales.

Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal-Organic Frameworks.

Knowledge of the atomic structure of layer-stacked two-dimensional conjugated metal-organic frameworks (2D c-MOFs) is an essential prerequisite for establishing their structure-property correlation. For this, atomic resolution imaging is often the method of choice. In this paper, we gain a better understanding of the main properties contributing to the electron beam resilience and the achievable resolution in the high-resolution TEM images of 2D c-MOFs, which include chemical composition, density, and conductivity of the c-MOF structures. As a result, sub-angstrom resolution of 0.95 Å has been achieved for the most stable 2D c-MOF of the considered structures, Cu3(BHT) (BHT = benzenehexathiol), at an accelerating voltage of 80 kV in a spherical and chromatic aberration-corrected TEM. Complex damage mechanisms induced in Cu3(BHT) by the elastic interactions with the e-beam have been explained using detailed ab initio molecular dynamics calculations. Experimental and calculated knock-on damage thresholds are in good agreement.

Medicine utilization studies in Australian individual-level dispensing data: A blinded, multi-center replicated analysis.

Medicine dispensing data require extensive preparation when used for research and decisions during this process may lead to results that do not replicate between independent studies. We conducted an experiment to examine the impact of these decisions on results of a study measuring discontinuation, intensification, and switching in a cohort of patients initiating metformin. Four Australian sites independently developed a HARmonized Protocol template to Enhance Reproducibility (HARPER) protocol and executed their analyses using the Australian Pharmaceutical Benefits Scheme 10% sample dataset. Each site calculated cohort size and demographics and measured treatment events including discontinuation, switch to another diabetes medicine, and intensification (addition of another diabetes medicine). Time to event and hazard ratios for associations between cohort characteristics and each event were also calculated. Concordance was assessed by measuring deviations from the calculated median of each value across the sites. Good agreement was found across sites for the number of initiators (median: 53 127, range: 51 848-55 273), gender (56.9% female, range: 56.8%-57.1%) and age group. Each site employed different methods for estimating days supply and used different operational definitions for the treatment events. Consequently, poor agreement was found for incidence of discontinuation (median 55%, range: 34%-67%), switching (median 3.5%, range: 1%-7%), intensification (median 8%, range: 5%-12%), time to event estimates and hazard ratios. Differences in analytical decisions when deriving exposure from dispensing data affect replicability. Detailed analytical protocols, such as HARPER, are critical for transparency of operational definitions and interpretations of key study parameters.

Investigation of Planar Antenna Performances on Commercially Available Dielectric Materials

Planar RF antennas with their conformal geometry, good RF performances and ease of construction find a wide range of applications ranging from mobile phones to RADAR and wearable electronic gadgets to medical implant devices. The selection of a suitable dielectric material is by far the most crucial step in the antenna design process to achieve the desired RF characteristics. The directivity, efficiency and bandwidth of an antenna depend on the substrate dielectric constant, loss tangent and material thickness. This paper investigates the RF performances of two planar antennas designed using two commercially available dielectric materials namely RT Duroid and FR4 with a full wave 3D EM simulation tool. The results show the superior RF characteristics of the antenna designed using RT Duroid over FR4. The antenna designed with RT Duroid substrate is fabricated and the measurement results obtained are found to be in good agreement with the simulation results.

Extraction of phenolic compounds from spent coffee ground using natural deep eutectic solvents: New modeling approach

