相关论文: Homogeneous TIP4P/2005 ice nucleation at low super…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
Realistic nucleon-nucleon interaction induce correlations to the nuclear many-body system which lead to a fragmentation of the single-particle strength over a wide range of energies and momenta. We address the question of how this…
We develop a model free energy from an expansion that basically includes graphs without loops. From this calculation, we derive the temperature dependence of the density (or specific volume), the typical time scale of the…
A long controversy of ice lensing exists in the research of frost heave. By elucidating the mechanical and thermodynamics equilibria at the interface, we present the thermodynamics of the water/ice interface from macroscale to microscale…
We have studied the structure and free energy landscape of a semi-flexible lattice-polymer in the presence of a surface. At low temperatures coexistence of two-dimensional integer-folded crystals is observed. As the temperature is increased…
The goal of these lecture notes is to review the problem of free energy minimization as a unified framework underlying the definition of maximum entropy modelling, generalized Bayesian inference, learning with latent variables, statistical…
In simulations of the 2D Ising model, we examine heterogeneous nucleation induced by a small impurity consisting of a line of $l$ fixed spins. As $l$ increases, we identify a limit of stability beyond which the metastable phase is not…
A mesoscopic model is proposed to explain the anomalous dynamics in a supercooled liquid as its glass transition temperature is approached from above. The model is based on the assumption of $\beta$ organized $\alpha$ process, with the…
A number of crystal structures of water have been `superheated' in Monte Carlo simulations. Two well known models for water were considered; namely the TIP4P model and the SPC/E model. By comparing the fluid-solid coexistence temperature to…
We provide a fully analytical microscopic theory for the proton correlations in water ice $I_h$. We compute the full diffuse elastic neutron scattering structure factor, which we find to be in excellent quantitative agreement with Monte…
We use a free energy functional theory to elucidate general properties of heterogeneously ordering, fast folding proteins, and we test our conclusions with lattice simulations. We find that both structural and energetic heterogeneity can…
A thermal activation model to describe the plasticity of bulk metallic glasses (Derlet and Maa\ss, Phil. Mag. 2013, DOI: 10.1080/14786435.2013.826396) which uses a distribution of barrier energies and some aspects of under-cooled liquid…
In this paper, we report dynamic Monte Carlo simulations of melting and crystallization in a single-chain system. Their free energy barriers are calculated by the umbrella sampling method and can be described well by a simple expression…
We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires…
We describe a comprehensive model for the formation and morphological development of atmospheric ice crystals growing from water vapor, also known as snow crystals. Our model derives in part from empirical measurements of the intrinsic ice…
Nucleation in small volumes of water has garnered renewed interest due to the relevance of pore condensation and freezing under conditions of low partial pressures of water, such as in the upper troposphere. Molecular simulations can in…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
The Classical Nucleation Theory allegedly fails to describe the temperature dependence of the homogeneous crystal nucleation rates below the temperature of maximum nucleation, $T_{\mathrm{max}}$. Possible explanations for this suspected…
An equation of state is presented for the thermodynamic properties of cold and supercooled water. It is valid for temperatures from the homogeneous ice nucleation temperature up to 300 K and for pressures up to 400 MPa, and can be…
We show that the Random Energy Model has interesting rejuvenation properties in its frozen phase. Different `susceptibilities' to temperature changes, for the free-energy and for other (`magnetic') observables, can be computed exactly.…