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 Gravitation in the Solar System with Radio Science experiments

The laws of gravitation have been tested for a long time with steadily improving precision, leading at some moment of time to paradigmatic evolutions. Pursuing this continual effort is of great importance for science. In this communication, we focus on Solar System tests of gravity and more precisely on possible tests that can be performed with radio science observations (Range and Doppler). After briefly reviewing the current tests of gravitation at Solar System scales, we give motivations to continue such experiments. In order to obtain signature and estimate the amplitude of anomalous signals that could show up in radio science observables because of modified gravitational laws, we developed a new software that simulates Range/Doppler signals. We present this new tool that simulates radio science observables directly from the space-time metric. We apply this tool to the Cassini mission during its cruise from Jupiter to Saturn and derive constraints on the parameters entering alternative theories of gravity beyond the standard Parametrized Post Newtonian theory.Comment: proceedings of SF2A 2011 - minor changes (typos corrected - references updated

General post-Minkowskian expansion of time transfer functions

Modeling most of the tests of general relativity requires to know the function relating light travel time to the coordinate time of reception and to the spatial coordinates of the emitter and the receiver. We call such a function the reception time transfer function. Of course, an emission time transfer function may as well be considered. We present here a recursive procedure enabling to expand each time transfer function into a perturbative series of ascending powers of the Newtonian gravitational constant $G$ (general post-Minkowskian expansion). Our method is self-sufficient, in the sense that neither the integration of null geodesic equations nor the determination of Synge's world function are necessary. To illustrate the method, the time transfer function of a three-parameter family of static, spherically symmetric metrics is derived within the post-linear approximation.Comment: 10 pages. Minor modifications. Accepted in Classical and Quantum Gravit

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

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

INPOP08, a 4-D planetary ephemeris: From asteroid and time-scale computations to ESA Mars Express and Venus Express contributions

The latest version of the planetary ephemerides developed at the Paris Observatory and at the Besancon Observatory is presented here. INPOP08 is a 4-dimension ephemeris since it provides to users positions and velocities of planets and the relation between TT and TDB. Investigations leading to improve the modeling of asteroids are described as well as the new sets of observations used for the fit of INPOP08. New observations provided by the European Space Agency (ESA) deduced from the tracking of the Mars Express (MEX) and Venus Express (VEX) missions are presented as well as the normal point deduced from the Cassini mission. We show the huge impact brought by these observations in the fit of INPOP08, especially in terms of Venus, Saturn and Earth-Moon barycenter orbits.Comment: 14 pages. submitted to A&A. accepted in A&

Normal transport properties for a classical particle coupled to a non-Ohmic bath

We study the Hamiltonian motion of an ensemble of unconfined classical particles driven by an external field F through a translationally-invariant, thermal array of monochromatic Einstein oscillators. The system does not sustain a stationary state, because the oscillators cannot effectively absorb the energy of high speed particles. We nonetheless show that the system has at all positive temperatures a well-defined low-field mobility over macroscopic time scales of order exp(-c/F). The mobility is independent of F at low fields, and related to the zero-field diffusion constant D through the Einstein relation. The system therefore exhibits normal transport even though the bath obviously has a discrete frequency spectrum (it is simply monochromatic) and is therefore highly non-Ohmic. Such features are usually associated with anomalous transport properties