Related papers: A Physically-informed Graph-based Order Parameter …
We identify problems with the standard complex order parameter formalism for smectic-A (SmA) liquid crystals, and discuss possible alternative descriptions of smectic order. In particular, we suggest an approach based on the real smectic…
Dynamic graph algorithms have seen significant theoretical advancements, but practical evaluations often lag behind. This work bridges the gap between theory and practice by engineering and empirically evaluating recently developed…
Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…
The definition of order indices for density matrices is extended to finite systems. This makes it possible to characterize the level of ordering in such finite systems as macromolecules, nanoclusters, quantum dots, or trapped atoms. The…
The bond orientational order parameters originally introduced by Steinhardt \emph{et. al.} [Phys. Rev. B \textbf{28}, 784 (1983)] are a common tool for local structure characterization in soft matter studies. Recently, Mickel \emph{et. al.}…
The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor…
This study presents a fractional-order continuum mechanics approach that allows combining selected characteristics of nonlocal elasticity, typical of classical integral and gradient formulations, under a single frame-invariant framework.…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
Quasicrystals are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to their lack of translational periodicity, information on…
Reticular materials, including metal-organic frameworks and covalent organic frameworks, combine relative ease of synthesis and an impressive range of applications in various fields, from gas storage to biomedicine. Diverse properties arise…
This paper presents an algorithm to geometrically characterize inertial parameter identifiability for an articulated robot. The geometric approach tests identifiability across the infinite space of configurations using only a finite set of…
The liquidus temperature is an important parameter in understanding the crystalline behavior of materials and in the operation of blast furnaces. Its modeling can be carried out by linear and nonlinear methods through data, considering the…
The formation of bulk metallic glass requires the constituent elements to have a negative heat of mixing but has no restrictions on its magnitude. An understanding of this issue is lacking due to the absence of a valid method for describing…
We determine the optimum topology of quasi-one dimensional nonlinear optical structures using generalized quantum graph models. Quantum graphs are relational graphs endowed with a metric and a multiparticle Hamiltonian acting on the edges,…
Crystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order parameters (OPs) that describe bond…
Graph neural networks have recently become a standard method for analysing chemical compounds. In the field of molecular property prediction, the emphasis is now put on designing new model architectures, and the importance of atom…
We introduce the concept of {\it self-referential order} which provides a way to quantify structural organization in non crystalline materials. The key idea consists in the observation that, in a disordered system, where there is no ideal,…
The structure-property hypothesis says that the properties of all materials are determined by an underlying crystal structure. The main obstacle was the ambiguity of conventional crystal representations based on incomplete or discontinuous…
We formalize a new paradigm for optimality of algorithms, that generalizes worst-case optimality based only on input-size to problem-dependent parameters including implicit ones. We re-visit some existing sorting algorithms from this…