相关论文: Inter-molecular structure factors of macromolecule…
In this paper, the authors study the limit of a sharp interface model for the solvation of charged molecules in an implicit solvent as the number of solute molecules and the size of the surrounding box tend to infinity. The energy is given…
We study microstructure formation in two nonconvex singularly-perturbed variational problems from materials science, one modeling austenite-martensite interfaces in shape-memory alloys, the other one slip structures in the plastic…
We report results of small angle neutron scattering measurements made on sodium polystyrene sulfonate in aqueous salt solutions. The correlation length and osmotic compressibility are measured as a function of polymer (c) and added salt…
This research paper comprehensively explores the effects of molecular weight and chain architecture on the interfacial and thermodynamic properties of cyclic and linear polymer blends. Utilizing the Kremer-Grest bead-spring model, the study…
We consider a semiflexible polymer in $\mathbb Z^d$ which is a random interface model with a mixed gradient and Laplacian interaction. The strength of the two operators is governed by two parameters called lateral tension and bending…
When two macromolecules come very near in a fluid, the surrounding molecules, having finite volume, are less likely to get in between. This leads to a pressure difference manifesting as an entropic attraction, called depletion force. Here…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
Within the infinite series of ring (or bubble) diagram approximation for the electronic self-energy as appropriate for the long-range Coulomb interaction, we calculate the density-dependent T=0 Fermi liquid quasiparticle effective mass…
In this work we intend to report on some results obtained by an analytical modelling of biomacromolecular structures as driven by the study of Steiner points and Steiner trees with an Euclidean definition of distance.
We study the dynamics of a polymer or a D-dimensional elastic manifold diffusing and convected in a non-potential static random flow (the ``randomly driven polymer model''). We find that short-range (SR) disorder is relevant for d < 4 for…
We present a unified scaling theory for the structural behavior of polymers embedded in a disordered energy substrate. An optimal polymer configuration is defined as the polymer configuration that minimizes the sum of interacting energies…
We determine the density expansion of the radius of gyration, of the hydrodynamic radius, and of the end-to-end distance for a monodisperse polymer solution in good-solvent conditions. We consider the scaling limit (large degree of…
We consider a model for a polymer chain interacting with a sequence of equispaced flat interfaces through a pinning potential. The intensity $\delta \in \mathbb {R}$ of the pinning interaction is constant, while the interface spacing…
The interaction between a flexible polymer in good solvent and smaller associating solute molecules such as amphiphiles (surfactants) is considered theoretically. Attractive correlations, induced in the polymer because of the interaction,…
The surface tension of interacting polymers in a good solvent is calculated theoretically and by computer simulations for a planar wall geometry and for the insertion of a single colloidal hard-sphere. This is achieved for the planar wall…
Machine-Learning Interatomic Potentials (MLIPs) have surged in popularity due to their promise of expanding the spatiotemporal scales possible for simulating molecules with high fidelity. The accuracy of any MLIP is dependent on the data…
We report a numerical study of equilibrium phase-diagrams and interfacial properties of bulk and confined colloid-polymer mixtures using grand canonical Monte Carlo simulations. Colloidal particles are treated as hard spheres, while the…
We simulate structural phase behavior of polymer-grafted colloidal particles by molecular Monte Carlo technique. Interparticle potential, which has a finite repulsive square-step outside a rigid core of the colloid, was previously confirmed…
In this paper we study the shape characteristics of a polymer chain in a good solvent using a mesoscopic level of modelling. The dissipative particle dynamics simulations are performed in the $3D$ space at a range of chain lengths $N$. The…
We consider a long, semiflexible polymer, with persistence length $P$ and contour length $L$, fluctuating in a narrow cylindrical channel of diameter $D$. In the regime $D\ll P\ll L$ the free energy of confinement $\Delta F$ and the length…