相关论文: Understanding and modeling polymers: The challenge…
Many widely used models amount to an elaborate means of making up numbers--but once a number has been produced, it tends to be taken seriously and its source (the model) is rarely examined carefully. Many widely used models have little…
This review describes the development and applications of multi-chain coarse-grained simulations for entangled polymer dynamics. The mean-field tube model has long served as the standard paradigm for describing the many-body entanglement…
The irreversible adsorption of polymers to a two-dimensional solid surface is studied. An operator formalism is introduced for chemisorption from a polydisperse solution of polymers which transforms the analysis of the adsorption process to…
The conformational complexity of linear polymers far exceeds that of point-like atoms and molecules. Polymers can bend, twist, even become knotted. Thus they may also display a much richer phase structure than point particles. But it is not…
Polymers and composite materials play an essential role in accelerator and detectors technology, with varying roles that range from electrical insulation and structural support to thermal management. This paper provides a general review of…
Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…
The hallmark feature of polymorphic systems is their ability to assemble into many possible structures at the same thermodynamic state. Designer polymorphic materials can in principle be engineered via programmable self-assembly, but the…
We devise a method for designing materials that will have some desired structural characteristics. We apply it to multiblock copolymers that have two different types of monomers, A and B. We show how to determine what sequence of A's and…
Throughout the evolution of biological species on Earth, cells and organs have developed many complex structures and processes to ensure their interactions with individual chemical molecules (small and macromolecular) and nanoscale objects…
Tilt models offer intuitive and clean definitions of complex systems in which particles are influenced by global control commands. Despite a wide range of applications, there has been almost no theoretical investigation into the associated…
We use a continuous mesoscopic model to address the yielding properties of plastic composites, formed by a host material and inclusions with different elastic and/or plastic properties. We investigate the flow properties of the composed…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
The global population increase leads to a high food demand, and to reach this target products such as pesticides are needed to protect the crops. Research is focusing on the development of new products that can be less harmful to the…
One may define a complex system as a system in which phenomena emerge as a consequence of multiscale interaction among the system's components and their environments. The field of Complex Systems is the study of such systems--usually…
During modeling of dynamical systems, often two or more model architectures are combined to obtain a more powerful or efficient model regarding a specific application area. This covers the combination of multiple machine learning…
Nanocomposite materials made of block copolymer and nanoparticles display properties which can be different from the purely polymeric matrix. The resulting material is a crossover of the original properties of the block copolymer and the…
Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…
Block copolymer melts self-assemble in the bulk into a variety of nanostructures, making them perfect candidates to template the position of nanoparticles. The morphological changes of block copolymers are studied in the presence of a…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
The structure of a polystyrene matrix filled with tightly cross-linked polystyrene nanoparticles, forming an athermal nanocomposite system, is investigated by means of a Monte Carlo sampling formalism. The polymer chains are represented as…