相关论文: Predicting the Stability of Geopolymer Activator S…
All-atom molecular dynamics has been recently proven a useful tool for the study of supramolecular polymers. While the high resolution offered by the atomistic models may allow for deep comprehension of the assembled structure, obtaining a…
Dynamical systems, that are used to model power grids, the brain, and other physical systems, can exhibit coexisting stable states known as attractors. A powerful tool to understand such systems, as well as to better predict when they may…
Advances in experimental techniques enable the precise manipulation of a large variety of active systems, which constantly dissipate energy to sustain nonequilibrium phenomena without any equilibrium equivalent. To design novel materials…
We consider a continuum model of active viscoelastic matter, whereby an active nematic liquid-crystal is coupled to a minimal model of polymer dynamics with a viscoelastic relaxation time $\tau_C$. To explore the resulting interplay between…
We derive thermodynamically consistent models for diblock copolymer solutions coupled with the electric and magnetic field, respectively. These models satisfy the second law of thermodynamics and therefore are therefore thermodynamically…
We formulate a self-consistent procedure for calculation of thermodynamic and structural properties of polymer solutions based on the Gaussian equivalent representation method (GER) for functional integrals calculation beyond the mean-field…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
Equilibration of polymer melts containing highly entangled long polymer chains in confinement or with free surfaces is a challenge for computer simulations. We approach this problem by first studying polymer melts based on the soft-sphere…
Comments: 6 pages RevTeX, 6 Postscript figures. We review a statistical mechanics treatment of the stability of globular proteins based on a simple model Hamiltonian taking into account protein self interactions and protein-water…
In this work, we introduce a polymer discovery platform to efficiently design polymers with tailored properties, exemplified by the discovery of high-performance polymer electrolytes. The platform integrates three core components: a…
The sensitivity of the native states of protein-like heteropolymers to mutations modelled as perturbations in the interaction potential between amino acids is studied. The stability threshold against mutations is shown to be zero for random…
Random heteropolymers do not display the typical equilibrium properties of globular proteins, but are the starting point to understand the physics of proteins and, in particular, to describe their non-native states. So far, they have been…
We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium statistical mechanics and thermodynamics, it is possible to…
The stabilization of macromolecules is fundamental to developing biological formulations, such as vaccines and protein therapeutics. In this study, we employ coarse grained polymer models to investigate the impact of four sugars:…
The inelastic incompressibility is a typical feature of metal plasticity/viscoplasticity. Over the last decade, there has been a great amount of research related to construction of numerical integration algorithms which exactly preserve…
Phase-separated biomolecular condensates exhibit a wide range of dynamical properties, which depend on the sequences of the constituent proteins and RNAs. However, it is unclear to what extent condensate dynamics can be tuned without also…
The conformational and dynamical properties of active polymers in solution are determined by the nature of the activity, and the behavior of polymers with self-propelled, active Brownian particle-type monomers differs qualitatively from…
The energetic optimization problem, e.g., searching for the optimal switch- ing protocol of certain system parameters to minimize the input work, has been extensively studied by stochastic thermodynamics. In current work, we study this…
Plasticisers (PLs) are small additives commonly incorporated into polymer composites to enhance processability and improve mechanical properties. Their effectiveness depends heavily on their miscibility within the polymer melt, yet…
Molecular-scale materials with bistable behavior and tunable properties are increasingly relevant for next-generation nanoscale electronic devices. Helical foldamers are promising candidates, but their structural and mechanical properties…