相关论文: A Two-Step Biopolymer Nucleation Model Shows a Non…
The packing geometry of macromolecules in complex mesophases is of key importance to self-organization in synthetic and biological soft materials. While approximate or heuristic models rely on often-untested assumptions about how flexible…
We probe the mechanisms at work in the build-up of thermoreversible gel networks, with the help of hybrid gelatin gels containing a controlled density of irreversible, covalent crosslinks (CL), which we quench below the physical gelation…
In Part I of this article we have developed a novel mechanobiological model of a Tissue Engineering process that accounts for the mechanisms through which an isotropic or anisotropic adherence condition regulates the active functions of the…
The conformation and the phase diagram of a membrane protein are investigated via grand canonical ensemble approach using a homopolymer model. We discuss the nature and pathway of $\alpha$-helix integration into the membrane that results…
We consider the problem of undirected polymers (tied at the endpoints) in random environment, also known as the unoriented first passage percolation on the hypercube, in the limit of large dimensions. By means of the multiscale refinement…
The Asakura-Oosawa model for colloid-polymer mixtures is studied by Monte Carlo simulations at densities inside the two-phase coexistence region of fluid and solid. Choosing a geometry where the system is confined between two flat walls,…
A comprehensive analysis of the structure of the nuclear matrix elements (NMEs) of neutrinoless double beta-minus decays to the 0^+ ground and first excited states is performed in terms of the contributing multipole states in the…
Crystallization often proceeds through successive stages that lead to a gradual increase in organization. Using molecular simulation, we determine the nucleation pathway for solid solutions of copper and gold. We identify a new nucleation…
The possibility to induce demixing in a colloidal mixture by adding small polymers, or other equivalent depletant agents, is theoretically investigated. By use of Mean Field Theory, suitably generalized to deal with short range effective…
As a first step to understanding the role of molecular or chemical polydispersity in self-assembly, we put forward a coarse-grained model that describes the spontaneous formation of quasi-linear polymers in solutions containing two…
Nonequilibrium molecular dynamics simulations are used to study the deformation behavior of disperse polymer melts by tracking test chains of length N = Mw, the weight average molecular weight, in melts of varying dispersity. At high strain…
We employ cell dynamics simulation based on the CH/BD model to investigate the self-assembly behavior of a mixed system consisting of diblock copolymers (AB), homopolymers (C), and Janus nanorods. The results indicate that, at different…
As a first step to understanding the role of molecular or chemical polydispersity in self-assembly, we put forward a coarse-grained model that describes the spontaneous formation of quasi-linear polymers in solutions containing two…
Oriented block copolymers exhibit a buckling instability when submitted to a tensile test perpendicular to the lamellae direction. In this paper we study this behavior using a coarse grained molecular dynamics simulation approach. Coarse…
The time-dependent transition between a diabatic interaction potential in the entrance channel and an adiabatic potential during the fusion process is investigated within the two-center shell model. A large hindrance is obtained for the…
Using a Boltzmann equation, we investigate the nonequilibrium dynamics of nonperturbative fluctuations within the context of Ginzburg-Landau models. As an illustration, we examine how a two-phase system initially prepared in a homogeneous,…
We study a one-dimensional lattice of $N$ sites each occupied by a mathematical "polymer," that is, is a binary random sequence of arbitrary length $n$, or equivalently, a rooted path of $n$ links on an infinite binary tree. The average…
Self-assembly is a key process in living systems - from the microscopic biological level (e.g. assembly of proteins into fibrils within biomolecular condensates in a human cell) through to the macroscopic societal level (e.g. assembly of…
Homogeneous nucleation of a new phase near a second, continuous, transition, is considered. The continuous transition is in the metastable region associated with the first-order phase transition, one of whose coexisting phases is…
The activity of catalytic materials is reduced during operation by several mechanisms, one of them being poisoning of catalytic sites by chemisorbed impurities or products. Here we study the effects of poisoning in two reaction-diffusion…