Related papers: A stroll in the energy landscape
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
The free energy landscape of a protein-like chain in a fluid was studied by combining discontinuous molecular dynamics and parallel tempering. The model protein is a repeating sequence of four different beads, with interactions mimicking…
A method to reconstruct the energy landscape of small peptides is presented with reference to a 2d off--lattice model. The starting point is a statistical analysis of the configurational distances between generic minima and directly…
We present the results of molecular dynamics simulations of the extended simple point charge (SPC/E) model of water to investigate thethermodynamic and dynamic properties of stretched and supercooled water. We locate the liquid-gas…
Liquid water is well-known for its intriguing thermodynamic anomalies in the supercooled state. The phenomenological two-state models - based on the assumption of the existence of two types of competing local states (or, structures) in…
We apply a recently proposed criterion for the existence of phase transitions, which is based on the properties of the saddles of the energy landscape, to a simplified model of a system with gravitational interactions, referred to as the…
The description of activated relaxation of glassy systems in the multidimensional configurational space is a long-standing open problem. We develop a phenomenological description of the out-of-equilibrium dynamics of a model with a rough…
Energy landscapes play a crucial role in shaping dynamics of many real-world complex systems. System evolution is often modeled as particles moving on a landscape under the combined effect of energy-driven drift and noise-induced diffusion,…
The relation between saddle points of the potential of a classical many-particle system and the analyticity properties of its Boltzmann entropy is studied. For finite systems, each saddle point is found to cause a nonanalyticity in the…
Molecular dynamics simulations of SPC/E water confined in a Silica pore are presented. The simulations have been performed at different hydration levels and temperatures to study the single-particle dynamics. Due to the confinement and to…
Chemical selectivity is a phenomenon displayed by potential energy surfaces (PES) that is relevant for many organic chemical reactions whose PES feature a valley-ridge inflection point (VRI) in the region between two sequential index-1…
We continue the investigation of kinetic models of a system in contact via stochastic interactions with several spatially homogeneous thermal reservoirs at different temperatures. Considering models different from those investigated in…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We numerically study the potential energy landscape of a fragile glassy system and find that the dynamic crossover corresponding to the glass transition is actually the effect of an underlying geometric transition caused by a qualitative…
The inherent structures ({\it IS}) are the local minima of the potential energy surface or landscape, $U({\bf r})$, of an {\it N} atom system. Stillinger has given an exact {\it IS} formulation of thermodynamics. Here the implications for…
The equilibrium state of a superfluid in a rotating cylindrical vessel is a vortex crystal -- an array of vortex lines which is stationary in the rotating frame. Experimental realisations of this behaviour typically show a sequence of…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
We investigate the dynamics of a binary mixture Lennard-Jones system of different system sizes with respect to the importance of the properties of the underlying potential energy landscape (PEL). We show that the dynamics of small systems…
We present an analytical model for calculating the thermodynamic properties of monoatomic liquids using a rough potential energy surface (PES). The PES is transformed into an equivalent simple harmonic oscillator. Without employing any…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…