Equilibrium Simulation of the Slip Coefficient in Nanoscale Pores

Accurate prediction of interfacial slip in nanoscale channels is required by many microfluidic applications. Existing hydrodynamic solutions based on Maxwellian boundary conditions include an empirical parameter that depends on material properties and pore dimensions. This paper presents a derivation of a new expression for the slip coefficient that is not based on the assumptions concerning the details of solid-fluid collisions and whose parameters are obtainable from \textit{equilibrium} simulation. The results for the slip coefficient and flow rates are in good agreement with non-equilibrium molecular dynamics simulation.Comment: 11 pages, 4 figures, submitted to Phys Rev Let

Psychopathology in Williams syndrome: the effect of individual differences across the lifespan

The present research aimed to comprehensively explore psychopathology in Williams syndrome (WS) across the lifespan and evaluate the relationship between psychopathology and age category (child or adult), gender and cognitive ability. The parents of 50 participants with WS, aged 6-50 years, were interviewed using the Schedule for Affective Disorders and Schizophrenia for School-Age Children (K-SADS-PL). The prevalence of a wide range of Axis I DSM-IV disorders was assessed. In addition to high rates of anxiety and Attention Deficit Hyperactivity Disorder (ADHD) (38% and 20% respectively), 14% of our sample met criteria for a depressive disorder and 42% of participants were not experiencing any significant psychopathological difficulties. There was some evidence for different patterns of psychopathology between children and adults with WS and between males and females. These relationships were largely in keeping with those found in the typically developing population, thus supporting the validity of applying theory and treatment approaches for psychopathology in the typically developing population to WS

Playing With Science: Exploring How Game Activity Motivates Users Participation on an Online Citizen Science Platform

Purpose – This paper examines intrinsic forms of motivation and particular incidents of play, socialisation, fun and amusement on an online crowdsourced citizen science platform. The paper also investigates gamised activity (Greenhill et al., 2014) as a form of intrinsic motivation adding a sense of play to work and tasks (Xu et al., 2012). These concepts are explored through close scrutiny of the online citizen science platform Zooniverse.org. Design/methodology/approach – Qualitative techniques with an interpretivist approach are used to analyse online content found within citizen science platforms, related forums and social media by examining incidents of play, socialisation, fun and amusement to investigate how these aspects are applied as a form of user motivation. Findings – We find that when users classify crowdsourced tasks voluntarily it does not matter how users are classifying as long as it is accurately. However, what does matter is why they are doing it particularly because of the complex processes that build relationships between users and the platform. We present a conceptual model to enable deeper understandings of how forms of social interaction and play are motivating users contributing to citizen science projects to participate in the online processes. Practical implications – The findings of this paper provide practical implications for how citizen science, and also other crowdsourcing platforms, can engage with notions of play and gamification to motivate participation. Originality/value – Using detailed examples of online content, we reveal how participants of the Zooniverse.org demonstrate aspects of ‘gamised’ behaviour. We argue that the exploration of gaming as well as play provides evidence that contributing to citizen science projects can be both utilitarian and hedonic

Comment on "Theory and computer simulation for the equation of state of additive hard-disk fluid mixtures"

A flaw in the comparison between two different theoretical equations of state for a binary mixture of additive hard disks and Monte Carlo results, as recently reported in C. Barrio and J. R. Solana, Phys. Rev. E 63, 011201 (2001), is pointed out. It is found that both proposals, which require the equation of state of the single component system as input, lead to comparable accuracy but the one advocated by us [A. Santos, S. B. Yuste, and M. L\'{o}pez de Haro, Mol. Phys. 96, 1 (1999)] is simpler and complies with the exact limit in which the small disks are point particles.Comment: 4 pages, including 1 figur

Time Scales for transitions between free energy minima of a hard sphere system

Time scales associated with activated transitions between glassy metastable states of a free energy functional appropriate for a dense hard sphere system are calculated by using a new Monte Carlo method for the local density variables. We calculate the time the system,initially placed in a shallow glassy minimum of the free energy, spends in the neighborhood of this minimum before making a transition to the basin of attarction of another free energy minimum. This time scale is found to increase with the average density. We find a crossover density near which this time scale increases very sharply and becomes longer than the longest times accessible in our simulation. This scale shows no evidence of dependence on sample size.Comment: 25 pages, Revtex, 6 postscript figures. Will appear in Phys Rev E, March 1996 or s

