相关论文: Molecular Dynamic Characteristic Temperatures for …
Properties of candidate stars, forming out of molecular clouds, depend on the ambient conditions of the parent cloud. We present a series of 2D and 3D simulations of fragmentation of molecular clouds in starburst regions as well as clouds…
The icosahedral-like polyhedral fraction (ICO-like fraction) has been studied as a criterion for predicting the glass-forming ability of bulk ternary metallic glasses, Al90Sm8X2 (X = Al (binary), Cu, Ag, Au), using ab initio molecular…
Due to their unique optical and electronic functionalities, chalcogenide glasses are materials of choice for numerous microelectronic and photonic devices. However, to extend the range of compositions and applications, profound knowledge…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
This study presents a geometric deep learning framework for predicting cold spray particle impact responses using finite element simulation data. A parametric dataset was generated through automated Abaqus simulations spanning a systematic…
Glass-forming liquids exhibit slow dynamics below their melting temperatures, maintaining an amorphous structure reminiscent of normal liquids. Distinguishing microscopic structures in the supercooled and high-temperature regimes remains a…
Accurate and efficient temperature prediction is critical for optimizing the preheating process of PET preforms in industrial microwave systems prior to blow molding. We propose a novel deep learning framework for generalized temperature…
The research focuses on determining the metallicity ([Fe/H]) predicted in the solar twin stars by using various regression modeling techniques which are, Random Forest, Linear Regression, Decision Tree, Support Vector, and Gradient…
In this work, the single-component Cu metallic glass was fabricated by the physical vapor deposition on the Zr (0001) crystal substrate at 100 K using the classical molecular dynamic simulation. The same deposition process was performed on…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…
Variation in the local thermal history during the laser powder bed fusion (LPBF) process in additive manufacturing (AM) can cause microporosity defects. in-situ sensing has been proposed to monitor the AM process to minimize defects, but…
When the cooling rate $v$ is smaller than a certain material-dependent threshold, the glass transition temperature $T_g$ becomes to a certain degree the "material parameter" being nearly independent on the cooling rate. The common method to…
A combination of systematic density functional theory (DFT) calculations and machine learning techniques has a wide range of potential applications. This study presents an application of the combination of systematic DFT calculations and…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…
In glass bottle manufacturing, precise control of forming machines is critical for ensuring quality and minimizing defects. This study presents a deep learning-based control algorithm designed to optimize the forming process in real…
It is well established that physical aging of amorphous solids is governed by a marked change in dynamical properties as the material becomes older. Conversely, structural properties such as the radial distribution function exhibit only a…
The thermal conductivity of some orientational glasses of protonated C2H5OH and deuterated C2D5OD ethanol, cyclic substances (cyclohexanol C6H11OH, cyanocyclohexane C6H11CN, cyclohexene C6H10), and freon 112 (CFCl2)2 have been analyzed in…
Chalcogenide glasses possess several outstanding properties that enable several ground breaking applications, such as optical discs, infrared cameras, and thermal imaging systems. Despite the ubiquitous usage of these glasses, the…