AbstractThe extraction of bioactive compounds from food wastes or by‐products with natural deep eutectic solvents (NADES) could be an attractive alternative to traditional hydroalcoholic extraction but needs to be optimized taking advantage of modeling. This work aims to propose, develop, and discuss a new model for the extraction of phenolic compounds from spent coffee grounds (SCGs) using NADES to overcome some gaps related to the kinetic extraction models and the surface response methodology. The model presented is based on the same assumption as the kinetic model, but improving it to be able to predict phenolic extraction changing different process parameters (e.g., water content, time of extraction, temperature, etc.) using betaine: triethylene glycol (molar ratio 1:2). The model was validated on the extraction of total phenolic compounds from SCG as a function of water content of NADES ranging from 30 to 60% v/v. There was good agreement between experimental and simulated data and even, in some cases, better than with the second‐order kinetic models. In addition, the new model needs fewer parameters to be regressed concerning the specific case investigated in this work. This model and methodology can be the basis for further modeling applicable to other bioactives, and/or other NADES and feedstocks.Practical ApplicationsNatural deep eutectic solvents (NADES) can be a potential sustainable solvent for the valorization of food by‐products as they can be used to extract bioactive compounds with high added value. This extraction process needs to be optimized depending on several factors like water content in NADES solution, solids ratio, extraction time, and temperature. The model validated in this work on spent coffee ground (SCG) could be used for this purpose, improving the gaps related to the kinetic extraction models and the surface response methodology (RSM). The new model enables predicting the behavior of the process as a function of the parameters previously mentioned and reduces the number of experimental trials required compared with RSM. In particular, the new model was validated on the variation of water content in NADES solution. Certainly, this model will need to be further validated, but, once further studies are conducted, this model could be used for scale‐up calculation and design optimization of the industrial process.

Exploring the adsorption mechanisms of neurotransmitter and amino acid on Ti[formula omitted]C[formula omitted]-MXene monolayer: Insights from DFT calculations

In this study, we conducted a systematic density functional theory (DFT) investigation of the interaction between Ti3C2-MXene monolayer and biological molecules dopamine (DA) and serine (Ser) as neurotransmitter and amino acid, respectively. Our calculations show good agreement with previous literature findings for the optimized Ti3C2 monolayer. We found that DA and Ser molecules bind to the Ti3C2 surface with adsorption energies of -2.244eV and -3.960eV, respectively. The adsorption of Ser resulted in the dissociation of one H atom. Electronic density of states analyses revealed little changes in the electronic properties of the Ti3C2-MXene monolayer upon adsorption of the biomolecules. We further investigated the interaction of DA and Ser with Ti3C2 monolayers featuring surface-termination with OH functional group, and Ti-vacancy. Our calculations indicate that the adsorption energies significantly decrease in the presence of surface termination, with adsorption energies of -0.097eV and -0.330eV for DA and Ser, respectively. Adsorption energies on the Ti-vacancy surface, on the other hand, are calculated to be -3.584eV and -3.856eV for DA and Ser, respectively. Our results provide insights into the adsorption behavior of biological molecules on Ti3C2-MXene, demonstrating the potential of this material for biosensing and other biomedical applications. These findings highlight the importance of surface modifications in the development of functional materials and devices based on Ti3C2-MXene, and pave the way for future investigations into the use of 2D materials for biomedical applications.

Antiferromagnetic and nutation resonance frequencies of antiferromagnets at an arbitrary strength of the applied dc field

Nutation and precession resonances in an antiferromagnet subjected to a dc magnetic field are investigated by employing coupled linearized inertial Landau–Lifshitz–Gilbert equations describing the dynamics of magnetizations of antiferromagnet sublattices with uniaxial magnetocrystalline anisotropy. Analytical expressions for the eigenfrequencies of such an antiferromagnet are obtained for the longitudinal and transverse directions of the external dc field and for different ranges of its strength. The effect of inertia on the values of the resonant frequencies is shown for all possible states of the antiferromagnet in both the longitudinal and transverse directions of the external field. The estimated resonant frequencies are compared with those obtained from the numerical solution of the system of undamped inertial Landau–Lifshitz–Gilbert equations for closed trajectories of sublattice magnetizations. The good agreement of both independent estimations is demonstrated.

Evaporation ages: A new dating method for young star clusters

Context. The ages of young star clusters are fundamental clocks to constrain the formation and evolution of pre-main-sequence stars and their protoplanetary disks and exoplanets. However, dating methods for very young clusters often disagree, casting doubts on the accuracy of the derived ages. Aims. We propose a new method to derive the kinematic age of star clusters based on the evaporation ages of their stars. Methods. The method was validated and calibrated using hundreds of clusters identified in a supernova-driven simulation of the interstellar medium forming stars for approximately 40 Myr within a 250 pc region. Results. We demonstrate that the clusters’ evaporation-age uncertainty can be as small as about 10% for clusters with a large enough number of evaporated stars and small but with realistic observational errors. We have obtained evaporation ages for a pilot sample of ten clusters, finding a good agreement with their published isochronal ages. Conclusions. The evaporation ages will provide important constraints for modeling the pre-main-sequence evolution of low-mass stars, as well as allow for the star formation and gas-evaporation history of young clusters to be investigated. These ages can be more accurate than isochronal ages for very young clusters, for which observations and models are more uncertain.