Evolution on a smooth landscape

We study in detail a recently proposed simple discrete model for evolution on smooth landscapes. An asymptotic solution of this model for long times is constructed. We find that the dynamics of the population are governed by correlation functions that although being formally down by powers of $N$ (the population size) nonetheless control the evolution process after a very short transient. The long-time behavior can be found analytically since only one of these higher-order correlators (the two-point function) is relevant. We compare and contrast the exact findings derived herein with a previously proposed phenomenological treatment employing mean field theory supplemented with a cutoff at small population density. Finally, we relate our results to the recently studied case of mutation on a totally flat landscape.Comment: Revtex, 15 pages, + 4 embedded PS figure

Lattice-switch Monte Carlo

We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a candidate configuration of the other by `switching' one set of lattice vectors for the other, while keeping the displacements with respect to the lattice sites constant. The sampling of the displacement configurations is biased, multicanonically, to favor paths leading to `gateway' arrangements for which the Monte Carlo switch to the candidate configuration will be accepted. The configurations of both structures can then be efficiently sampled in a single process, and the difference between their free energies evaluated from their measured probabilities. We explore and exploit the method in the context of extensive studies of systems of hard spheres. We show that the efficiency of the method is controlled by the extent to which the switch conserves correlated microstructure. We also show how, microscopically, the procedure works: the system finds gateway arrangements which fulfill the sampling bias intelligently. We establish, with high precision, the differences between the free energies of the two close packed structures (fcc and hcp) in both the constant density and the constant pressure ensembles.Comment: 34 pages, 9 figures, RevTeX. To appear in Phys. Rev.

Optimal shapes of compact strings

Optimal geometrical arrangements, such as the stacking of atoms, are of relevance in diverse disciplines. A classic problem is the determination of the optimal arrangement of spheres in three dimensions in order to achieve the highest packing fraction; only recently has it been proved that the answer for infinite systems is a face-centred-cubic lattice. This simply stated problem has had a profound impact in many areas, ranging from the crystallization and melting of atomic systems, to optimal packing of objects and subdivision of space. Here we study an analogous problem--that of determining the optimal shapes of closely packed compact strings. This problem is a mathematical idealization of situations commonly encountered in biology, chemistry and physics, involving the optimal structure of folded polymeric chains. We find that, in cases where boundary effects are not dominant, helices with a particular pitch-radius ratio are selected. Interestingly, the same geometry is observed in helices in naturally-occurring proteins.Comment: 8 pages, 3 composite ps figure

Fast Monte Carlo Simulation for Patient-specific CT/CBCT Imaging Dose Calculation

Recently, X-ray imaging dose from computed tomography (CT) or cone beam CT (CBCT) scans has become a serious concern. Patient-specific imaging dose calculation has been proposed for the purpose of dose management. While Monte Carlo (MC) dose calculation can be quite accurate for this purpose, it suffers from low computational efficiency. In response to this problem, we have successfully developed a MC dose calculation package, gCTD, on GPU architecture under the NVIDIA CUDA platform for fast and accurate estimation of the x-ray imaging dose received by a patient during a CT or CBCT scan. Techniques have been developed particularly for the GPU architecture to achieve high computational efficiency. Dose calculations using CBCT scanning geometry in a homogeneous water phantom and a heterogeneous Zubal head phantom have shown good agreement between gCTD and EGSnrc, indicating the accuracy of our code. In terms of improved efficiency, it is found that gCTD attains a speed-up of ~400 times in the homogeneous water phantom and ~76.6 times in the Zubal phantom compared to EGSnrc. As for absolute computation time, imaging dose calculation for the Zubal phantom can be accomplished in ~17 sec with the average relative standard deviation of 0.4%. Though our gCTD code has been developed and tested in the context of CBCT scans, with simple modification of geometry it can be used for assessing imaging dose in CT scans as well.Comment: 18 pages, 7 figures, and 1 tabl