Calculating potentials of mean force and diffusion coefficients from nonequilibirum processes without Jarzynski's equality

In general, the direct application of the Jarzynski equality (JE) to reconstruct potentials of mean force (PMFs) from a small number of nonequilibrium unidirectional steered molecular dynamics (SMD) paths is hindered by the lack of sampling of extremely rare paths with negative dissipative work. Such trajectories, that transiently violate the second law, are crucial for the validity of JE. As a solution to this daunting problem, we propose a simple and efficient method, referred to as the FR method, for calculating simultaneously both the PMF U(z) and the corresponding diffusion coefficient D(z) along a reaction coordinate z for a classical many particle system by employing a small number of fast SMD pullings in both forward (F) and time reverse (R) directions, without invoking JE. By employing Crook's transient fluctuation theorem (that is more general than JE) and the stiff spring approximation, we show that: (i) the mean dissipative work W_d in the F and R pullings are equal, (ii) both U(z) and W_d can be expressed in terms of the easily calculable mean work of the F and R processes, and (iii) D(z) can be expressed in terms of the slope of W_d. To test its viability, the FR method is applied to determine U(z) and D(z) of single-file water molecules in single-walled carbon nanotubes (SWNTs). The obtained U(z) is found to be in very good agreement with the results from other PMF calculation methods, e.g., umbrella sampling. Finally, U(z) and D(z) are used as input in a stochastic model, based on the Fokker-Planck equation, for describing water transport through SWNTs on a mesoscopic time scale that in general is inaccessible to MD simulations.Comment: ReVTeX4, 13 pages, 6 EPS figures, Submitted to Journal of Chemical Physic

Development and testing of a unique carousel wind tunnel to experimentally determine the effect of gravity and the interparticle force on the physics of wind-blown particles

In the study of planetary aeolian processes the effect of gravity is not readily modeled. Gravity appears in the equations of particle motion along with the interparticle forces but the two are not separable. A wind tunnel that perimits multiphase flow experiments with wind blown particles at variable gravity was built and experiments were conducted at reduced gravity. The equations of particle motion initiation (saltation threshold) with variable gravity were experimentally verified and the interparticle force was separated. A uniquely design Carousel Wind Tunnel (CWT) allows for the long flow distance in a small sized tunnel since the test section if a continuous loop and develops the required turbulent boundary layer. A prototype model of the tunnel where only the inner drum rotates was built and tested in the KC-135 Weightless Wonder 4 zero-g aircraft. Future work includes further experiments with walnut shell in the KC-135 which sharply graded particles of widely varying median sizes including very small particles to see how interparticle force varies with particle size, and also experiments with other aeolian material

Aeolian processes aboard a space station: Saltation and particle trajectory analysis

The Carousel wind tunnel (CWT) proposed to study aeolian processes aboard a space station consists of two concentric rotating drums. The space between the two drums comprises the wind tunnel test section. Differential rates of rotation of the two drums would provide a wind velocity with respect to either drum surface. Preliminary results of measured velocity profiles made in a CWT prototype indicate that the wall bounded boundary layer profiles are suitable to simulate flat plate turbulent boundary layer flow. The two dimensional flat plate Cartesian coordinate equations of motion of a particle moving through the air are explained. In order to assess the suitability of CWT in the analysis of the trajectories of windblown particles, a series of calculations were conducted comparing cases for gravity with those of zero gravity. Results from the calculations demonstrate that a wind tunnel of the carousel design could be fabricted to operate in a space station environment and that experiments could be conducted which would yield significant results contributing to the understanding of the physics of particle dynamics

Aeolian processes aboard a Space Station: Saltation and particle trajectory analysis

The Carousel Wind Tunnel (CWT) proposed to study aeolian processes aboard a Space Station consists of two concentric rotating drums. The space between the two drums comprises the wind tunnel section. Differential rates of rotation of the two drums would provide a wind velocity with respect to either drum surface. Preliminary results of measured velocity profiles made in a CWT prototype indicate that the wall bounded boundary layer profiles are suitable to simuate flat plate turbulent boundary layer flow. The two dimensional flate plate Cartesian coordinate equations of motion of a particle moving through the air are explained. In order to assess the suitability of CWT in the analysis of the trajectories of windblown particles, a series of calculations were conducted comparing cases for gravity with those of zero gravity. Results from the calculations demonstrate that a wind tunnel of the carousel design could be fabricated to operate in a space station environment and that experiments could be conducted which would yield significant results contributing to the understanding of the physics of particle dynamics