Strong Optical Coupling of Lattice Resonances in a Top-down Fabricated Hybrid Metal-Dielectric Al/Si/Ge Metasurface.

Optical metasurfaces enable the manipulation of the light-matter interaction in ultrathin layers. Compared with their metal or dielectric counterparts, hybrid metasurfaces resulting from the combination of dielectric and metallic nanostructures can offer increased possibilities for interactions between modes present in the system. Here, we investigate the interaction between lattice resonances in a hybrid metal-dielectric metasurface obtained from a single-step nanofabrication process. Finite-difference time domain simulations show the avoided crossing of the modes appearing in the wavelength-dependent absorptance inside the Ge upon variations in a selected geometry parameter as evidence for strong optical coupling. We find good agreement between the measured and simulated absorptance and reflectance spectra. Our metasurface design can be easily incorporated into a top-down optoelectronic device fabrication process with possible applications ranging from on-chip spectroscopy to sensing.

Proving chaos for a system of coupled logistic maps: A topological approach.

In the work, we prove the presence of chaotic dynamics, for suitable values of the model parameters, for the discrete-time system, composed of two coupled logistic maps, as formulated in Yousefi et al. [Discrete Dyn. Nat. Soc. 5, 161-177 (2000)], which describes two interdependent economies, characterized by two competitive markets each, with a demand link between them. In particular, we rely on the SAP (Stretching Along the Paths) method, based on a stretching relation for maps defined on sets homeomorphic to the unit square and expanding the paths along one direction. Such technique is topological in nature and allows to establish the existence of a semiconjugacy between the considered dynamical system and the Bernoulli shift, so that the main features related to the chaos of the latter (e.g., the positivity of the topological entropy) are transmitted to the former. In more detail, we apply the SAP method both to the first and to the second iterate of the map associated with our system, and we show how dealing with the second iterate, although being more demanding in terms of computations, allows for a larger freedom in the sign and in the variation range of the linking parameters for which chaos emerges. Moreover, the latter choice guarantees a good agreement with the numerical simulations, which highlight the presence of a chaotic attractor under the conditions derived for the applicability of the SAP technique to the second iterate of the map.

Neurocognitive Errors and Noncontact Anterior Cruciate Ligament Injuries in Professional Male Soccer Players.

Evidence is emerging that core neurocognitive functions such as working memory and inhibitory control (ie, motor-response and attentional inhibition) are linked to the anterior cruciate ligament (ACL) injury risk. Research has been conducted in laboratory settings, but the contribution of neurocognition to actual ACL injuries under real-world conditions is unknown. To describe the possible neurocognitive errors involved in noncontact ACL injury mechanisms. Case series. Soccer matches. A total of 47 professional male soccer players. Three independent reviewers evaluated 47 videos of players sustaining noncontact ACL injuries. Neurocognitive errors in inhibitory control were operationalized as follows: (1) motor-response inhibition was scored when a player demonstrated poor decision-making and approached the opponent with high speed that reduced the ability to stop or change the intended action and (2) an attentional error was scored when a player shifted his selective attention away from the relevant task to irrelevant stimuli. Of 47 noncontact ACL injuries, 26 (55%) were related to a pressing-type injury, 19 (73%) of which involved a deceiving action made by the opponent, suggesting poor inhibitory control of the defender. Of the remaining 21 noncontact ACL injuries (45%), 16 (76%) could be attributed to attentional errors. Agreement among the 3 raters was very good for all items except poor decision-making, which showed fair to good agreement (Fleiss κ = 0.71). Interrater reliability was excellent (intraclass correlation coefficient = 0.99-1.00). Errors in motor-response inhibitory control and attentional inhibition were common during noncontact ACL injury events in professional male soccer players. The interrater agreement in detecting neurocognitive errors in general was very good.

