Related papers: Locally preferred structure in simple atomic liqui…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
Multicanonical ensemble sampling simulations have been performed to calculate the phase diagram of a Lennard-Jones fluid embedded in a fractal random matrix generated through diffusion limited cluster aggregation. The study of the system at…
Three structural populations with distinct average mobility are identified within an equilibrium two-dimensional Lennard-Jones fluid simulated via molecular dynamics at a constant temperature and varying density. Quantifying the structure…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
We describe the topological cluster classification (TCC) algorithm. The TCC detects local structures with bond topologies similar to isolated clusters which minimise the potential energy for a number of monatomic and binary simple liquids…
By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation…
Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
Solvation of small and large clusters are studied by simulation, considering a range of solvent-solute attractive energy strengths. Over a wide range of conditions, both for solvation in the Lennard-Jones liquid and in the SPC model of…
Paradigmatic model systems, which are used to study the mechanical response of matter, are random networks of point-atoms, random sphere packings, or simple crystal lattices, all of these models assume central-force interactions between…
Investigating thermodynamic properties of liquid-solid transitions of flexible homopolymers with elastic bonds by means of multicanonical Monte Carlo simulations, we find crystalline conformations that resemble ground-state structures of…
The inherent structure approach, wherein thermodynamic and structural changes in glass forming liquids are analyzed in terms of local potential energy minima that the liquid samples, has recently been applied extensively to the study of…
Framing the glass formation within standard statistical mechanics is an outstanding problem of condensed matter theory. To provide new insight, we investigate the structural properties of the Lennard-Jones fluid in the very-low temperature…
The correlation between local structure and the propensity for structural rearrangements has been widely investigated in glass forming liquids and glasses. In this paper we use the excess two-body entropy $S_2$ and tetrahedrality $\n_{tet}$…
Pair distributions of fluids confined between two surfaces at close distance are of fundamental importance for a variety of physical, chemical, and biological phenomena, such as interactions between macromolecules in solution, surface…
The local structure of liquid water plays a key role in determining the anomalous properties of water. We run all-atom simulations for three microscopic water models, and use multiple order parameters to analyse the local structure of…
In this chapter the physical aspects of the global optimization of the geometry of atomic clusters are elucidated. In particular, I examine the structural principles that determine the nature of the lowest-energy structure, the physical…
A relation $\mathcal{M}_{\mathrm{SHS}\to\mathrm{LJ}}$ between the set of non-isomorphic sticky hard sphere clusters $\mathcal{M}_\mathrm{SHS}$ and the sets of local energy minima $\mathcal{M}_{LJ}$ of the $(m,n)$-Lennard-Jones potential…
In two-dimensional Lennard-Jones glasses, mechanical probing reveals that local yield surfaces are dominated by regions with a positive second derivative of the yield stress with respect to the loading angle. Each feature corresponds to a…