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We use a statistical thermodynamic approach to determine the composition of clathrate hydrates which may form from a multiple compound gas whose composition is similar to that of Titanâ€™s atmosphere. Assuming that noble gases are initially present in this gas phase, we calculate the ratios of xenon, krypton and argon to species trapped in clathrate hydrates.â€¦ (More)

- Vincent Ballenegger, J Paul Hansen
- The Journal of chemical physics
- 2005

The dielectric response of a simple model of a polar fluid near neutral interfaces is examined by a combination of linear response theory and extensive molecular dynamics simulations. Fluctuation expressions for a local permittivity tensor epsilon(r) are derived for planar and spherical geometries, based on the assumption of a purely local relationshipâ€¦ (More)

We study the electrical susceptibility of a hydrogen gas at equilibrium, partially ionized by thermal excitations. The gas is described as a quantum plasma of point protons and electrons, interacting via the Coulomb potential. Using the newly developped diagrammatical technique of screened cluster expansions, we calculate exactly the wavenumberdependentâ€¦ (More)

- Juan J. CerdÃ , Vincent Ballenegger, Olaf K. Lenz, C. W. Mattias Holm
- The Journal of chemical physics
- 2008

An extension to the P(3)M algorithm for electrostatic interactions is presented that allows to efficiently compute dipolar interactions in periodic boundary conditions. Theoretical estimates for the root-mean-square error of the forces, torques, and the energy are derived. The applicability of the estimates is tested and confirmed in several numericalâ€¦ (More)

- Vincent Ballenegger, Axel Arnold, Joan J. CerdÃ
- The Journal of chemical physics
- 2009

We introduce a regularization procedure to define electrostatic energies and forces in a slab system of thickness h that is periodic in two dimensions and carries a net charge. The regularization corresponds to a neutralization of the system by two charged walls and can be viewed as the extension to the two-dimensional (2D)+h geometry of the neutralizationâ€¦ (More)

In this paper, we use a statistical thermodynamic approach to quantify the efficiency with which clathrates on the surface of Titan trap noble gases. We consider different values of the Ar, Kr, Xe, CH4, C2H6 and N2 abundances in the gas phase that may be representative of Titanâ€™s early atmosphere. We discuss the effect of the various parameters that areâ€¦ (More)

â€“ A statistical mechanics expression is derived for the space-dependent dielectric permittivity of a polar solvent near an interface. The asymptotic behaviour of this local per-mittivity is calculated in the low density limit, near a planar interface. The potential of mean force between two ions is shown to agree with the prediction of macroscopicâ€¦ (More)

We consider the hydrogen quantum plasma in the Saha regime, where it almost reduces to a partially ionized atomic gas. We briefly review the construction of systematic expansions of thermodynamical functions beyond Saha theory, which describes an ideal mixture of ionized protons, ionized electrons and hydrogen atoms in their ground-state. Thanks to theâ€¦ (More)

- Vincent Ballenegger, Joan J. CerdÃ , C. W. Mattias Holm
- Journal of chemical theory and computation
- 2012

We demonstrate explicitly how the two seemingly different particle mesh Ewald methods, the smooth particle mesh Ewald (SPME) and the particle-particle particle mesh (P3M), can be mathematically transformed into each other. This allows us in particular to convert the error estimate of the P3M method in the energy-conserving scheme (also known as "P3M withâ€¦ (More)

- Joan J. CerdÃ , Vincent Ballenegger, C. W. Mattias Holm
- The Journal of chemical physics
- 2011

The interlaced and non-interlaced versions of the dipolar particle-particle particle-mesh (P(3)M) method implemented using the analytic differentiation scheme (AD-P(3)M) are presented together with their respective error estimates for the calculation of the forces, torques, and energies. Expressions for the optimized lattice Green functions, and for theâ€¦ (More)