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Amphiphilic polymers in aqueous solutions can self-assemble to form bilayer membranes, and their elastic properties can be captured by the well-known Helfrich model involving several elastic constants. In this paper, we employ the…
Materials with network-like microstructure, including polymers, are the backbone for many natural and human-made materials such as gels, biological tissues, metamaterials, and rubbers. Fracture processes in these networked materials are…
Understanding the structure and dynamics of liquids is pivotal for the study of larger spatiotemporal processes, especially in glass-forming materials at low temperatures. Density scaling, observed in many molecular systems through…
Colloidal building blocks with re-configurable shapes and dynamic interactions can exhibit unusual self-assembly behaviors and pathways. In this work, we consider the phase behavior of colloids coated with surface-mobile polymer brushes…
To simulate long time and length scale processes involving DNA it is necessary to use a coarse-grained description. Here we provide an overview of different approaches to such coarse graining, focussing on those at the nucleotide level that…
Many proteins and peptides have an intrinsic capacity to sense and induce membrane curvature, and play crucial roles for organizing and remodelling cell membranes. However, the molecular driving forces behind these processes are not well…
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a universal, computationally efficient coarse-grained (CG) model…
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi CG sites, which preserves the structural and thermodynamical…
We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the contact angle of polymer droplets on flat substrates as a…
Nano-particle agglomeration plays an important role in processes such as spray drying and particle flame synthesis. These processes have in common that nano-particles collide at low concentrations and get irreversibly linked at the point of…
Protein folding, peptide aggregation and crystallization, as well as adsorption of molecules on soft or solid substrates have an essential feature in common: In all these processes, structure formation is guided by a collective, cooperative…
Coarse-grained simulations of conjugated polymers have become a popular way of investigating the device physics of organic photovoltaics. While UV-Vis spectroscopy remains one of key experimental methods for the interrogation of these…
Field-theoretical method is efficient in predicting the assembling structures of polymeric systems. However, for the polymer/nanoparticle mixture, the continuous density description is not suitable to capture the realistic assembly of…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
A challenging topic in materials engineering is the development of numerical models that can accurately predict material properties with atomistic accuracy, matching the scale and level of detail achieved by experiments. In this regard,…
Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…
The first paper of this series [J. Chem. Phys. 158, 034103 (2023)] demonstrated that excess entropy scaling holds for both fine-grained and corresponding coarse-grained (CG) systems. Despite its universality, a more exact determination of…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
Constructing atom-resolved states from low-resolution data is of practical importance in many areas of science and engineering. This problem is addressed in this paper in the context of multiscale factorization methods for molecular…
Colloidal spheres synthesized from polymer gels swell by absorbing molecules from solution. The resulting change in size can be monitored with nanometer precision using holographic video microscopy. When the absorbate is chemically similar…