Related papers: Folding kinetics of a polymer [corrigendum]
In this numerical study, an original approach to simulate non-isothermal viscoelastic fluid flows at high Weissenberg numbers is presented. Stable computations over a wide range of Weissenberg numbers are assured by using the root…
We perform a generalized-ensemble simulation of a small peptide taking the interactions among all atoms into account. From this simulation we obtain thermodynamic quantities over a wide range of temperatures. In particular, we show that the…
Using molecular dynamics simulations of a tangent-soft-sphere bead-spring polymer model, we examine the degree to which semiflexible polymer melts solidify at isostaticity. Flexible and stiff chains crystallize when they are isostatic as…
We present mesoscale numerical simulations based on the coupling of the fluctuating lattice Boltzmann method (FLBM) for multicomponent systems with a wetted finite-size particle model. This newly coupled methodologies are used to study the…
Systems of highly degenerate ordered or frozen state may exhibit inverse melting (reversible crystallization upon heating) or inverse freezing (reversible glass transition upon heating). This phenomena is reviewed, and a list of…
We investigate the thermal and structural properties of knotted diblock copolymer rings using a coarse-grained lattice model in an implicit solvent. The system is studied by means of the Wang--Landau Monte Carlo algorithm, allowing us to…
The generalized entropy theory (GET) offers many insights into how molecular parameters influence polymer glass-formation. Given the fact that chain rigidity often plays a critical role in understanding the glass-formation of polymer…
The process of protein folding from an unfolded state to a biologically active, folded conformation is governed by many parameters e.g the sequence of amino acids, intermolecular interactions, the solvent, temperature and chaperon…
We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…
In this paper we present a Monte Carlo calculation of the critical temperature and other thermodynamic quantities for the unitary Fermi gas with a population imbalance (unequal number of fermions in the two spin components). We describe an…
Exponential approximation based on the first order mean spherical approximation (FMSA) is applied to the study of the structure and thermodynamics of hard-core repulsive Yukawa fluids. The proposed theory utilizes an exponential enhancement…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
We employ the recently introduced generalized microcanonical inflection point method for the statistical analysis of phase transitions in flexible and semiflexible polymers and study the impact of the bending stiffness upon the character…
We study entanglement entropy on the fuzzy sphere. We calculate it in a scalar field theory on the fuzzy sphere, which is given by a matrix model. We use a method that is based on the replica method and applicable to interacting fields as…
This work proposes an investigation on the fracturing behavior of polymer nanocomposites. Towards this end, the study leverages on the analysis of a large bulk of fracture tests from the literature with the goal of critically investigating…
Quantum kinetically constrained models can exhibit a wealth of dynamical phenomena ranging from anomalous transport to Hilbert-space fragmentation (HSF). We study a class of one-dimensional particle number conserving systems where particle…
The celebrated antiferromagnetic phase transition was realized in a most recent optical lattice experiment for 3D fermionic Hubbard model [Shao {\it et al}., Nature {\bf 632}, 267 (2024)]. Despite the great achievement, it was observed that…
Self-healing of polymer films often takes place as the molecules diffuse across a damaged region, above their melting temperature. Using molecular dynamics simulations we probe the healing of polymer films and compare the results with those…
The Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learning (ML) models for the electron density. The main issue…
Within the frame of an effective, coarse-grained hydrophobic-polar protein model, we employ multicanonical Monte Carlo simulations to investigate free-energy landscapes and folding channels of exemplified heteropolymer sequences, which are…