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Several cellular automata (CA) models have been developed to simulate self-organization of multiple levels of structures. However, they do not obey microscopic reversibility and conservation laws. In this paper, we describe the construction…
Credibility building activities in computational research include verification and validation, reproducibility and replication, and uncertainty quantification. Though orthogonal to each other, they are related. This paper presents…
We report canonical and grand-canonical lattice Monte Carlo simulations of the self-assembly of addressable structures comprising hundreds of distinct component types. The nucleation behaviour, in the form of free-energy barriers to…
Recent work has proposed a promising approach to improving scalability of program synthesis by allowing the user to supply a syntactic template that constrains the space of potential programs. Unfortunately, creating templates often…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
In recent experiments [T. Basta et al., Proc. Natl. Acad. Sci. U.S.A. 111, 670 (2014)] lipids and membrane proteins were observed to self-assemble into membrane protein polyhedral nanoparticles (MPPNs) with a well-defined polyhedral protein…
Intelligent materials that self-sense and self-regulate are an emerging frontier in sustainable technology. Here we introduce Cu(Au)/C nanocomposite films that act as bioinspired self-adjusting lubricants. In these films, frictional heating…
Feedback from supernovae (SNe) is an essential mechanism that self-regulates the growth of galaxies, and a better model of SN feedback is still needed in galaxy formation simulations. In the first part of this paper, using an Eulerian…
A survey of some results in the modern microscopic theory of properties of nuclear reactions with gamma-rays is given. First of all, we discuss the impact of phonon coupling (PC) on the photon strength function (PSF) because it represents…
We investigate dynamics of a kinetic model of inhibitory autoregulation as exemplified when a protein inhibits its own production by interfering with its messenger RNA, known in molecular biology as translational autoregulation. We first…
Self-assembly is a fundamental concept in biology and of significant interest to nanotechnology. Significant progress has been made in characterizing and controlling the properties of the resulting structures, both experimentally and…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
Natural hyperbolic materials offer a powerful platform for light-matter interactions by supporting highly anisotropic electromagnetic modes without the need for artificial patterning. In this work, we experimentally demonstrate that the…
A model is presented to describe the nucleotide and repeat addition processivity by the telomerase. In the model, the processive nucleotide addition is implemented on the basis of two requirements: One is that stem IV loop stimulates the…
We propose the concept of autonomous self-damaging in "smart" composite materials, controlled by activation of added nanosize "damaging" capsules. Percolation-type modeling approach earlier applied to the related concept of self-healing…
The fabrication of synthetic self-propelled particles and the experimental investigations of their dynamics have stimulated interest in self-generated phoretic effects that propel nano- and micron-scale objects. Theoretical modeling of…
A constitutive model is developed to predict the viscoelastic response of polyimide resins that are used in high temperature applications. This model is based on a thermodynamic framework that uses the notion that the `natural…
Active particles locally transduce energy into motion, leading to unusual and emergent behaviors. However, current synthetic particles lack sensing and adaptation mechanisms. Here, we demonstrate a novel regulation pathway, through the…
This is the first report on the critical nature of nanolattice formability of different particle size (~4-10nm) of monodispersed nickel nanoparticles. They exhibit strikingly hexagonal close-packed (hcp) nanolattices without extra forces,…
We introduce Neural Particle Automata (NPA), a Lagrangian generalization of Neural Cellular Automata (NCA) from static lattices to dynamic particle systems. Unlike classical Eulerian NCA where cells are pinned to pixels or voxels, NPA model…