A new density-functional theory is developed for representing the structural and thermodynamic properties of Lennard-Jones fluids by unifying the modified fundamental measure theory for the short-range repulsion and the first-order mean-spherical approximation ~FMSA! via the energy route for the attractive part of the intermolecular potential. This theory significantly improves the conventional...

We characterize the circular periodic solutions of the generalized Lennard–Jones Hamiltonian system with two particles in Rn, and we analyze what of these periodic solutions can be continued to periodic solutions of the anisotropic generalized Lennard–Jones Hamiltonian system. We also characterize the periods of antiperiodic solutions of the generalized Lennard–Jones Hamiltonian system on R2n, ...

Increasingly, it is recognized that new automated forms of analysis are required to understand the high-dimensional output obtained from atomistic simulations. Recently, we introduced a new dimensionality reduction algorithm, sketch-map, that was designed specifically to work with data from molecular dynamics trajectories. In what follows, we provide more details on how this algorithm works and...

We study the propagation of solitons along the hydrogen bonds of an alpha helix. Modeling the hydrogen and peptide bonds with Lennard-Jones potentials, we show that the solitons can appear spontaneously and have long lifetimes. Remarkably, even if no explicit solution is known for the Lennard-Jones potential, the solitons can be characterized analytically with a good quantitative agreement usin...

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. 131, 234504 (2009)] showed that strongly correlating liquids have "isomorphs," which are curves in the phase diagram alo...

Lennard-Jones parameters for use in combustion modeling, as transport parameters and in pressure-dependent rate-coefficient calculations as collision rate parameters, are calculated from accurate full-dimensional intermolecular potentials. Several first-principles theoretical methods are considered. In the simplest approach, the intermolecular potential is isotropically averaged and used to det...