Related papers: Thermodynamically Consistent Coarse-Graining of Po…
Recently a number of approaches has been developed to connect the microscopic dynamics of particle systems to the macroscopic properties of systems in nonequilibrium stationary states, via the theory of dynamical systems. This way a direct…
We consider a functional surface comprising thermoresponsive polymer chains, the material that has found numerous technological and biomedical applications. However, to achieve the required time and length scales for computer modelling of…
Grain alignment is a notoriously difficult problem, that is extremely rich in underlying physics. The long history of attempts theoretical handling of the problem resulted in rather sceptical approach to the theory on the part of some…
Recent developements in QCD at finite temperature are reviewed. Particular emphasis is laid on results stemming from simulations which involve quarks.
Simulations of condensed matter systems often focus on the dynamics of a few distinguished components but require integrating the dynamics of the full system. A prime example is a molecular dynamics simulation of a (macro)molecule in…
The computational study of strongly-coupled, gas-solid flows at scales relevant to most environmental and engineering applications requires the use of `coarse-grained' methodologies such as the two-fluid model, particle-in-cell approach or…
Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems…
Coarse-grained models have played an important role in the study of the behavior of DNA at length scales beyond a few hundred base pairs. Traditionally, these models have relied on structurally featureless and sequence-independent…
We present a dynamic coarse-graining technique that allows to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSM), which we construct from…
The structure of a polystyrene matrix filled with tightly cross-linked polystyrene nanoparticles, forming an athermal nanocomposite system, is investigated by means of a Monte Carlo sampling formalism. The polymer chains are represented as…
This study presents a theoretical model for a self-replicating mechanical system inspired by biological processes within living cells and supported by computer simulations. The model decomposes self-replication into core components, each of…
Based on a first order gradient expansion a consistent transport equation is derived for a nonrelativistic system beyond the quasiparticle approximation, i.e. for a regime where the dynamically generated width of the states is allowed to be…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…
Classical thermodynamics is a theory based on coarse-graining, meaning that the thermodynamic variables arise from discarding information related to the microscopic features of the system at hand. In quantum mechanics, however, where one…
A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…
This chapter, to appear in the section on QCD under extreme conditions within the Encyclopedia of Nuclear Physics, aims to provide a pedagogical introduction to the physics of quarks and gluons in the presence of high temperature, nonzero…
We present a statistical mechanics approach to the protein folding problem. We first review some of the basic properties of proteins, and introduce some physical models to describe their thermodynamics. These models rely on a random…
Recent developments in off-lattice self-consistent field theories for inhomogeneous complex fluids are reviewed. Particular emphasis is given to the treatment of intermolecular interactions and compressibility, to the role of fluctuations,…
We present general results on fluctuations and spatial correlations of the coarse-grained empirical density and current of Markovian diffusion in equilibrium or non-equilibrium steady states on all time scales. We unravel a deep connection…
Computational models pervade all branches of the exact sciences and have in recent times also started to prove to be of immense utility in some of the traditionally 'soft' sciences like ecology, sociology and politics. This volume is a…