相关论文: Predicting the Stability of Geopolymer Activator S…
A combination of analytical and numerical techniques are used to efficiently determine the qualitative and quantitative behaviour of a one-basin zonally averaged thermohaline circulation ocean model. In contrast to earlier studies which use…
The coupled dynamics of entangled polymers which span a broad time and length scales govern the unique viscoelastic properties of polymers. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes…
A simple model for the formation of the polymer-enzyme conjugates has been proposed and described using corresponding extension of the Wertheim's first-order thermodynamic perturbation theory (TPT1) for the system of associating chain…
Living systems produce "persistent" copies of information-carrying polymers, in which template and copy sequences remain correlated after physically decoupling. We identify a general measure of the thermodynamic efficiency with which these…
This work introduces a method for generating generalized structures of amorphous polymers using simulated polymerization and molecular dynamics equilibration, with a particular focus on amorphous polymers. The techniques and algorithms used…
We study at- and out-of-equilibrium dynamics of a single homopolymer chain at low temperature using molecular dynamics simulations. The main quantities of interest are the average root mean square displacement of the monomers below the…
Polymerization is a fundamental chemical process enabling large-scale production of material components across modern industries. By transforming a monomer mixture into a cross-linked polymer network, polymerization induces changes in…
The development of a coherent conceptual basis for the treatment of non-linear microscopic phenomena, such as, hydrodynamic interaction, finite extensibility, excluded volume and internal viscosity, in molecular theories of dilute polymer…
Many glass-forming fluids exhibit a remarkable thermodynamic scaling in which dynamic properties, such as the viscosity, the relaxation time, and the diffusion constant, can be described under different thermodynamic conditions in terms of…
Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…
The study of active solids offers a window into the mechanics and thermodynamics of dense living matter. A key aspect of the non-equilibrium dynamics of such active systems is a mechanistic description of how the underlying mechano-chemical…
A lattice model is presented for the simulation of dynamics in polymeric systems. Each polymer is represented as a chain of monomers, residing on a sequence of nearest-neighbor sites of a face-centered-cubic lattice. The polymers are self-…
A general formulation is presented to derive the equation of motion and to demonstrate thermodynamic consistency for several classes of phase field models at once. It applies to models with a conserved phase field, describing either uniform…
In the present work, crystallization in melts and poor-solvent solutions of semiflexible polymers with different concentration was studied by means of dissipative particle dynamics simulation technique. We use a coarse-grained polymer model…
We perform numerical simulations of isolated, partially active polymers, driven out-of-equilibrium by a fraction of their monomers. We show that, if the active beads are all gathered in a contiguous block, the position of the section along…
Kinetic equations are analyzed for thermal degradation of polymers. The governing relations are based on the fragmentation-annihilation concept. Explicit solutions to these equations are derived in two particular cases of interest. For…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
Motivated by a recent work on the metabolism of carbohydrates in bacteria, we study the kinetics and thermodynamics of two classic models for reversible polymerization, one preserving the total polymer concentration and the other one not.…
The Ghil-Sellers energy balance model of Earth's climate, features -- for a considerable range of the solar intensity -- two stable climate states (a warm and a cold snowball Earth), where the bistability results from the celebrated…