Related papers: Predicting Heteropolymer Phase Separation Using Tw…
We analyze the interaction of two conducting, charged polymer chains in solution using a minimal model for their electronic degrees of freedom. We show that a crossing of the two chains in which the polymers pass within Angstroms of each…
We determine the ground-state phase-diagram of a Hubbard Hamiltonian with correlated hopping, which is asymmetric under particle-hole transform. By lowering the repulsive Coulomb interaction U at appropriate filling and interaction…
Nanocomposite materials made of block copolymer and nanoparticles display properties which can be different from the purely polymeric matrix. The resulting material is a crossover of the original properties of the block copolymer and the…
A system of two self and mutual interacting ring polymers, close together in space, can display several competing equilibrium phases and phase transitions. Using Monte Carlo simulations and combinatorial arguments on a corresponding lattice…
Interferometric phase linking (IPL) has become a prominent technique for processing images of areas containing distributed scaterrers in SAR interferometry. Traditionally, IPL consists in estimating consistent phase differences between all…
In this study, we investigate the suitability of dissipative particle dynamics (DPD) simulations to predict the dynamics of polymer chains in dilute polymer solutions, where the chain is represented by a set of beads connected by almost…
Understanding phase diagrams is essential for material selection and design, as they provide a comprehensive representation of the thermodynamics of mixtures. This work delivers a broad and systematic overview of possible ternary phase…
In this work, we study a system of coupled Cahn-Hilliard equations describing the phase separation of a copolymer and a homopolymer blend. The numerical methods we propose are based on suitable combinations of existing schemes for the…
Within a simple SO(8) algebraic model, the coexistence between isoscalar and isovector pairing modes can be successfully described using a mean-field method plus restoration of broken symmetries. In order to port this methodology to real…
We propose a novel approach for predicting protein-peptide interactions using a bi-modal transformer architecture that learns an inter-facial joint distribution of residual contacts. The current data sets for crystallized protein-peptide…
When non-adsorbing polymers are added to an isotropic suspension of rod-like colloids, the colloids effectively attract each other via depletion forces. We performed Monte Carlo simulations to study the phase diagram of such rod-polymer…
We study the dynamics of flexible, semiflexible, and self-avoiding polymer chains moving under a Kramers metastable potential. Due to thermal noise, the polymers, initially placed in the metastable well, can cross the potential barrier, but…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
Magnetic polymers are examples of composite soft materials in which the competition between the large configurational entropy of the soft substrate (polymer) and the magnetic interaction may give rise to rich equilibrium phase diagrams as…
The influence of immobile filler particles (spheres, fibers, platelets) on polymer blend phase separation is investigated computationally using a generalization of the Cahn-Hilliard-Cook (CHC) model. Simulation shows that the selective…
We consider two different problems involving the localization of a single polymer chain: (i) a periodic $AB$ copolymer at a selective fluid-fluid interface, with the upper (resp. lower) fluid attracting $A$ (resp. $B$) monomers (ii) a…
The depletion interactions between two colloidal plates or between two colloidal spheres, induced by interacting polymers in a good solvent, are calculated theoretically and by computer simulations. A simple analytical theory is shown to be…
This article focuses on phase and aggregation behavior for linear chains composed of blocks of hydrophilic and hydrophobic segments. Phase and conformational transitions of patterned chains are relevant for understanding liquid-liquid…
High-Throughput materials discovery involves the rapid synthesis, measurement, and characterization of many different but structurally-related materials. A key problem in materials discovery, the phase map identification problem, involves…
We investigate the crystallization of a single, flexible homopolymer chain using transition path sampling (TPS). The chain consists of N identical spherical monomers evolved according to Langevin dynamics. While neighboring monomers are…