Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain

Using computer simulations of over 100,000 atoms, the mechanism for the hydrophobic collapse of an idealized hydrated chain is obtained. This is done by coarse-graining the atomistic water molecule positions over 129,000 collective variables that represent the water density field and then using the string method in these variables to compute the minimum free energy pathway (MFEP) for the collapsing chain. The dynamical relevance of the MFEP (i.e. its coincidence with the mechanism of collapse) is validated a posteriori using conventional molecular dynamics trajectories. Analysis of the MFEP provides atomistic confirmation for the mechanism of hydrophobic collapse proposed by ten Wolde and Chandler. In particular, it is shown that lengthscale-dependent hydrophobic dewetting is the rate-limiting step in the hydrophobic collapse of the considered chain.Comment: 11 pages, 7 figures, including supporting informatio

Spin-torque switching: Fokker-Planck rate calculation

We describe a new approach to understanding and calculating magnetization switching rates and noise in the recently observed phenomenon of "spin-torque switching". In this phenomenon, which has possible applications to information storage, a large current passing from a pinned ferromagnetic (FM) layer to a free FM layer switches the free layer. Our main result is that the spin-torque effect increases the Arrhenius factor $\exp(-E/kT)$ in the switching rate, not by lowering the barrier $E$, but by raising the effective spin temperature $T$. To calculate this effect quantitatively, we extend Kramers' 1940 treatment of reaction rates, deriving and solving a Fokker-Planck equation for the energy distribution including a current-induced spin torque of the Slonczewski type. This method can be used to calculate slow switching rates without long-time simulations; in this Letter we calculate rates for telegraph noise that are in good qualitative agreement with recent experiments. The method also allows the calculation of current-induced magnetic noise in CPP (current perpendicular to plane) spin valve read heads.Comment: 11 pages, 8 figures, 1 appendix Original version in Nature format, replaced by Phys. Rev. Letters format. No substantive change

Limits On Planets Around Pulsating White Dwarf Stars

We present limits on planetary companions to pulsating white dwarf stars. A subset of these stars exhibit extreme stability in the period and phase of some of their pulsation modes; a planet can be detected around such a star by searching for periodic variations in the arrival time of these pulsations. We present limits on companions greater than a few Jupiter masses around a sample of 15 white dwarf stars as part of an ongoing survey. One star shows a variation in arrival time consistent with a 2M(J) planet in a 4.5 yr orbit. We discuss other possible explanations for the observed signal and conclude that a planet is the most plausible explanation based on the data available.NASA Origins NAG5-13094Astronom

Modal Test of the NASA Mobile Launcher at Kennedy Space Center

The NASA Mobile Launcher (ML), located at Kennedy Space Center (KSC), has recently been modified to support the launch of the new NASA Space Launch System (SLS). The ML is a massive structureconsisting of a 345-foot tall tower attached to a two-story base, weighing approximately 10.5 million poundsthat will secure the SLS vehicle as it rolls to the launch pad on a Crawler Transporter, as well as provide a launch platform at the pad. The ML will also provide the boundary condition for an upcoming SLS Integrated Modal Test (IMT). To help correlate the ML math models prior to this modal test, and allow focus to remain on updating SLS vehicle models during the IMT, a ML-only experimental modal test was performed in June 2019. Excitation of the tower and platform was provided by five uniquely-designed test fixtures, each enclosing a hydraulic shaker, capable of exerting thousands of pounds of force into the structure. For modes not that were not sufficiently excited by the test fixture shakers, a specially-designed mobile drop tower provided impact excitation at additional locations of interest. The response of the ML was measured with a total of 361 accelerometers. Following the random vibration, sine sweep vibration, and modal impact testing, frequency response functions were calculated and modes were extracted for three different configurations of the ML in 0 Hz to 12 Hz frequency range. This paper will provide a case study in performing modal tests on large structures by discussing the Mobile Launcher, the test strategy, an overview of the test results, and recommendations for meeting a tight test schedule for a large-scale modal test

