Related papers: Transformation pathways in high-pressure solid nit…
Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a two-dimensional system of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize…
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we…
Nuclear matter is considered to be inhomogeneous at subnuclear densities that are realized in supernova cores and neutron star crusts, and the structures of nuclear matter change from spheres to cylinders, slabs, cylindrical holes and…
We show how dynamic heterogeneities (DH), a hallmark of glass-forming materials, depend on chain flexibility and chain length in polymers. For highly flexible polymers, a relatively large number of monomers ($N_c\sim500$) undergo correlated…
We study pressurised self-avoiding ring polymers in two dimensions using Monte Carlo simulations, scaling arguments and Flory-type theories, through models which generalise the model of Leibler, Singh and Fisher [Phys. Rev. Lett. Vol. 59,…
Recent experimental developments in hydrogen-rich materials in high pressures have put this class of materials above others in the race toward room temperature superconductivity. As it is the basis of all the materials in this class, the…
In a finite temperature Thomas-Fermi framework, we calculate density distributions of hot nuclei enclosed in a freeze-out volume of few times the normal nuclear volume and then construct the caloric curve, with and without inclusion of…
We investigate the adsorption and diffusion behaviors of CO2, CH4, and N2 in interfacial systems composed of a polymer of intrinsic microporosity (PIM-1) and amorphous silica using grand canonical Monte Carlo (GCMC) and molecular dynamics…
Atomically thin molecular carbon nanomembranes (CNMs) with intrinsic sub-nanometer porosity are considered as promising candidates for next generation filtration and gas separation applications due to their extremely low thickness, energy…
A general field-theoretic framework for the treatment of liquid-gas phase transitions is developed. Starting from a fundamental four-dimensional field theory at nonzero temperature and density, an effective three-dimensional field theory…
A system of hard rigid rods of length $k$ on hypercubic lattices is known to undergo two phases transitions when chemical potential is increased: from a low density isotropic phase to an intermediate density nematic phase, and on further…
We systematically perform hydrodynamics simulations of 20 km s^-1 converging flows of the warm neutral medium (WNM) to calculate the formation of the cold neutral medium (CNM), especially focusing on the mean properties of the multiphase…
We present a molecular simulation method to simultaneously find multiple transition pathways, and their associated free-energy profiles. The scheme extends path-metadynamics (PMD) [Phys. Rev. Lett. 109, 020601 (2012)] with multiple paths…
Cubic gauche nitrogen (cg-N) has received wide attention due to its high energy density and environmental friendliness. However, existing synthesis methods for cg-N predominantly rely on the high-pressure techniques, or the utilization of…
Using first-principles density functional theory calculations, we investigate the pressure-induced quantum phase transition (QPT) from the charge density wave (CDW) to the pristine phase in the layered kagome metal CsV$_3$Sb$_5$ consisting…
The interface chemistry of silicon nanocrystals (NCs) embedded in amorphous oxide matrix is studied through molecular dynamics simulations with the chemical environment described by the reactive force field model. Our results indicate that…
When the period of an incommensurate charge density wave (ICDW) approaches an integer multiple of a lattice vector, the energy gain obtained from locking the period to the lattice can lead to a fascinating transition into a commensurate…
As the simplest element in nature, unraveling the phase diagram of hydrogen is a primary task for condensed matter physics. As conjectured many decades ago, in the low-temperature and high-pressure part of the phase diagram, solid hydrogen…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…
In this work, we present an efficient framework that combines machine learning potential (MLP) and metadynamics to explore multi-dimensional free energy surfaces for investigating solid-solid phase transition. Based on the spectral…