Related papers: ReactCA: A Cellular Automaton for Predicting Phase…
We investigate the three-phase coexistence line of ethane (C$_2$H$_6$) hydrate through molecular dynamics simulations using the direct coexistence approach. In this framework, C$_2$H$_6$ sI hydrate, aqueous, and pure guest phases are…
Arguably the most ubiquitous construction material in modern civilization, concrete is enabling the development of megacities around the globe together with increasing living standards in developing nations. However, it can be argued that…
Simulation of surface processes is a key part of computational chemistry that offers atomic-scale insights into mechanisms of heterogeneous catalysis, diffusion dynamics, as well as quantum tunneling phenomena. The most common theoretical…
A cellular automaton is a parallel synchronous computing model, which consists in a juxtaposition of finite automata whose state evolves according to that of their neighbors. It induces a dynamical system on the set of configurations, i.e.…
Cellular automata (CA) provide a minimal formalism for investigating how simple local interactions generate rich spatiotemporal behavior in domains as diverse as traffic flow, ecology, tissue morphogenesis and crystal growth. However,…
Neural Cellular Automata (NCAs) are a promising new approach to model self-organizing processes, with potential applications in life science. However, their deterministic nature limits their ability to capture the stochasticity of…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
The Random Phase Approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are…
Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…
Simulation is a central tool for scalable robot learning, but its effectiveness depends on the quality of object assets. While modern 3D datasets provide rich geometric and kinematic representations, they typically lack the physical…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
Semiclassical instanton theory is a form of quantum transition-state theory which can be applied to computing thermal reaction rates for complex molecular systems including quantum tunneling effects. There have been a number of attempts to…
The dendrite growth in casting and additive manufacturing is rather important and related to the formation of some defects. However, quantitatively simulating the growth of dendrites with arbitrary crystallographic orientations in…
We study the evolution of prior columnar $\beta$ phase, interface $L$ phase, and $\alpha$ phase during directional solidification of a Ti-6Al-4V melt pool. Finite element simulations estimate the solidification temperature and velocity…
Computing the configuration of any one-dimensional cellular automaton at generation $n$ can be accelerated by constructing and running a composite rule with a radius proportional to $\log n$. The new automaton is the original one, but with…
Predicting the degradation processes of molecules over long timescales is a key aspect of industrial materials design. However, it is made computationally challenging by the need to construct large networks of chemical reactions that are…
We present a method to construct semi-numerical ``simulations'', which can efficiently generate realizations of halo distributions and ionization maps at high redshifts. Our procedure combines an excursion-set approach with first-order…
We introduce a robotic assembly system that streamlines the design-to-make workflow for going from a CAD model of a product assembly to a fully programmed and adaptive assembly process. Our system captures (in the CAD tool) the intent of…
We propose a method to directly couple molecular dynamics, finite element method and particle-in-cell techniques to simulate metal surface response to high electric fields. We use this method to simulate the evolution of a field emitting…
Cellular Automata (CA) theory is a discrete model that represents the state of each of its cells from a finite set of possible values which evolve in time according to a pre-defined set of transition rules. CA have been applied to a number…