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Blog Archives
$1000 SNOOK PRIZES FOR 2021: The Information Dimensions of a Two-Dimensional Baker Map
The fractal information dimension can be computed in three ways: (1) mapping points, (2) mapping regions (two-dimensional areas here), and (3) applying the Kaplan-Yorke conjecture. For the simplest nonequilibrium Baker N2 Map these three approaches can give different results. A pedagogical explor ...
Ion Distributions in Water/Graphene Interface: A Molecular Dynamics Study
Classical Molecular Dynamics (MD) with non-polarizable force field is used to quantify the ions’ size effect on the confined electrolyte solution’s structure and dynamics by considering the series of sodium halides (NaX with X = F, Cl, Br, and I). Ions and water transport were simulated throu ...
What is Liquid? [in two dimensions]
We consider the practicalities of defining, simulating, and characterizing “Liquids” from a pedagogical standpoint based on atomistic computer simulations. For simplicity and clarity we study two-dimensional systems throughout. In addition to the infinite-ranged Lennard-Jones 12/6 potential w ...
Time-Symmetry Breaking in Hamiltonian Mechanics. Part II. A Memoir for Berni Julian Alder [1925–2020]
This memoir honors the late Berni Julian Alder, who inspired both of us with his pioneering development of molecular dynamics. Berni’s work with Tom Wainwright, described in the 1959 Scientific American [1], brought Bill to interview at Livermore in 1962. Hired by Berni, Bill enjoyed over 40 ye ...
Improvements to the two-phase sandwich method for calculating the melting points of pure metals
The thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations. An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefully elaborated methodology. In this paper, an improved two-phase sandwich ...
Dissipative Particle Dynamics via Molecular Dynamics
We demonstrate that the main features of DPD may be obtained using molecular dynamics employing a determin- istic thermostat. This apparent isomorphism holds as long as the MD pair potentials are sufficiently smooth a ...
Deviations From Classical Hydrodynamic Theory in Highly Confined Planar Poiseuille Flow of a Polymer Solution
The behaviour of polymer solutions in highly confined geometries remains a subject of interest in rheology and fluid dynamics. In this paper, we investigate how well the classical hydrodynamic description based on the ...
Transient Heat Flow in a One-component Lennard-Jones/spline Fluid. A Non-equilibrium Molecular Dynamics Study
A one-component Lennard-Jones/spline fluid at equilibrium was perturbed by a sudden change of the temperature at one of the system’s boundaries. The system’s response was determined by non-equilibrium molecular dynamics (NEMD). The results show that heat was transported by two mechanisms: (1) ...
Simulation of Ionic Copolymers by Molecular Dynamics
Using GROMACS (a molecular dynamics package) we simulate ionic copolymers and compare the numerical results with those obtained by the lattice Monte Carlo simulations. While the results are qualitatively similar for both methods, the simulation times are significantly longer for the molecular dyn ...
Yokohama to Ruby Valley: Around the World in 80 Years. II.
We two had year-long research leaves in Japan, working together fulltime with several Japanese plus Tony De Groot back in Livermore and Harald Posch in Vienna. We summarize a few of the high spots from that very productive year (1989-1990), followed by an additional fifteen years’ work in Liver ...