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Many computational databases emerged over the last five years that report material properties calculated with density functional theory. The properties in these databases are commonly calculated to a precision that is set by choice of the…
Isotropic and spatially homogeneous viscous fluid cosmological models are investigated using the truncated Israel-Stewart theory of irreversible thermodynamics to model the bulk viscous pressure. The governing system of differential…
We present a general formalism able to derive the kinetic equations of polymer dynamics. It is based on the application of nonequilibrium thermodynamics to analyze the irreversible processes taking place in the conformational space of the…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Existing score-based methods for inverse problems often resort to approximate minimization of the KL divergence between the inversion distribution and the Bayesian posterior. Such an approximation leads to severe mode collapse and…
In this work it is shown how the immersed boundary method of (Peskin2002) for modeling flexible structures immersed in a fluid can be extended to include thermal fluctuations. A stochastic numerical method is proposed which deals with…
This paper presents a general and robust method for the fluid-structure interaction of membranes and shells undergoing large displacement and large added-mass effects by coupling an immersed-boundary method with a shell finite-element…
Force-matched water models provide a practical route from first-principles reference data to long classical and path-integral molecular simulations. Previous flexible four-site potentials in the spirit of q-TIP4P/F showed that fitting…
Some existing approaches to modeling the thermodynamics of moist air make approximations that break $\textit{thermodynamic consistency}$, such that the resulting thermodynamics do not obey the 1st and 2nd laws or have other inconsistencies.…
In a thermal field theory, the cumulants of the momentum distribution can be extracted from the dependence of the Euclidean path integral on a shift in the fields built into the temporal boundary condition. When combined with the Ward…
An interesting issue in fluid dynamics is represented by the possible existence of inverse kinetic theories (IKT) which are able to deliver, in a suitable sense, the complete set of fluid equations which are associated to a prescribed…
In this work, we introduce an effective model for both ideal and viscous fluid dynamics within the framework of kinetic field theory (KFT). The main application we have in mind is cosmic structure formation where gaseous components need to…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
Our focus is on simulating the dynamics of non-interacting particles including the effects of an external potential, which, under certain assumptions, can be formally described by the Dean-Kawasaki equation. The Dean-Kawasaki equation can…
Gaseous thermal transpiration flows through a rectangular micro-channel are simulated by the direct simulation BGK (DSBGK) method. These flows are rarefied, within the slip and transitional flow regimes, which are beyond many traditional…
The simulation of stochastic reaction-diffusion systems using fine-grained representations can become computationally prohibitive when particle numbers become large. If particle numbers are sufficiently high then it may be possible to…
We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…
In this work, we introduce a novel approach for predicting thermodynamic properties of binary mixtures, which we call the similarity-based method (SBM). The method is based on quantifying the pairwise similarity of components, which we…
The most difficult aspect of the realistic modeling of granular materials is how to capture the real shape of the particles. Here we present a method to simulate granular materials with complex-shaped particles. The particle shape is…
Coarse-grained models that preserve hydrodynamics provide a natural approach to study collective properties of soft-matter systems. Here, we demonstrate that commonly used integration schemes in dissipative particle dynamics give rise to…