Related papers: Crystallization of a polymer on a surface
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…
We devise a new technique to prove two-dimensional crystallization results in the square lattice for finite particle systems. We apply this strategy to energy minimizers of configurational energies featuring two-body short-ranged particle…
We study a polymer model on hierarchical lattices very close to the one introduced and studied in \cite{DGr, CD}. For this model, we prove the existence of free energy and derive the necessary and sufficient condition for which very strong…
Recent very large molecular dynamics simulations of homogeneous nucleation with $(1-8) \cdot 10^9$ Lennard-Jones atoms [Diemand et al. J. Chem. Phys. {\bf 139}, 074309 (2013)] allow us to accurately determine the formation free energy of…
We use computer simulations to investigate the stability of a two-component polymer brush de-mixing on a curved template into phases of different morphological properties. It has been previously shown via molecular dynamics simulations that…
Recently, nanofluidics experiments have been used to characterize the behavior of single DNA molecules confined to narrow slits etched with arrays of nanopits. Analysis of the experimental data relies on analytical estimates of the…
This dissertation develops, for several families of statistical mechanical and random growth models, techniques for analyzing infinite-volume asymptotics. In the statistical mechanical setting, we focus on the low-temperature phases of spin…
Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $\gamma$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the…
We apply the computational methodology of phase retrieval to the problem of folding heteropolymers. The ground state fold of the polymer is defined by the intersection of two sets in the configuration space of its constituent monomers: a…
We study the geometric properties of the energy landscape of coarse-grained, off-lattice models of polymers by endowing the configuration space with a suitable metric, depending on the potential energy function, such that the dynamical…
My model, it has three layers, Three layers is nematic. And had it just two layers, it would be a smectic. We study a reduced model of the smectic transition in two dimensions where the particles occupy three equally spaced layers. The role…
The first part of this paper develops a theory for the free energy of lyotropic polymer nematic liquid crystals. We use a continuum model with macroscopic elastic moduli for a polymer nematic phase. By evaluating the partition function,…
In this work, we consider a semi-dilute solution of identical star-polymers, made of attached flexible long polymer chains of the same polymerization degree N. We first compute the effective pair-potential between star-polymers. Such a…
Off-equilibrium dynamics of a three-dimensional lattice model with nearest- and next nearest-neighbors exclusions is studied. At equilibrium, the model undergoes a first-order fluid-solid transition. Non-equilibrium filling, through random…
We propose a theoretical approach to quantitatively account for the role of entanglement in the nucleation of polymer melts, which is the unique feature of polymer differentiated from small molecules. By performing molecular dynamics…
We consider the crystallization problem for a finite one-dimensional collection of identical hard spheres in a periodic energy landscape. This issue arises in connection with the investigation of crystalline states of ionic dimers, as well…
The lattice cluster theory (LCT) for the thermodynamics of polymer systems has recently been reformulated to treat strongly interacting self-assembling polymers composed of fully flexible linear telechelic chains [J. Dudowicz and K. F.…
We reconsider model II of [J. Chem. Phys. 1968, 49, 1778--1783], a two-dimensional lattice-gas system featuring a crystalline phase and two distinct fluid phases (liquid and vapor). In this system, a particle prevents other particles from…
This report deals with phase transition in Bond Fluctuation Model (BFM) of a linear homo polymer on a two dimensional square lattice. Each monomer occupies a unit cell of four lattice sites. The condition that a lattice site can at best be…
We investigate nuclear pasta structures at high temperatures in the framework of relativistic mean field model with Thomas-Fermi approximation. Typical pasta structures (droplet, rod, slab, tube, and bubble) are obtained, which form various…