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The present contribution focuses on the thermodynamically consistent mechanical modeling of the strain-induced crystallization in unfilled polymers. This phenomenon is of particular importance for the mechanical properties of polymers as…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
In this work, we demonstrate how physical principles -- such as symmetries, invariances, and conservation laws -- can be integrated into the dynamic mode decomposition (DMD). DMD is a widely-used data analysis technique that extracts…
DL_POLY Quantum 2.1 is introduced here as a highly modular, sustainable, and scalable general-purpose molecular dynamics (MD) simulation software for large-scale long-time MD simulations of condensed phase and interfacial systems with the…
The dynamics of turbulent mixing induced by Rayleigh-Taylor instability are heavily dependent on the acceleration experienced by the fluids and the frequency content of the initial interface between them. Both are readily controllable in…
Path integral Monte Carlo (PIMC) simulations are a cornerstone for studying quantum many-body systems. The analytic continuation (AC) needed to estimate dynamic quantities from these simulations is an inverse Laplace transform, which is…
In fluid dynamics, one of the most important research fields is hydrodynamic instabilities and their evolution in different flow regimes. The investigation of said instabilities is concerned with the highly non-linear dynamics. Currently,…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
In this work, we explore various relevant aspects of the Smoothed Particle Hydrodynamics regarding Burger's equation. The stability, precision, and efficiency of the algorithm are investigated in terms of different implementations. In…
Instabilities in thermodynamic systems are often undesirable, as they can lead to loss of control or even catastrophic behavior. Yet, the same mechanisms can also generate rich nonequilibrium behavior and may play a constructive role in…
The saddle point approximation of the path integral partition functions is an important way of deriving the thermodynamical properties of black holes. However, there are certain black hole models and some mathematically analog mechanical…
Polarity reversals are a key feature of Earth's magnetic field, yet the processes governing them are still poorly understood. Dipole reversals have been found in many numerical dynamo simulations and often occur close to the transition…
In this paper, we propose a method, that is based on equivariant moving frames, for development of high order accurate invariant compact finite difference schemes that preserve Lie symmetries of underlying partial differential equations. In…
We obtain thermostatted ring polymer molecular dynamics (TRPMD) from exact quantum dynamics via Matsubara dynamics, a recently-derived form of linearization which conserves the quantum Boltzmann distribution. Performing a contour integral…
We examine the generation and subsequent evolution of Rayleigh Taylor instability in anisotropic binary Bose-Einstein condensates. Considering a pancake-shaped geometry, to initiate the instability we tune the intraspecies interaction and…
In this paper we address the temporal energy growth associated with numerical approximations of the perfectly matched layer (PML) for Maxwell's equations in first order form. In the literature, several studies have shown that a numerical…
The wormlike chain model of stiff polymers is a nonlinear $\sigma$-model in one spacetime dimension in which the ends are fluctuating freely. This causes important differences with respect to the presently available theory which exists only…
We derive the non-adiabatic ring polymer molecular dynamics (RPMD) approach in the phase space of the SU(N) Lie Group. This method, which we refer to as the spin mapping non-adiabatic RPMD (SM-NRPMD), is based on the spin-mapping formalism…
Active collision avoidance system plays a crucial role in ensuring the lateral safety of autonomous vehicles, and it is primarily related to path planning and tracking control algorithms. In particular, the direct yaw-moment control (DYC)…
There is ample experimental evidence on the existence of several crystalline phases of C4F8, although they still have been not clearly identified. In this paper we perform a series of molecular dynamics (MD) simulations using a partially…