相关论文: Quantifying hierarchical mixture quality in polyme…
Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…
Co-assembly of inorganic nanoparticles (NPs) and nanostructured polymer matrix represents an intricate interplay of enthalpic or entropic forces. Particle size largely affects the phase behavior of the nanocomposite. Theoretical studies…
Mixture models whose components have skewed hypercube contours are developed via a generalization of the multivariate shifted asymmetric Laplace density. Specifically, we develop mixtures of multiple scaled shifted asymmetric Laplace…
Hierarchies allow feature sharing between objects at multiple levels of representation, can code exponential variability in a very compact way and enable fast inference. This makes them potentially suitable for learning and recognizing a…
Multi-technique high resolution X-ray mapping enhanced by the recent advent of 4th generation synchrotron facilities can produce colossal datasets, challenging traditional analysis methods. Such difficulty is clearly materialized when…
We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of…
The description of complex configuration is a difficult issue. We present a powerful technique for cluster identification and characterization. The scheme is designed to treat with and analyze the experimental and/or simulation data from…
Traditionally, graph quality metrics focus on readability, but recent studies show the need for metrics which are more specific to the discovery of patterns in graphs. Cluster analysis is a popular task within graph analysis, yet there is…
We present a multilevel Monte Carlo simulation method for analysing multi-scale physical systems via a hierarchy of coarse-grained representations, to obtain numerically-exact results, at the most detailed level. We apply the method to a…
Structure identification in cosmological simulations plays an important role in analysing simulation outputs. The definition of these structures directly impacts the inferred properties derived from these simulations. This paper proposes a…
Heterogeneous materials exhibit anisotropy which is influenced by factors such as individual phase properties and microstructural configuration that form crucial descriptors of heterogeneity. A review of anisotropy indices proposed in the…
Many geologic materials have a composite structure, in which macroscopic mechanical behavior is determined by the properties, shape, and heterogeneous distribution of individual constituents. In particular, sedimentary rocks commonly…
This survey note describes a brief systemic view to approaches for evaluation of hierarchical composite (modular) systems. The list of considered issues involves the following: (i) basic assessment scales (quantitative scale, ordinal scale,…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
We propose a multiscale approach for an elliptic multiscale setting with general unstructured diffusion coefficients that is able to achieve high-order convergence rates with respect to the mesh parameter and the polynomial degree. The…
We investigate the problem of multiplex graph embedding, that is, graphs in which nodes interact through multiple types of relations (dimensions). In recent years, several methods have been developed to address this problem. However, the…
Computational modelling of diffusion in heterogeneous media is prohibitively expensive for problems with fine-scale heterogeneities. A common strategy for resolving this issue is to decompose the domain into a number of non-overlapping…
We present mathematical models based on persistent homology for analyzing force distributions in particulate systems. We define three distinct chain complexes: digital, position, and interaction, motivated by different capabilities of…
Materials with nanoscale phase separation are considered. These materials are formed by a mixture of several phases, so that inside one phase there exist nanosize inclusions of other phases, with random shapes and random spatial locations.…
Polymer blends offer an exciting material for various potential applications due to their tunable properties by varying constituting components and their relative composition. Our simulation results unravel an intrinsic relationship between…