Microcanonical Origin of the Maximum Entropy Principle for Open Systems

The canonical ensemble describes an open system in equilibrium with a heat bath of fixed temperature. The probability distribution of such a system, the Boltzmann distribution, is derived from the uniform probability distribution of the closed universe consisting of the open system and the heat bath, by taking the limit where the heat bath is much larger than the system of interest. Alternatively, the Boltzmann distribution can be derived from the Maximum Entropy Principle, where the Gibbs-Shannon entropy is maximized under the constraint that the mean energy of the open system is fixed. To make the connection between these two apparently distinct methods for deriving the Boltzmann distribution, it is first shown that the uniform distribution for a microcanonical distribution is obtained from the Maximum Entropy Principle applied to a closed system. Then I show that the target function in the Maximum Entropy Principle for the open system, is obtained by partial maximization of Gibbs-Shannon entropy of the closed universe over the microstate probability distributions of the heat bath. Thus, microcanonical origin of the Entropy Maximization procedure for an open system, is established in a rigorous manner, showing the equivalence between apparently two distinct approaches for deriving the Boltzmann distribution. By extending the mathematical formalism to dynamical paths, the result may also provide an alternative justification for the principle of path entropy maximization as well.Comment: 12 pages, no figur

Entropy and density of states from isoenergetic nonequilibrium processes

Two identities in statistical mechanics involving entropy differences (or ratios of density of states) at constant energy are derived. The first provides a nontrivial extension of the Jarzynski equality to the microcanonical ensemble [C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)], which can be seen as a ``fast-switching'' version of the adiabatic switching method for computing entropies [M. Watanabe, W. P. Reinhardt, Phys. Rev. Lett. 65, 3301 (1990)]. The second is a thermodynamic integration formula analogous to a well-known expression for free energies, and follows after taking the quasistatic limit of the first. Both identities can be conveniently used in conjunction with a scaling relation (herein derived) that allows one to extrapolate measurements taken at a single energy to a wide range of energy values. Practical aspects of these identities in the context of numerical simulations are discussed.Comment: 5 pages, no figure

Unveiling Sources of Heating in the Vicinity of the Orion BN/KL Hot Core as Traced by Highly Excited Inversion Transitions of Ammonia

Using the Expanded Very Large Array, we have mapped the vicinity of the Orion BN/KL Hot Core with sub-arcsecond angular resolution in seven metastable inversion transitions of ammonia: (J,K)=(6,6) to (12,12). This emission comes from levels up to 1500 K above the ground state, enabling identification of source(s) responsible for heating the region. We used this multi-transition dataset to produce images of the rotational/kinetic temperature and the column density of ammonia for ortho and para species separately and on a position-by-position basis. We find rotational temperature and column density in the range 160-490 K and (1-4)x10^17 cm^-2, respectively. Our spatially-resolved images show that the highest (column) density and hottest gas is found in a northeast-southwest elongated ridge to the southeast of Source I. We have also measured the ortho-para ratio of ammonia, estimated to vary in the range 0.9-1.6. Enhancement of ortho with respect to para and the offset of hot ammonia emission peaks from known (proto)stellar sources provide evidence that the ammonia molecules have been released from dust grains into the gas-phase through the passage of shocks and not by stellar radiation. We propose that the combined effect of Source I's proper motion and its low-velocity outflow impinging on a pre-existing dense medium is responsible for the excitation of ammonia and the Orion Hot Core. Finally, we found for the first time evidence of a slow (5 km/s) and compact (1000 AU) outflow towards IRc7.Comment: To appear in Astrophysical Journal Letters Special Issue on the EVLA. 8 pages, 4 figure

Space-time thermodynamics and subsystem observables in a kinetically constrained model of glassy systems

In a recent article [M. Merolle et al., Proc. Natl. Acad. Sci. USA 102, 10837 (2005)] it was argued that dynamic heterogeneity in $d$-dimensional glass formers is a manifestation of an order-disorder phenomenon in the $d+1$ dimensions of spacetime. By considering a dynamical analogue of the free energy, evidence was found for phase coexistence between active and inactive regions of spacetime, and it was suggested that this phenomenon underlies the glass transition. Here we develop these ideas further by investigating in detail the one-dimensional Fredrickson-Andersen (FA) model in which the active and inactive phases originate in the reducibility of the dynamics. We illustrate the phase coexistence by considering the distributions of mesoscopic spacetime observables. We show how the analogy with phase coexistence can be strengthened by breaking microscopic reversibility in the FA model, leading to a non-equilibrium theory in the directed percolation universality class.Comment: 12 pages, 11 figures, final version with minor change