Related papers: PACSim: A Flexible Simulation Framework for Polyme…
Molecular dynamics simulation is used to model the self-assembly of polyhedral shells containing 180 trapezoidal particles that correspond to the T=3 virus capsid. Three kinds of particle, differing only slightly in shape, are used to…
We report on the formation of colloidal complexes resulting from the electrostatic self-assembly of polyelectrolyte-neutral block copolymers and oppositely charged surfactants. The copolymers investigated are asymmetric and characterized by…
We use numerical simulations to show how noninteracting hard particles binding to a deformable elastic shell may self-assemble into a variety of linear patterns. This is a result of the nontrivial elastic response to deformations of shells.…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
A major goal in nanoscience and nanotechnology is the self-assembly of any desired complex structure with a system of particles interacting through simple potentials. To achieve this objective, intense experimental and theoretical efforts…
Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space…
Computer simulations have long been key to understanding and designing phase-change materials (PCMs) for memory technologies. Machine learning is now increasingly being used to accelerate the modelling of PCMs, and yet it remains…
The recently developed two-stage growth model of synthesis of monodispersed polycrystalline colloidal particles is utilized and improved to explain growth of uniform cadmium sulfide spheres. The model accounts for the coupled processes of…
We describe a computational model for studying the complexity of self-assembled structures with active molecular components. Our model captures notions of growth and movement ubiquitous in biological systems. The model is inspired by…
Curved structures in soft matter and biological systems commonly emerge as a result of self-assembly processes where building blocks aggregate in a controlled manner, giving rise to specific system structure and properties. Learning how to…
We prove that by successively combining subassemblies, we can achieve sublinear construction times for "staged" assembly of micro-scale objects from a large number of tiny particles, for vast classes of shapes; this is a significant advance…
In this paper we show that our Machine Learning (ML) approach, CoMLSim (Composable Machine Learning Simulator), can simulate PDEs on highly-resolved grids with higher accuracy and generalization to out-of-distribution source terms and…
We report numerical investigations of a three-dimensional model of diffusive growth of fine particles, the internal structure of which corresponds to different crystal lattices. A growing cluster (particle) is immersed in, and exchanges…
Self-assembly of colloidal particles due to elastic interactions in nematic liquid crystals promises tunable composite materials and can be guided by exploiting surface functionalization, geometric shape and topology, though these means of…
Colloidal molecules are ideal model systems for mimicking real molecules and can serve as versatile building blocks for the bottom-up self-assembly of flexible and smart materials. While most colloidal molecules are rigid objects, the…
We study the self-assembly behaviour of patchy particles with `protein-like' interactions that can be considered as a minimal model for the assembly of viral capsids and other shell-like protein complexes. We thoroughly explore the…
The fracture simulation of random particle reinforced composite structures remains a challenge. Current techniques either assumed a homogeneous model, ignoring the microstructure characteristics of composite structures, or considered a…
Polymer-grafted nanoparticles are versatile building blocks that self-assemble into a rich diversity of mesostructures. Coarse-grained molecular simulations have commonly accompanied experiments by resolving structure formation pathways and…
Particle-based shape modeling (PSM) is a popular approach to automatically quantify shape variability in populations of anatomies. The PSM family of methods employs optimization to automatically populate a dense set of corresponding…