We devise fast and provably accurate algorithms to transform between an N × N × N Cartesian voxel representation of a three-dimensional function and its expansion into the ball harmonics, that is, the eigenb...
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Let R be a unitary operator whose spectrum is the circle. We show that the set of unitaries U which essentially commute with R (i.e., [U, R] ≡ UR − RU is compact) is path-connected. Moreover, we also calculate the se...
The amygdala responds to a large variety of socially and emotionally salient environmental and interoceptive stimuli. The context in which these stimuli occur determines their social and emotional significance. In can...
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Let be a collineation of PG (2, q3) of order 3 which fixes a plane of order q pointwise. The points of PG (2, q3) can be partitioned into three types with respect to orbits of : fixed points;points P with P, P, P2 dis...
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We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained o...
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We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional theory data with modern machine learning techniques. Our simulations demonstrate that the transition has a strong order-disorder character, in agreement with diffraction experiments, and provide fresh insight into the approach to equilibrium across the phase transition. We find that the emergence and disappearance of the macroscopic polarization is driven by dipolar switching at the nanometer scale. We also computed the infrared optical absorption spectra in both the ferroelectric and the paraelectric phases, finding good agreement with the experimental Raman frequencies. Often, the almost ideal displacive character of the soft mode detected by Raman scattering in the paraelectric phase has been contrasted with the order-disorder character of the transition suggested by diffraction experiments. We settle this issue by showing that the soft mode coexists with a strong Debye relaxation associated with thermal disordering of the dipoles. The Debye relaxation feature is centered at zero frequency and appears near the transition temperature in both the ferroelectric and the paraelectric phases.
We use experiments and theory to elucidate the size effect in capillary breakup rheometry, where pre-stretching in the visco-capillary stage causes the apparent relaxation time to be consistently smaller than the actu...
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Machine learning of microstructure–property relationships from data is an emerging approach in computational materials science. Most existing machine learning efforts focus on the development of task-specific models ...
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This article considers fluid structure interaction describing the motion of a fluid contained in a porous medium. The fluid is modelled by Navier-Stokes equations and the coupling between fluid and the porous medium i...
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The implementation of titanium dioxide (TiO2) as a photocatalyst material in hydrogen (H2) evolution reaction (HER) has embarked renewed interest in the past decade. Rapid electron-hole pairs recombination and wide ba...
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With the rise of artificial intelligence, many people nowadays use artificial intelligence to help solve some problems in life, and the medical field is also with the rise of artificial intelligence, many people are s...
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