Stability of low-pressure turbine boundary layers under variable Reynolds number and pressure gradient

The free-stream turbulence induced transition occurring under typical low-pressure turbine flow conditions is investigated by comparing linear stability theory with wind tunnel measurements acquired over a flat plate subjected to high turbulence intensity. The analysis was carried out, accounting for three different Reynolds numbers and four different adverse pressure gradients. First, a non-similarity-based boundary layer (BL) solver was used to compute base flows and validated against pressure taps and particle image velocimetry (PIV) measurements. Successively, the optimal disturbances and their spatial transient growth were calculated by coupling classical linear stability theory and a direct-adjoint optimization procedure on all flow conditions considered. Linear stability results were compared with experimental particle image velocimetry measurements on both wall-normal and wall-parallel planes. Finally, the sensitivity of the disturbance spatial transient growth to the spanwise wavenumber of perturbations, the receptivity position, and the location where disturbance energy is maximized were investigated via the built numerical model. Overall, the optimal perturbations computed by linear stability theory show good agreement with the streaky structures surveyed in experiments. Interestingly, the energy growth of disturbances was found to be maximum for all the flow conditions examined, when perturbations entered the boundary layer close to the position where minimum pressure occurs.

Study of energy loss, range, and stopping time for proton in germanium and copper materials

Abstract In this study, the energy loss, range, and stopping time were calculated using the Bethe theory for protons in germanium and copper materials over an energy range of 0.01–1,000 MeV. The mathematical equations were programmed and implemented using MATLAB2013 to obtain the results for the relative mass stopping power and range, illustrated in tables and graphs. The computed results from the Bethe and Ziegler equations were compared with the experimental results from Pstar. The results showed a difference between the experimental and theoretical results at the beginning of the range used in the Bethe equation because it is a quantized equation that is not suitable for low energies. Hence, a correction term was proposed for the Bethe equation to correct the results at low energies, which produced negative values. On the other hand, the Ziegler equation showed good agreement along the range used as it is a semi-empirical equation. The range and stopping time of the incident particle increased with increasing incident particle energy in the mentioned materials.

Memory-induced weak dissipation in fractional-time-derivative quantum Lindblad-based model

Modeling the interaction between a quantum system and its environment is crucial for practical quantum technologies. The Lindblad master equation is the simplest equation to understand this interaction. In this paper, we have extended the traditional Lindblad equation by fractionalizing its time derivative to account for the memory-induced dissipation. Using this approach, we show weak dissipation of selected quantum systems can be reproduced by this proposed time-fractional Lindblad equation without introducing any specific dissipation terms in the model. By varying the order of the time-fractional Lindblad equation without dissipation terms, we can reproduce the results with good agreements to three tested cases: (a) dissipative Rabi oscillation, (b) dissipative Ising model, and (c) collapse and revival in the Jaynes–Cumming model. We believe this proposed time-fractional Lindblad equation may be a useful modeling tool to characterize weakly dissipative quantum systems in practical quantum technologies, especially if the complex dissipation mechanism is not completely known from the traditional approaches.

A multiscale finite element analysis model for predicting the effect of micro-aeration on the fragmentation of chocolate during the first bite

The emerging need to reduce the calorific value of foods, while simultaneously improving the consumer perception drives the quest for developing new food structures that satisfy both criteria. Aiming to shed light on the influence that micro-aeration has on the breakdown of chocolate during the early stages of the oral processing, this paper summarises the development of multi scale, in silico Finite Element (FE) models for the first bite. A micro-mechanical analysis was first employed to predict the impact on the mechanical properties of chocolate at two microaeration levels, i.e. f=10vol% and f=15vol%. The estimated elastic, plastic and fracture properties from the micromechanical model were subsequently fed into a macroscopic simulation of the first bite. Both micromechanical and the macromechanical models for the 10vol% and 15vol% porosity chocolate are compared to experimental data for validation purposes. The micromechanical models are compared to data from literature on mechanical testing of the same two chocolate materials whereas the first bite macromechanical model was compared to in vitro experimental data obtained in this study using a 3D printed molar teeth test rig mounted to a mechanical tester. Finally, the particle size distribution of the fragmented chocolate during the first bite was estimated from the in silico model and compared to in vivo literature data on the same chocolate materials and in vitro experimental data from this work. All comparisons between the in silico models and the in vitro/in vivo data led to good agreement. Our modelling methodology provides a cost-efficient tool for the investigation of new food structures that reduce the calorific value while enhancing the taste perception.