Related papers: Cayley modification for strongly stable path-integ…
Generalized Langevin dynamics (GLD) arise in the modeling of a number of systems, ranging from structured fluids that exhibit a viscoelastic mechanical response, to biological systems, and other media that exhibit anomalous diffusive…
Quantum many-body systems are characterized by patterns of correlations that define highly-non trivial manifolds when interpreted as data structures. Physical properties of phases and phase transitions are typically retrieved via simple…
The mechanical properties of thermally excited two-dimensional crystalline membranes can depend dramatically on their geometry and topology. A particularly relevant example is the effect on the crumpling transition of holes in the membrane.…
The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…
The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…
The present work extends known finite-dimensional constrained optimal control realizations to the realm of well-posed regular linear infinite-dimensional systems modelled by partial differential equations. The structure-preserving…
Mode-coupling theory (MCT) constitutes one of the few first-principles-based approaches to describe the physics of the glass transition, but the theory's inherent approximations compromise its accuracy in the activated glassy regime. Here…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the number of particles (atoms) is huge for a MD model, in…
We consider a strongly nonlinear PDE system describing solid-solid phase transitions in shape memory alloys. The system accounts for the evolution of an order parameter (related to different symmetries of the crystal lattice in the phase…
We study the Rayleigh-Taylor instability (RTI) at a prominence-corona transition region in a non-linear regime. Our aim is to understand how the presence of neutral atoms in the prominence plasma influences the instability growth rate, and…
This paper deals with the numerical integration of Hamiltonian systems in which a stiff anharmonic potential causes highly oscillatory solution behavior with solution-dependent frequencies. The impulse method, which uses micro- and…
The path integral representation of the transition amplitude for a particle moving in curved space has presented unexpected challenges since the introduction of path integrals by Feynman fifty years ago. In this paper we discuss and review…
Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD…
Star polymers can exhibit a heterogeneous dynamical behavior due to their internal structure. In this work we employ atomistic molecular dynamics simulations to study translational motion in non-entangled polystyrene and poly(ethylene…
From the point of view of statistical mechanics, a full characterisation of a molecular system requires the experimental determination of its possible states, their populations and the respective interconversion rates. Well-established…
The Rayleigh-Taylor (RT) instability is ubiquitously observed, yet has traditionally been studied using ideal fluid models. Collisionality can vary strongly across the fluid interface, and previous work demonstrates the necessity of kinetic…
A time-domain representation of chromatographic peak shapes is presented as an analytic expression designed for high computational efficiency, which can be used for direct time-domain peak fitting with parameters that represent physical…
We introduce a powerful Monte Carlo (MC) algorithm for the atomistic simulation of bulk models of oligo- and poly-thiophenes by redesigning MC moves originally developed for considerably simpler polymer structures and architectures, such as…