相关论文: Quantifying hierarchical mixture quality in polyme…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
Data analysis and data mining are concerned with unsupervised pattern finding and structure determination in data sets. "Structure" can be understood as symmetry and a range of symmetries are expressed by hierarchy. Such symmetries directly…
Polymer materials have the characteristic feature that they are multiscale systems by definition. Already the description of a single molecules involves a multitude of different scales, and cooperative processes in polymer assemblies are…
Field-theoretical method is efficient in predicting the assembling structures of polymeric systems. However, for the polymer/nanoparticle mixture, the continuous density description is not suitable to capture the realistic assembly of…
While the majority of approaches to the characterization of complex networks has relied on measurements considering only the immediate neighborhood of each network node, valuable information about the network topological properties can be…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
Polymer bottlebrushes provide intriguing features being relevant both in nature and in synthetic systems. While their presence in the articular cartilage optimizes synovial joint lubrication, bottlebrushes offer pathways for fascinating…
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptions at various granularities to investigate local and global…
A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains…
Polymer quantization is a non-standard approach to quantizing a classical system inspired by background independent approaches to quantum gravity such as loop quantum gravity. When applied to field theory it introduces a characteristic…
Predicting the thermodynamic properties of mixtures is crucial for process design and optimization in chemical engineering. Machine learning (ML) methods are gaining increasing attention in this field, but experimental data for training are…
In this paper, we consider feature screening for ultrahigh dimensional clustering analyses. Based on the observation that the marginal distribution of any given feature is a mixture of its conditional distributions in different clusters, we…
This paper provides a mixture modeling framework using the bivariate generalized exponential distribution. We study different properties of this mixture distribution. Hierarchical EM algorithm is developed for finding the estimates of the…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
Nanostructured surfaces usually exhibit complicated morphologies that cannot be described in terms of Euclidean geometry. Simultaneously, they do not constitute fully random noise fields to be characterized by simple stochastics and…
We introduce structural heterogeneity, a new topological characteristic for semi-ordered materials that captures their degree of organisation at a mesoscopic level and tracks their time-evolution, ultimately detecting the order-disorder…
We combine standard persistent homology with image persistent homology to define a novel way of characterizing shapes and interactions between them. In particular, we introduce: (1) a mixup barcode, which captures geometric-topological…
In this paper an asymptotic homogenization method for the analysis of composite materials with periodic microstructure in presence of thermodiffusion is described. Appropriate down-scaling relations correlating the microscopic fields to the…
Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…
Microheterogeneity, as a fundamental natural property, is widely presented in a range of microscopic systems such as polymer systems, biomacromolecular systems, and nanosystems, however, the construction of molecular systems of this form…