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On machine learnability of local contributions to interatomic potentials from density functional theory calculations.
Sci Rep
December 2024
Department of Physics, Shahid Beheshti University, Tehran, 1983969411, Iran.
Machine learning interatomic potentials, as a modern generation of classical force fields, take atomic environments as input and predict the corresponding atomic energies and forces. We challenge the commonly accepted assumption that the contribution of an atom can be learned from the short-range local environment of that atom. We employ density functional theory calculations to quantify the decay of the induced electron density and electrostatic potential in response to local perturbations throughout insulating, semiconducting and metallic samples of different dimensionalities.
View Article and Find Full Text PDFA closed-box kernel function for numerical simulation of transient heat conduction.
Sci Rep
December 2024
College of Electrical and Information Engineering, Quzhou University, Quzhou, 324000, China.
A new kernel function, termed the closed-box kernel function, has been developed to address numerical simulation of transient heat conduction in the same medium. Firstly, this method is versatile and not limited to specific industrial scenarios or designated materials. Secondly, the method solves the spatial temperature at each time point only once, eliminating the need for multiple iterations.
View Article and Find Full Text PDFSmoking-associated electrocardiographic abnormalities predict cardiovascular mortality.
Sci Rep
December 2024
Department of Physiology, School of Medicine, University of Louisville, Louisville, KY, USA.
Background -Smoking is associated with arrhythmia and sudden cardiac death, but the biological mechanisms remain unclear. In electrocardiogram (ECG) recordings abnormal durations of ventricular repolarization (QT interval), atrial depolarization (P wave), and atrioventricular depolarization (PR interval and segment), predict cardiac arrhythmia and mortality. Previous analyses of the National Health and Nutrition Examination Survey (NHANES) database for associations between smoking and ECG abnormalities were incomplete.
View Article and Find Full Text PDFCorrection method of Mohr-Coulomb strength criterion for rock based on freeze-thaw and residual effects.
Sci Rep
December 2024
Department of Mechanics, Xi'an University of Science and Technology, Xi'an, 710054, China.
Under confining pressure, rocks transition from brittle failure to plastic failure, and residual strength exists after complete failure. However, in the process of establishing rock damage constitutive models, the strength criteria used usually do not consider residual stress. In cold region engineering, the freeze-thaw effect caused by temperature changes should be considered in the constitutive model, and strength criteria should also be introduced.
View Article and Find Full Text PDFThe seepage model for CO in Shale considering dynamic slippage, effective stress and gas adsorption.
Sci Rep
December 2024
School of Mechanics and Engineering, Liaoning Technical University, Fuxin, 123000, Liaoning, China.
This paper first conducted a shale injection CO seepage experiment based on an improved single-vessel pressure pulse attenuation method. The experimental results reveal that the evolution pattern of shale permeability with respect to pore pressure can be divided into before and after phase change. The overall trend is that it first decreases and then increases, which is not a simple exponential form.
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