Dust storms on Mars: Considerations and simulations

Aeolian processes are important in modifying the surface of Mars at present, and appear to have been significant in the geological past. Aeolian activity includes local and global dust storms, the formation of erosional features such as yardangs and depositional features such as sand dunes, and the erosion of rock and soil. As a means of understanding aeolian processes on Mars, an investigation is in progress that includes laboratory simulations, field studies of earth analogs, and interpretation of spacecraft data. This report describes the Martian Surface Wind Tunnel, an experimental facility established at NASA-Ames Research Center, and presents some results of the general investigation. Experiments dealing with wind speeds and other conditions required for the initiation of particle movement on Mars are described and considerations are given to the resulting effectiveness of aeolian erosion

Wear and Friction Modeling on Lifeboat Launch Systems

The RNLI provides search and rescue cover along the UK and RoI coast using a variety of lifeboats and launch techniques. In locations where there is no natural harbour it is necessary to use a slipway to launch the lifeboat into the sea. Lifeboat slipway stations consist of an initial section where the boat is held on rollers followed by an inclined keelway lined with low friction composite materials, the lifeboat is released from the top of the slipway and proceeds under its own weight into the water. The lifeboat is later recovered using a winch line. It is common to manually apply grease to the composite slipway lining before each launch and recovery in order to ensure sufficiently low friction for successful operation. With the introduction of the Tamar class lifeboat it is necessary to upgrade existing boathouses and standardise slipway operational procedures to ensure consistent operation. The higher contact pressures associated with the new lifeboat have led to issues of high friction and wear on the composite slipway linings and the manual application of grease to reduce friction is to be restricted due to environmental impact and cost factors. This paper presents a multidisciplinary approach to modelling slipway panel wear and friction using tribometer testing in conjunction with finite element analysis and slipway condition surveys to incorporate common real-world effects such as panel misalignments. Finally, it is shown that a freshwater lubrication system is effective, reducing cost and environmental impacts while maintaining good friction and wear performance

Radar-aeolian roughness project

The objective is to establish an empirical relationship between measurements of radar, aeolian, and surface roughness on a variety of natural surfaces and to understand the underlying physical causes. This relationship will form the basis for developing a predictive equation to derive aeolian roughness from radar backscatter. Results are given from investigations carried out in 1989 on the principal elements of the project, with separate sections on field studies, radar data analysis, laboratory simulations, and development of theory for planetary applications

Long-term straw management and N fertilizer rate effects on soil organic C and N, and some chemical properties in a Black Chernozem

Non-Peer Reviewe

Why the Realist-Instrumentalist Debate about Rational Choice Rests on a Mistake

Within the social sciences, much controversy exists about which status should be ascribed to the rationality assumption that forms the core of rational choice theories. Whilst realists argue that the rationality assumption is an empirical claim which describes real processes that cause individual action, instrumentalists maintain that it amounts to nothing more than an analytically set axiom or ‘as if’ hypothesis which helps in the generation of accurate predictions. In this paper, I argue that this realist-instrumentalist debate about rational choice theory can be overcome once it is realised that the rationality assumption is neither an empirical description nor an ‘as if’ hypothesis, but a normative claim

Constraining slow-roll inflation with WMAP and 2dF

We constrain slow-roll inflationary models using the recent WMAP data combined with data from the VSA, CBI, ACBAR and 2dF experiments. We find the slow-roll parameters to be $0 < \epsilon_1 < 0.032$ and $\epsilon_2 + 5.0 \epsilon_1 = 0.036 \pm 0.025$. For inflation models $V \propto \phi^{\alpha}$ we find that $\alpha< 3.9, 4.3$ at the 2$\sigma$ and $3\sigma$ levels, indicating that the $\lambda\phi^4$ model is under very strong pressure from observations. We define a convergence criterion to judge the necessity of introducing further power spectrum parameters such as the spectral index and running of the spectral index. This criterion is typically violated by models with large negative running that fit the data, indicating that the running cannot be reliably measured with present data.Comment: 8 pages RevTeX4 file with six figures incorporate