Related papers: GMXPolymer: a generated polymerization algorithm b…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
Mesoscale behavior of polymers is frequently described by universal laws. This physical property motivates us to propose a new modeling concept, grouping polymers into classes with a common long-wavelength representation. In the same class…
The molecular dynamics simulation package GROMACS runs efficiently on a wide variety of hardware from commodity workstations to high performance computing clusters. Hardware features are well exploited with a combination of SIMD,…
We consider different structures, which can be obtained by polymerization of aromatic organic molecules under high pressures. These 2D and 3D covalently bonded organic polymers and their functionalization can pave the way to production of…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
We study a graph partitioning problem motivated by the simulation of the physical movement of multi-body systems on an atomistic level, where the forces are calculated from a quantum mechanical description of the electrons. Several advanced…
In this review we provide an organized summary of the theoretical and computational results which are available for polymers subject to spatial or topological constraints. Because of the interdisciplinary character of the topic, we provide…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
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…
Polymer systems in slab geometries are studied on the basis of the recently presented Gaussian Ellipsoid Model [J. Chem. Phys. 114, 7655 (2001)].The potential of the confining walls has an exponential shape. For homogeneous systems in…
A comprehensive microscopic dynamical theory is presented for the description of quantum fluids as they transform into glasses. The theory is based on a quantum extension of mode-coupling theory. Novel effects are predicted, such as…
Numerous models have been developed in the literature to simulate the thermomechanical behavior of amorphous polymer at large strain. These models generally show a good agreement with experimental results when the material is submitted to…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
Differentiable particle-based simulation can produce physically plausible motion, but target-driven volumetric shape morphing remains underconstrained: physics-only mass matching captures coarse global structure yet struggles with fine…
A soft ellipsoid model for Gaussian polymer chains is studied, following an idea proposed by Murat and Kremer [J. Chem. Phys. 108, 4340 (1998)]. In this model chain molecules are mapped onto ellipsoids with certain shapes, and to each shape…
Accurate numerical simulations of interaction between fluid and solid play an important role in applications. The task is challenging in practical scenarios as the media are usually highly heterogeneous with very large contrast. To overcome…
Understanding how to produce forces using biomolecular building blocks is essential for the development of adaptive synthetic cells and living materials. Here we ask whether a dynamic polymer system can generate deformation forces in soft…
The theory of multiphase polymer systems has a venerable tradition. The 'classical' theory of polymer demixing, the Flory-Huggins theory, was developed already in the forties of the last century. It is still the starting point for most…
A thermo-mechanical continuum theory is proposed for dynamically loaded glassy polymers. The theory is based on an ansatz for the Helmholtz free energy where both the deviatoric and the volumetric contributions to the free energy are…