Related papers: Coarse Grain Molecular Dynamics Simulation of Fibr…
Soft nanocomposites represent both a theoretical and an experimental challenge due to the high number of the microscopic constituents that strongly influence the behaviour of the systems. An effective theoretical description of such systems…
An important class of fluid-structure problems involve the dynamics of ordered arrays of immersed, flexible fibers. While specialized numerical methods have been developed to study fluid-fiber systems, they become infeasible when there are…
Coarse grain (CG) molecular dynamics (MD) can simulate systems inaccessible to fine grain (FG) MD simulations. A CG simulation decreases the degrees of freedom by mapping atoms from an FG representation into agglomerate CG particles. The FG…
An event-driven molecular dynamics simulation of inelastic hard spheres contained in a cylinder and subject to strong vibration reproduces accurately experimental results[1] for a system of vibrofluidized glass beads. In particular, we are…
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…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
When a blood vessel ruptures or gets inflamed, the human body responds by rapidly forming a clot to restrict the loss of blood. Platelets aggregation at the injury site of the blood vessel occurring via platelet-platelet adhesion, tethering…
In recent years, it has become increasingly popular to construct coarse-grained models with non-Markovian dynamics to account for an incomplete separation of time scales. One challenge of a systematic coarse-graining procedure is the…
Morphology of cardiovascular tissue is influenced by the unsteady behavior of the blood flow and vice versa. Therefore, the pathogenesis of several cardiovascular diseases is directly affected by the blood-flow dynamics. Understanding flow…
The rheological properties of fibrin networks have been of long-standing interest. As such there is a wealth of studies of their shear and tensile responses, but their compressive behavior remains unexplored. Here, by characterization of…
Computer simulations can aid in understanding how collective materials properties emerge from interactions between simple constituents. Here, we introduce a coarse-grained model that enables simulation of networks of actin filaments, myosin…
Bottle brushes are polymeric macromolecules made of a linear polymeric backbone grafted with side chains. The choice of the grafting density {\sigma}g, the length ns the grafted side chains and their chemical nature fully determines the…
One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise…
Microstructural evolution in structural materials is known to occur in response to mechanical loading and can often accommodate substantial plastic deformation through the coupled motion of grain boundaries (GBs). This can produce desirable…
Biopolymer gels, such as those made out of fibrin or collagen, are widely used in tissue engineering applications and biomedical research. Moreover, fibrin naturally assembles into gels in vivo during wound healing and thrombus formation.…
The PIC model relies on two building blocks. The first stems from the capability of computers to handle only up to $\sim10^{10}$ particles, while real plasmas contain from $10^4$ to $10^{20}$ particles per Debye sphere: a coarse-graining…
Granular media (e.g., cereal grains, plastic resin pellets, and pills) are ubiquitous in robotics-integrated industries, such as agriculture, manufacturing, and pharmaceutical development. This prevalence mandates the accurate and efficient…
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 propose to couple a state-resolved rovibrational coarse-grain model to a stochastic particle method for simulating internal energy excitation and dissociation of a molecular gas. An existing coarse-grain model based on the NASA Ames ab…
In recent years, extracellular vesicles such have become promising carriers as the next-generation drug delivery platforms. Effective loading of exogenous cargos without compromising the extracellular vesicle membrane is a major challenge.…