SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range

In this work, we develop coarse-grained (CG) force fields for water, where the effective CG intermolecular interactions between particles are estimated from an accurate description of the macroscopic experimental vapour-liquid equilibria data by means of a molecular-based equation of state. The statistical associating fluid theory for Mie (generalised Lennard-Jones) potentials of variable range (SAFT-VR Mie) is used to parameterise spherically symmetrical (isotropic) force fields for water. The resulting SAFT-γ CG models are based on the Mie (8-6) form with size and energy parameters that are temperature dependent; the latter dependence is a consequence of the angle averaging of the directional polar interactions present in water. At the simplest level of CG where a water molecule is represented as a single bead, it is well known that an isotropic potential cannot be used to accurately reproduce all of the thermodynamic properties of water simultaneously. In order to address this deficiency, we propose two CG potential models of water based on a faithful description of different target properties over a wide range of temperatures: our CGW1-vle model is parameterised to match the saturated-liquid density and vapour pressure; our other CGW1-ift model is parameterised to match the saturated-liquid density and vapour-liquid interfacial tension. A higher level of CG corresponding to two water molecules per CG bead is also considered: the corresponding CGW2-bio model is developed to reproduce the saturated-liquid density and vapour-liquid interfacial tension in the physiological temperature range, and is particularly suitable for the large-scale simulation of bio-molecular systems. A critical comparison of the phase equilibrium and transport properties of the proposed force fields is made with the more traditional atomistic models

Testing Lorentz symmetry with Lunar Laser Ranging

Lorentz symmetry violations can be parametrized by an effective field theory framework that contains both general relativity and the standard model of particle physics called the standard-model extension (SME). We present new constraints on pure gravity SME coefficients obtained by analyzing lunar laser ranging (LLR) observations. We use a new numerical lunar ephemeris computed in the SME framework and we perform a LLR data analysis using a set of 20721 normal points covering the period of August, 1969 to December, 2013. We emphasize that linear combination of SME coefficients to which LLR data are sensitive and not the same as those fitted in previous postfit residuals analysis using LLR observations and based on theoretical grounds. We found no evidence for Lorentz violation at the level of $10^{-8}$ for $\bar{s}^{TX}$, $10^{-12}$ for $\bar{s}^{XY}$ and $\bar{s}^{XZ}$, $10^{-11}$ for $\bar{s}^{XX}-\bar{s}^{YY}$ and $\bar{s}^{XX}+\bar{s}^{YY}-2\bar{s}^{ZZ}-4.5\bar{s}^{YZ}$ and $10^{-9}$ for $\bar{s}^{TY}+0.43\bar{s}^{TZ}$. We improve previous constraints on SME coefficient by a factor up to 5 and 800 compared to postfit residuals analysis of respectively binary pulsars and LLR observations

Testing Lorentz symmetry with planetary orbital dynamics

Planetary ephemerides are a very powerful tool to constrain deviations from the theory of General Relativity using orbital dynamics. The effective field theory framework called the Standard-Model Extension (SME) has been developed in order to systematically parametrize hypothetical violations of Lorentz symmetry (in the Standard Model and in the gravitational sector). In this communication, we use the latest determinations of the supplementary advances of the perihelia and of the nodes obtained by planetary ephemerides analysis to constrain SME coefficients from the pure gravity sector and also from gravity-matter couplings. Our results do not show any deviation from GR and they improve current constraints. Moreover, combinations with existing constraints from Lunar Laser Ranging and from atom interferometry gravimetry allow us to disentangle contributions from the pure gravity sector from the gravity-matter couplings.Comment: 12 pages, 2 figures, version accepted for publication in Phys. Rev.

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

A generalization of the recent version of the statistical associating fluid theory for variable range Mie potentials [Lafitte et al., J. Chem. Phys. 139, 154504 (2013)] is formulated within the framework of a group contribution approach (SAFT-γ Mie). Molecules are represented as comprising distinct functional (chemical) groups based on a fused heteronuclear molecular model, where the interactions between segments are described with the Mie (generalized Lennard-Jonesium) potential of variable attractive and repulsive range. A key feature of the new theory is the accurate description of the monomeric group-group interactions by application of a high-temperature perturbation expansion up to third order. The capabilities of the SAFT-γ Mie approach are exemplified by studying the thermodynamic properties of two chemical families, the n-alkanes and the n-alkyl esters, by developing parameters for the methyl, methylene, and carboxylate functional groups (CH3, CH2, and COO). The approach is shown to describe accurately the fluid-phase behavior of the compounds considered with absolute average deviations of 1.20% and 0.42% for the vapor pressure and saturated liquid density, respectively, which represents a clear improvement over other existing SAFT-based group contribution approaches. The use of Mie potentials to describe the group-group interaction is shown to allow accurate simultaneous descriptions of the fluid-phase behavior and second-order thermodynamic derivative properties of the pure fluids based on a single set of group parameters. Furthermore, the application of the perturbation expansion to third order for the description of the reference monomeric fluid improves the predictions of the theory for the fluid-phase behavior of pure components in the near-critical region. The predictive capabilities of the approach stem from its formulation within a group-contribution formalism: predictions of the fluid-phase behavior and thermodynamic derivative properties of compounds not included in the development of group parameters are demonstrated. The performance of the theory is also critically assessed with predictions of the fluid-phase behavior (vapor-liquid and liquid-liquid equilibria) and excess thermodynamic properties of a variety of binary mixtures, including polymer solutions, where very good agreement with the experimental data is seen, without the need for adjustable mixture parameters

Constraints on SME Coefficients from Lunar Laser Ranging, Very Long Baseline Interferometry, and Asteroid Orbital Dynamics

Lorentz symmetry violations can be parametrized by an effective field theory framework that contains both General Relativity and the Standard Model of particle physics, called the Standard-Model Extension or SME. We consider in this work only the pure gravitational sector of the minimal SME. We present new constraints on the SME coefficients obtained from lunar laser ranging, very long baseline interferometry, and planetary motions

Radioscience simulations in General Relativity and in alternative theories of gravity

In this communication, we focus on the possibility to test GR with radioscience experiments. We present a new software that in a first step simulates the Range/Doppler signals directly from the space time metric (thus in GR and in alternative theories of gravity). In a second step, a least-squares fit of the involved parameters is performed in GR. This software allows one to get the order of magnitude and the signature of the modifications induced by an alternative theory of gravity on radioscience signals. As examples, we present some simulations for the Cassini mission in Post-Einsteinian gravity and with the MOND External Field Effect.Comment: 4 pages; Proceedings of "Les Rencontres de Moriond 2011 - Gravitation session