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For realistic crystals, the free energy strictly formulated in ensemble theory can hardly be obtained because of the difficulty in solving the high-dimension integral of the partition function, the dilemma of which makes it even a doubt if…
In recent years, significant advancements in computational methods have dramatically enhanced the precision in determining the energetic ranking of different phases of molecular crystals. The developments mainly focused on providing…
We here discuss the results of 3d MonteCarlo simulations of a minimal lattice model for gelling systems. We focus on the dynamics, investigated by means of the time autocorrelation function of the density fluctuations and the particle mean…
Interacting many-particle systems can self-organize into a rich variety of crystalline structures. While symmetry provides a powerful framework for predicting whether transitions between crystal states are continuous or discontinuous,…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
We follow the structural transformation in solid C$_{70}$ from the high temperature hcp to a low temperature monoclinic phase using x-ray diffraction studies at controlled cooling-rates from 0.0033 to 0.42 K/min. Rapid cooling of the sample…
There is a growing interest in high-precision spectroscopy and frequency metrology for fundamental studies using sympathetically cooled highly charged ions (HCIs) embedded in Coulomb crystals of laser-cooled ions. In order to understand how…
Mass conservation in chemical species appears in a broad class of reaction-diffusion systems (RDs) and is known to bring about coarsening of the pattern in chemical concentration. Recent theoretical studies on RDs with mass conservation…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
In this letter, by writing the volume as a function of coordinates of atoms, we present a new constant-pressure molecular dynamics method with parameters free. This method is specially appropriate for the finite system in which the periodic…
Using molecular dynamics simulation we examine changeovers among crystal, glass, and liquid at high density in a two dimensional binary mixture. We change the ratio between the diameters of the two components and the temperature. The…
We develop a methodological framework and mathematical formulation which yields estimates of the uncertainty associated with the amounts of CO2 generated by carbonate-clays reactions (CCR) in large-scale subsurface systems to assist…
The field induced quantum phase transitions in the disorder-free and disordered samples of the spin ladder material (CH_3)_2CHNH_3Cu(Cl_{1-x}Br_x)_3 are studied using magnetic calorimetry and magnetic neutron diffraction on single crystal…
We analyze hydrodynamic simulations of turbulent, star-forming molecular clouds that are post-processed with the photo-dissociation region astrochemistry code 3D-PDR. We investigate the sensitivity of 15 commonly applied turbulence…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
We use 3D-PDR, a three-dimensional astrochemistry code for modeling photodissociation regions (PDRs), to post-process hydrodynamic simulations of turbulent, star-forming clouds. We focus on the transition from atomic to molecular gas, with…
The chiral phase transition in QCD at finite chemical potential and temperature can be characterized for small chemical potential by its curvature and the transition temperature. The curvature is accessible to QCD lattice simulations, which…
Using recent insights obtained in heavy fermion physics on the thermodynamic singularity structure associated with quantum phase transitions, we present here an experimental strategy to establish if the zero-temperature transition in the…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…