In this paper we start with Meyer-Ter-Vehn isobaric fusion model and try to reconstruct all equations by introducing a dimensionless variable ?i=ri/Rm. Then we investigate the proper sets of spark confinement parameter and temperature {Hs,Ts} which satisfy ignition conditions of spark ignition in deuterium-tritium (DT) equimolar mixture in terms of isentrope parameter, ?, implosion velocity, Ui...

a saddle point variational (spv ) method was applied to the dirac equation as an example of a fully relativistic equation with both negative and positive energy solutions. the effect of the negative energy states was mitigated by maximizing the energy with respect to a relevant parameter while at the same time minimizing it with respect to another parameter in the wave function. the cornell pot...

The Jones-Wenzl idempotents of the Temperley-Lieb algebra are celebrated elements defined over characteristic zero and for generic loop parameter. Given a pointed field (R,δ), we extend existing results Burrull, Libedinsky Sentinelli to determine recursive form describing projective cover trivial TLnR(δ)-module.

The insertion of solvent particles in molecular dynamics simulations of complex fluids is required in many situations involving open systems, but this challenging task has been scarcely explored in the literature. We propose a simple and fast algorithm ~USHER! that inserts the new solvent particles at locations where the potential energy has the desired prespecified value. For instance, this va...

The interfacial free energy between a crystal and a fluid, γcf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring γcf experimentally, computer simulations are often used to study the crystal-fluid interface. Here, we present a novel simulation methodology for the calculation of γcf. The methodology consists in using ...

Using the Lennard-Jones (12-6) potential, a new equation of state is obtained that can predict properties of both gases and liquids relatively well. This equation of state is given as (Z-a)V2=(A/V2)-B, where Z is the compressibility factor, A and B are constants, and a is an adjustable parameter that depends on the temperature, volume and the nature of the fluid, and i...

Strategies involving smoothing of the objective function have been used to help solve difficult global optimization problems arising in molecular chemistry. This paper proposes a new smoothing approach and examines some basic issues in smoothing for molecular configuration problems. We first propose a new, simple algebraic way of smoothing the Lennard-Jones energy function, which is an importan...

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 NV T 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 al...

Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy functions using data various origin. Our allows propagating uncertainty finite trajectories to automatically performing with respect simulation parameters. Furthe...