Related papers: Systematic Coarse-Graining in Nucleation Theory
The nucleation rate derived in the classical theory contains at least one undetermined parameter, which may be expressed in terms of the Langer first-principles theory. But the uncertainties in the accounting for fluctuation modes, which…
Reliable predictions of weak rapid neutron capture ($\textit{r}$-process) abundances require a systematic treatment of nuclear physics uncertainties, especially neutron capture rates far from stability. We employ new neutron capture rates…
The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice.…
The most interesting step of condensation is the cluster formation up to the critical size. In a closed system, this is an instationary process, as the vapour is depleted by the emerging liquid phase. This imposes a limitation on direct…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
The emergence upon cooling of an ordered solid phase from a liquid is a remarkable example of self-assembly, which has also major practical relevance. Here, we use a recently developed committor-based enhanced sampling method [Kang et al.,…
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normally bond lengths, but also possibly bond angles. However, as…
A simple statistical model in terms of light-front kinematic variables is used to explain the nuclear EMC effect in the range $x \in [0.2,~0.7]$, which was constructed by us previously to calculate the parton distribution functions (PDFs)…
In many systems in condensed matter physics and quantum field theory, first order phase transitions are initiated by the nucleation of bubbles of the stable phase. Traditionally, this process is described by the semiclassical nucleation…
Properties of equilibrated nucleon system are studied within the Ultra-relativistic Quantum Molecular Dynamics (UrQMD) transport model. The UrQMD calculations are done within a finite box with periodic boundary conditions. The system…
We determine the nucleation rates of hard spheres using brute-force molecular dynamics simulations. We overcome nucleation barriers of up to $28 k_B T$, leading to a rigorous test of nucleation rates obtained from rare-event methods and…
In nuclear fusion and fission, fluctuation and dissipation arise due to the coupling of collective degrees of freedom with internal excitations. Close to the barrier, both quantum, statistical and non-Markovian effects are expected to be…
Accurate estimate of nucleation rate is crucial for the study of ice nucleation and ice-promoting/anti-freeze strategies. Within the framework of Classical Nucleation Theory (CNT), the estimate of ice nucleation rate is very sensitive to…
Stochastic modelling of complex systems plays an essential, yet often computationally intensive role across the quantitative sciences. Recent advances in quantum information processing have elucidated the potential for quantum simulators to…
We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…
A simple numerical model which calculates the kinetics of crystallization involving randomly distributed nucleation and isotropic growth is presented. The model can be applied to different thermal histories and no restrictions are imposed…
The evaluation of the sub-saturation nuclear equation of state at finite temperature requires a proper state counting of the internal partition sum of nuclei which are immersed in the background of their continuum states. This classical…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
We summarize recent work on the consistent calculation of bubble-nucleation rates. Our approach is based on the notion of a real coarse-grained potential. The bubble-nucleation rate is calculated through an expansion around the…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…