相关论文: Associative bond swaps in molecular dynamics
We study the dynamics of phase transitions in the one dimensional Bose-Hubbard model. To drive the system from Mott insulator to superfluid phase, we change the tunneling frequency at a finite rate. We investigate the build up of…
Sensitivity analysis of multibody systems computes the derivatives of general cost functions that depend on the system solution with respect to parameters or initial conditions. This work develops adjoint sensitivity analysis for hybrid…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
Experiments on supported lipid bilayers featuring liquid ordered/disordered domains have shown that the spatial arrangement of the lipid domains and their chemical composition are strongly affected by the curvature of the substrate.…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Accurately modeling contact behaviors for real-world, near-rigid materials remains a grand challenge for existing rigid-body physics simulators. This paper introduces a data-augmented contact model that incorporates analytical solutions…
The dynamical properties of entangled polymers originate from the dynamic constraints due to the uncrossability between polymer chains. We propose a highly coarse-grained simulation model with transient bonds for such dynamically…
Multi-body interactions can reveal higher-order dynamical effects that are not captured by traditional two-body network models. In this work, we derive and analyse models for consensus dynamics on hypergraphs, where nodes interact in groups…
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…
It is well-known that inverse dynamics models can improve tracking performance in robot control. These models need to precisely capture the robot dynamics, which consist of well-understood components, e.g., rigid body dynamics, and effects…
Vitrimers are a special class of polymers that undergo dynamic cross-linking under thermal stimuli. Their ability to exchange covalent bonds can be harnessed to mitigate damage in a composite or to achieve recyclable aerospace composites.…
We study three-body recombination in two dimensions for systems interacting via short-range two-body interactions in the regime of large scattering lengths. Using the adiabatic hyperspherical representation, we derive semi-analytical…
Heliospheric plasmas require multi-scale and multi-physics considerations. On one hand, MHD codes are widely used for global simulations of the solar-terrestrial environments, but do not provide the most elaborate physical description of…
We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…
Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy…
We show that polar molecules driven by microwave fields give naturally rise to strong three-body interactions, while the two-particle interaction can be independently controlled and even switched off. The derivation of these effective…
The prediction of the three-dimensional structures of the native state of proteins from the sequences of their amino acids is one of the most important challenges in molecular biology. An essential ingredient to solve this problem within…
The three-body recombination coefficient of a trapped ultracold atomic system, together with the corresponding two-body scattering length $a$, allow us to predict the energy $E_3$ of the shallow trimer bound state, using a universal scaling…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…
Many-body interactions arise naturally in the perturbative treatment of classical and quantum many-body systems and play a crucial role in the description of condensed matter systems. In the case of three-body interactions, the…