Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols, and monoethanolamine

The response of molecular systems to electromagnetic radiation in the microwave region (0.3–300 GHz) has been principally studied experimentally, using broadband dielectric spectroscopy. However, relaxation times corresponding to reorganisation of molecular dipoles due to their interaction with electromagnetic radiation at microwave frequencies are within the scope of modern molecular simulations. In this work, fluctuations of the total dipole moment of a molecular system, obtained through molecular dynamics simulations, are used to determine the dielectric spectra of water, a series of alcohols and glycols, and monoethanolamine. Although the force fields employed in this study have principally been developed to describe thermodynamic properties, most them give fairly good predictions of this dynamical property for these systems. However, the inaccuracy of some models and the long simulation times required for the accurate estimation of the static dielectric constant can sometimes be problematic. We show that the use of the experimental value for the static dielectric constant in the calculations, instead of the one predicted by the different models, yields satisfactory results for the dielectric spectra, and hence the heat absorbed from microwaves, avoiding the need for extraordinarily long simulations or re-calibration of molecular models

The self-referential method for linear rigid bodies : application to hard and Lennard-Jones dumbbells

The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N2 and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust

Decoding Gobekli Tepe with archaeoastronomy: What does the fox say?

We have interpreted much of the symbolism of Göbekli Tepe in terms of astronomical events. By matching low-relief carvings on some of the pillars at Göbekli Tepe to star asterisms we find compelling evidence that the famous ‘Vulture Stone’ is a date stamp for 10950 BC ± 250 yrs, which corresponds closely to the proposed Younger Dryas event, estimated at 10890 BC. We also find evidence that a key function of Göbekli Tepe was to observe meteor showers and record cometary encounters. Indeed, the people of Göbekli Tepe appear to have had a special interest in the Taurid meteor stream, the same meteor stream that is proposed as responsible for the Younger-Dryas event. Is Göbekli Tepe the ‘smoking gun’ for the Younger-Dryas cometary encounter, and hence for coherent catastrophism

The self-referential method combined with thermodynamic integration

The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this previous work. For the small system sizes studied, this technique is about 100 times more efficient than the parameter hopping technique used previously

The cluster vapour to cluster solid transition

Until now, depletion induced transitions have been the hallmark of multicomponent systems only. Monte Carlo simulations reveal a depletion-induced phase transition from cluster vapor to cluster solid in a one-component fluid with competing short range and long range interactions. This confirms a prediction made by earlier theoretical work. Analysis of renormalized cluster-cluster and cluster-vapor interactions suggest that a cluster liquid is also expected within a very narrow range of model parameters. These insights could help identify the mechanisms of clustering in experiments and assist the design of colloidal structures through engineered self-assembly

Molecular dynamics investigation of the influence of the hydrogen bond network of water/ethanol mixtures on dielectric spectra

The dielectric response of fluids to electromagnetic radiation in the microwave region originates from processes occurring at the molecular level. Understanding these processes in more detail is relevant to many fields, such as microwave heating, fluid mixing, and separation technologies. In this work, we use molecular dynamics simulations to study the dielectric spectra of ethanol/water mixtures. We compare our predictions with experimental results at different compositions. We show how the dielectric response can be estimated to a high level of accuracy using three dielectric relaxations: a dominant and slower process at microwave frequencies and two faster processes. A deeper study of the dynamics of the hydrogen bond network formed in these systems reveals how collective processes between the individual species are the origin of the final dielectric response. Our results agree with the "wait-and-switch" mechanism, which describes the dynamics of the hydrogen bond network as the combination of two processes: the fast breakage and formation of individual hydrogen bonds and the subsequent reorganization of the entire network once this process becomes energetically favorable. Since the dielectric response is related to dipole reorientations in the system, it is directly linked to these mechanisms

The Extreme Microlensing Event OGLE-2007-BLG-224: Terrestrial Parallax Observation of a Thick-Disk Brown Dwarf

Parallax is the most fundamental technique to measure distances to astronomical objects. Although terrestrial parallax was pioneered over 2000 years ago by Hipparchus (ca. 140 BCE) to measure the distance to the Moon, the baseline of the Earth is so small that terrestrial parallax can generally only be applied to objects in the Solar System. However, there exists a class of extreme gravitational microlensing events in which the effects of terrestrial parallax can be readily detected and so permit the measurement of the distance, mass, and transverse velocity of the lens. Here we report observations of the first such extreme microlensing event OGLE-2007-BLG-224, from which we infer that the lens is a brown dwarf of mass M=0.056 +- 0.004 Msun, with a distance of 525 +- 40 pc and a transverse velocity of 113 +- 21 km/s. The velocity places the lens in the thick disk, making this the lowest-mass thick-disk brown dwarf detected so far. Follow-up observations may allow one to observe the light from the brown dwarf itself, thus serving as an important constraint for evolutionary models of these objects and potentially opening a new window on sub-stellar objects. The low a priori probability of detecting a thick-disk brown dwarf in this event, when combined with additional evidence from other observations, suggests that old substellar objects may be more common than previously assumed.Comment: ApJ Letters, in press, 15 pages including 2 figure