相关论文: Dynamical properties across different coarse-grain…
Incorporating atomistic and molecular information into models of cellular behaviour is challenging because of a vast separation of spatial and temporal scales between processes happening at the atomic and cellular levels. Multiscale or…
Supercooled liquids display fascinating properties upon cooling such as the emergence of dynamic length scales. Different models strongly vary with respect to the choice of the elementary subsystems (CRR) as well as their mutual coupling.…
It is a long-standing challenge to accurately and efficiently compute thermodynamic quantities of many-body systems at thermal equilibrium. The conventional methods, e.g., Markov chain Monte Carlo, require many steps to equilibrate. The…
Polymer properties are inherently multi-scale in nature, where delicate local interaction details play a key role in describing their global conformational behavior. In this context, deriving coarse-grained (CG) multi-scale models for…
Machine learning interatomic potentials (MLIPs) offer first-principles accuracy with reduced computational cost, but their transferability across different thermodynamic states remains questionable, particularly for fluid systems where…
The recently introduced concept of generalized thermodynamics is explored here in the context of 1d, 2d and 3d data analysis, performed on samples drawn from a 3d X-ray soil sample image. Different threshold levels are used to binarize the…
We explore how the thermodynamic properties and dynamics of a self-interstitial prismatic dislocation loop are affected by microscopic-scale variations in its geometric configuration, an aspect that rarely received attention in literature.…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…
Generic coarse-grained models are designed such that they are (i) simple and (ii) computationally efficient. They do not aim at representing particular materials, but classes of materials, hence they can offer insight into universal…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
This paper series aims to establish a complete correspondence between fine-grained (FG) and coarse-grained (CG) dynamics by way of excess entropy scaling (introduced in Paper I). While Paper II successfully captured translational motions in…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
We study in this work the dynamics of a granular impurity immersed in a low-density granular gas of identical particles. For description of the kinetics of the granular gas and the impurity particles we use the rough hard sphere collisional…
A temperature (T)-dependent coarse-grained (CG) Hamiltonian of polyethylene glycol/oxide (PEG/PEO) in aqueous solution is reported to be used in implicit-solvent material models in a wide temperature (i.e., solvent quality) range. The…
In colloidal systems, Brownian motion emerges from the massive separation of time and length scales associated to characteristic dynamics of the solute and solvent constituents. This separation of scales produces several temporal regimes in…
Parameter identification in pattern formation models from a single experimental snapshot is challenging, as traditional methods often require knowledge of initial conditions or transient dynamics -- data that are frequently unavailable in…
We need computationally efficient and accurate building thermal dynamics models for use in grid-edge applications. This work evaluates two grey-box approaches for modeling building thermal dynamics: RC-network models and structured…
We report a study on the static and dynamic properties of several liquid 5$d$ transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in…