相关论文: Associative bond swaps in molecular dynamics
Predicting the rheological behavior of associative polymers bridging colloidal particles into transient networks is fundamentally challenging because the coupled spatiotemporal scales prevent efficient molecular-fidelity modeling. We…
We introduce "bond-counting" potentials, which provide an elementary description of covalent bonding. These simplistic potentials are intended for studies of the mechanisms behind a variety of phase transitions in elemental melts, including…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…
An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out through the study of solid-liquid interactions in classical…
We formulate the three-body problem in one dimension in terms of the (Faddeev-type) integral equation approach. As an application, we develop a spinless, one-dimensional (1-D) model that mimics three-nucleon dynamics in one dimension. Using…
Active matter systems typically exhibit a trade-off between structural robustness and dynamical freedom, limiting independent control over structure and motion. Here, we show that encoding interactions in a shared field overcomes this…
Active solids consume energy to allow for actuation, shape change, and wave propagation not possible in equilibrium. Whereas active interfaces have been realized across many experimental systems, control of three-dimensional (3D) bulk…
We explore the zero-temperature behavior of an assembly of bosons interacting through a zero-range, attractive potential. Because the two-body interaction admits a bound state, the many-body model is best described by a Hamiltonian that…
We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with…
We present a mathematically rigorous method suitable for solving three-body bound state and scattering problems when the inter-particle interaction is of a hard-core nature. The proposed method is a variant of the Boundary Condition Model…
The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated…
We introduce a novel coupled-channels method for elastic three-body scattering in systems of identical bosonic alkali-metal atoms. The approach relies on the numerically exact two-body off-the-energy-shell transition matrix, constructed…
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The non-matching properties of…
A recent surge of research in many-body quantum entanglement has uncovered intriguing properties of quantum many-body systems. A prime example is the modular commutator, which can extract a topological invariant from a single wave function.…
Similar to the notion of h-adaptivity, where the discretization resolution is adaptively changed, I propose the notion of model adaptivity, where the underlying model (the governing equations) is adaptively changed in space and time.…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
Cell migration is frequently modelled using on-lattice agent-based models (ABMs) that employ the excluded volume interaction. However, cells are also capable of exhibiting more complex cell-cell interactions, such as adhesion, repulsion,…
Detailed thermodynamic analysis of complex systems with multiple stable configurational states allows for insight into the cooperativity of each individual transition. In this work we derive a heat capacity decomposition comprising…
Active muscles are crucial for maintaining postural stability when seated in a moving vehicle. Advanced active 3D non-linear full body models have been developed for impact and comfort simulation, including large numbers of individual…
Plasma-surface interactions during AlN thin film sputter deposition could be studied by means of reactive molecular dynamics (RMD) methods. This requires an interaction potential that describes all species as well as wall interactions…