Related papers: Finite-temperature stability of hydrocarbons: full…
We report clear finite size effects in the specific heat and in the relaxation times of a model glass former at temperatures considerably smaller than the Mode Coupling transition. A crucial ingredient to reach this result is a new Monte…
A recent description of an exact map for the equilibrium structure and thermodynamics of a quantum system onto a corresponding classical system is summarized. Approximate implementations are constructed by pinning exact limits (ideal gas,…
Clathrate hydrates are vital in energy research and environmental applications. Understanding their stability is crucial for harnessing their potential. In this work, we employ direct coexistence simulations to study finite-size effects in…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
Phase transition in fullerenes C60 and C240 are investigated by means of constant-temperature molecular dynamics simulations. In the phase transition region, the assembly (and fragmentation) of the C60 cage from (and to) the gaseous state…
The ability to accurately predict the finite temperature properties of realistic quantum solids is central to uncovering new phases and engineering materials with novel properties. Nonetheless, there remain comparatively few many-body…
The effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the…
We examine different models and methods for studying finite-temperature magnetic hysteresis in nanoparticles and ultrathin films. This includes micromagnetic results for the hysteresis of a single magnetic nanoparticle which is misaligned…
We use quantum Monte Carlo (QMC) simulations to study the combined effects of harmonic confinement and temperature for bosons in a two dimensional optical lattice. The scale invariant, finite temperature, state diagram is presented for the…
Molecular dynamics simulations are performed for a supercooled simple liquid with changing the system size from N=108 to $10^4$ to examine possible finite-size effects. Although almost no systematic deviation is detected in the static pair…
We analyze the finite-temperature effects on the phase diagram describing the insulating properties of interacting 1D bosons in a quasi-periodic lattice. We examine thermal effects by comparing experimental results to exact diagonalization…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
By using the self-consistent Hartree-Fock-Bogoliubov-Popov theory, we present a detailed study of the mean-field stability of spherically trapped Bose-Fermi mixtures at finite temperature. We find that, by increasing the temperature, the…
A quantum system of N Coulomb charges confined within a harmonic trap is considered over a wide range of densities and temperatures. A recently described construction of an equivalent classical system is applied in order to exploit the…
A detailed discussion of the coherent and incoherent dynamic structure function of the free Fermi gas at finite temperature is presented. Their behavior and evolution with the momentum transfer and the temperature is analyzed, while…
By developing a two-dimensional (2D) full quantum simulation, the attributes of carbon nanotube field-effect transistors (CNTFETs) in different temperatures have been comprehensively investigated. Simulations have been performed by…
In this work, the effects of finite size on the determination of the three-phase coexistence temperature ($T_3$) of carbon dioxide (CO$_2$) hydrate have been studied by molecular dynamic simulations and using the direct coexistence…
We report the results of Monte Carlo simulations investigating the effect of a spherical confinement within a simple model for a flexible homopolymer. We use the parallel tempering method combined with multi-histogram reweighting analysis…
We study finite-temperature properties of strongly interacting fermions in the honeycomb lattice using numerical linked-cluster expansions and determinantal quantum Monte Carlo simulations. We analyze a number of thermodynamic quantities,…
Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…