Related papers: Nucleation rates from small scale atomistic simula…
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…
Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely…
A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and…
In Part I [J. Chem. Phys. 138, 084108 (2013)] we derived a quantum transition-state theory by taking the t->0+ (short-time) limit of a new form of quantum flux-side time-correlation function containing a ring-polymer dividing surface. This…
A two-variable stochastic model for diffusion-limited nucleation is developed using a formalism derived from fluctuating hydrodynamics. The model is a direct generalization of the standard Classical Nucleation Theory. The nucleation rate…
We construct new equations of state for baryons at sub-nuclear densities for the use in core-collapse simulations of massive stars. The abundance of various nuclei is obtained together with thermodynamic quantities. A model free energy is…
By molecular dynamics simulations and free energy calculations based on Monte Carlo method, the detailed balance between Pt cluster isomers was investigated. For clusters of n<=50, stationary equilibrium is achieved in 100 ns in the…
We consider the application of Kramers theory to the microscopic calculation of rates of conformational transitions of macromolecules. The main difficulty in such an approach is to locate the transition state in a huge configuration space.…
In a recent arXiv preprint we proposed a statistical approach to the quantal effects in nucleation rate, addressed particularly to solid state physics. We now turn to transient nucleation rates incorporating either classical or quantal…
In this work we revisit the classic problem of homogeneous nucleation of a liquid droplet in a supersaturated vapor phase. We consider this at different extents of the driving force, which here is the extent of supersaturation, and…
In standard nucleation theory, the nucleation process is characterized by computing $\Delta\Omega(V)$, the reversible work required to form a cluster of volume $V$ of the stable phase inside the metastable mother phase. However, other…
Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms,…
The accuracy of rate constants calculated using transition state theory depends crucially on the correct identification of a recrossing--free dividing surface. We show here that it is possible to define such optimal dividing surface in…
A new model to calculate the rate of nucleation is formulated. This model is based on the classical nucleation theory but considers also vapor depletion around the formed embryo. As the result the free energy has to be recalculated which…
The internal dynamics of macro-molecular systems is characterized by widely separated time scales, ranging from fraction of ps to ns. In ordinary molecular dynamics simulations, the elementary time step dt used to integrate the equation of…
Nucleation phenomena are ubiquitous in nature and the presence of impurities in every real and experimental system is unavoidable. Yet numerical studies of nucleation are nearly always conducted for entirely pure systems. We have studied…
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…
Equilibrium rate theories play a crucial role in understanding rare, reactive events. However, they are inapplicable to a range of irreversible processes in systems driven far from thermodynamic equilibrium like active and biological…
Activated processes from chemical reactions up to conformational transitions of large biomolecules are hampered by barriers which are overcome only by the input of some free energy of activation. Hence, the characteristic and…
We present a consistent calculation of bubble-nucleation rates in theories of two scalar fields. Our approach is based on the notion of a coarse-grained free energy that incorporates the effects of fluctuations with momenta above a given…