526 research outputs found
Determination of the chemical potential using energy-biased sampling
An energy-biased method to evaluate ensemble averages requiring test-particle
insertion is presented. The method is based on biasing the sampling within the
subdomains of the test-particle configurational space with energies smaller
than a given value freely assigned. These energy-wells are located via unbiased
random insertion over the whole configurational space and are sampled using the
so called Hit&Run algorithm, which uniformly samples compact regions of any
shape immersed in a space of arbitrary dimensions. Because the bias is defined
in terms of the energy landscape it can be exactly corrected to obtain the
unbiased distribution. The test-particle energy distribution is then combined
with the Bennett relation for the evaluation of the chemical potential. We
apply this protocol to a system with relatively small probability of low-energy
test-particle insertion, liquid argon at high density and low temperature, and
show that the energy-biased Bennett method is around five times more efficient
than the standard Bennett method. A similar performance gain is observed in the
reconstruction of the energy distribution.Comment: 10 pages, 4 figure
Renormalisation-theoretic analysis of non-equilibrium phase transitions I: The Becker-Doring equations with power law rate coefficients
We study in detail the application of renormalisation theory to models of
cluster aggregation and fragmentation of relevance to nucleation and growth
processes. We investigate the Becker-Dorging equations, originally formulated
to describe and analyse non-equilibrium phase transitions, and more recently
generalised to describe a wide range of physicochemical problems. In the
present paper we analyse how the systematic coarse-graining renormalisation of
the \BD system of equations affects the aggregation and fragmentation rate
coefficients. We consider the case of power-law size-dependent cluster rate
coefficients which we show lead to only three classes of system that require
analysis: coagulation-dominated systems, fragmentation-dominated systems and
those where coagulation and fragmentation are exactly balanced. We analyse the
late-time asymptotics associated with each class.Comment: 18 pages, to appear in J Phys A Math Ge
Fluctuating lattice Boltzmann
The lattice Boltzmann algorithm efficiently simulates the Navier Stokes
equation of isothermal fluid flow, but ignores thermal fluctuations of the
fluid, important in mesoscopic flows. We show how to adapt the algorithm to
include noise, satisfying a fluctuation-dissipation theorem (FDT) directly at
lattice level: this gives correct fluctuations for mass and momentum densities,
and for stresses, at all wavevectors . Unlike previous work, which recovers
FDT only as , our algorithm offers full statistical mechanical
consistency in mesoscale simulations of, e.g., fluctuating colloidal
hydrodynamics.Comment: 7 pages, 3 figures, to appear in Europhysics Letter
Fluctuating hydrodynamic modelling of fluids at the nanoscale
A good representation of mesoscopic fluids is required to combine with
molecular simulations at larger length and time scales (De Fabritiis {\it et.
al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational
models of the hydrodynamics of nanoscale molecular assemblies are lacking, at
least in part because of the stochastic character of the underlying fluctuating
hydrodynamic equations. Here we derive a finite volume discretization of the
compressible isothermal fluctuating hydrodynamic equations over a regular grid
in the Eulerian reference system. We apply it to fluids such as argon at
arbitrary densities and water under ambient conditions. To that end, molecular
dynamics simulations are used to derive the required fluid properties. The
equilibrium state of the model is shown to be thermodynamically consistent and
correctly reproduces linear hydrodynamics including relaxation of sound and
shear modes. We also consider non-equilibrium states involving diffusion and
convection in cavities with no-slip boundary conditions
Differences in chronic conditions and lifestyle behaviour between people with a history of cancer and matched controls
OBJECTIVE: To determine whether people with a history of cancer have a higher prevalence of chronic conditions or different lifestyle behaviour compared with controls. DESIGN, SETTING AND PARTICIPANTS: Cross-sectional, self-reported data from a telephone survey conducted between 1 January 2010 and 31 March 2012 of adult residents of South Australia who self-reported a previous cancer diagnosis (cases) and randomly selected age- and sex-matched residents with no cancer diagnosis (controls). MAIN OUTCOME MEASURES: Self-reported medically diagnosed cardiovascular disease, hypertension, hyperlipidaemia, diabetes and osteoporosis; lifestyle behaviour (smoking, physical activity and diet); body mass index (BMI); psychological distress and self-reported health. RESULTS: A total of 2103 cases and 4185 controls were included in the analyses. For men, after adjusting for age, cancer survivors were more likely than controls to have ever had cardiovascular disease (P<0.001), high blood pressure (P=0.001), high cholesterol (P<0.001) and diabetes (P=0.04). These associations remained significant after controlling for socioeconomic status (SES), with the exception of high blood pressure (P=0.09). For women, there was an increased prevalence of high cholesterol (P=0.005), diabetes (P=0.02) and osteoporosis (P=0.005) in cancer cases, but after adjusting for SES, these associations were no longer significant. Women with a previous cancer diagnosis were more likely than controls to have ever smoked, after adjusting for SES (P=0.001). There were no other differences in lifestyle behaviour or BMI between cases and controls for men or women. CONCLUSION: Despite similar lifestyle habits and BMI, the prevalence of chronic conditions was significantly higher among people with a history of cancer than among controls without cancer. This supports the importance of chronic disease management as part of health care after a diagnosis of cancer
Three dimensional hysdrodynamic lattice-gas simulations of binary immiscible and ternary amphiphilic flow through porous media
We report the results of a study of multiphase flow in porous media. A
Darcy's law for steady multiphase flow was investigated for both binary and
ternary amphiphilic flow. Linear flux-forcing relationships satisfying Onsager
reciprocity were shown to be a good approximation of the simulation data. The
dependence of the relative permeability coefficients on water saturation was
investigated and showed good qualitative agreement with experimental data.
Non-steady state invasion flows were investigated, with particular interest in
the asymptotic residual oil saturation. The addition of surfactant to the
invasive fluid was shown to significantly reduce the residual oil saturation.Comment: To appear in Phys. Rev.
Spinodal decomposition of off-critical quenches with a viscous phase using dissipative particle dynamics in two and three spatial dimensions
We investigate the domain growth and phase separation of
hydrodynamically-correct binary immiscible fluids of differing viscosity as a
function of minority phase concentration in both two and three spatial
dimensions using dissipative particle dynamics. We also examine the behavior of
equal-viscosity fluids and compare our results to similar lattice-gas
simulations in two dimensions.Comment: 34 pages (11 figures); accepted for publication in Phys. Rev.
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