Umbrella sampling is an efficient method for the calculation of free energy changes of a system along well-defined reaction coordinates. However, when there exist multiple parallel channels along the reaction coordinate or hidden barriers in directions perpendicular to the reaction coordinate, it is difficult for conventional umbrella sampling to reach convergent sampling within limited simulat...

A comparison was made on the mechanical properties of three glass-ionomer cements, one of which was of experimental fiber-reinforcing and auto-curing type. Two others were proprietary auto-curing and light-activating cements. Biaxial flexure test was conducted on disc samples. Three-point bending test was also carried out on bar samples to determine modulus of elasticity and strength. All sampl...

Sampling from complex distributions is an important but challenging topic in scientific and statistical computation. We synthesize three ideas, tempering, resampling, and Markov moving, and propose a general framework of resampling Markov chain Monte Carlo (MCMC). This framework not only accommodates various existing algorithms, including resample-move, importance resampling MCMC, and equi-ener...

This paper applies parallel tempering within a Bayesian formulation for strongly nonlinear geoacoustic inverse problems. Bayesian geoacoustic inversion consists of sampling the posterior probability density (PPD) of seabed parameters to estimate integral properties, such as marginal probability distributions, based on ocean acoustic data and prior information. This sampling is usually carried o...

The effects of 1) ripening 2, 7, and 14 d at 7 degrees C before freezing; 2) tempering 7, and 14 d at 7 degrees C after freezing; and 3) frozen storage for 1 and 4 wk at -20 degrees C, on the meltability, stretchability, and microstructure of pasta filata and nonpasta filata Mozzarella cheeses were investigated. Cheeses were cut into 5 x 10 x 7-cm blocks and vacuum-sealed 1 d after manufacture....

The response of a strong bainitic–steel to tempering at high temperatures is investigated, because a softened state is sometimes necessary during the manufacture of engineering components, prior to the final heat–treatment which hardens the material. Thermodynamic calculations conducted to determine the maximum temperature at which the steel could be annealed without forming austenite were foun...

converges when |z| < 1, defining the classical polylogarithm function, equal to − log(1 − z) when s = 1. In general, the behavior of these functions at z = 1 is complicated: it is known, for example, that Lis has an analytic continuation to the cut plane C − 1,∞). The fact that the ‘modified’ polylogarithm of Bloch, Ramakrishnan, Wigner, Wojtkowiak, Zagier, . . . , defined as the real, or imagi...

We present a novel simulation algorithm based on tempering a fraction of relaxation-limiting interactions to accelerate the process of obtaining uncorrelated equilibrium configurations of self-associating polymer solutions. This approach consists of tempering (turning off) the attractive interactions for a fraction of self-associating groups determined by a biasing field h. A number of independ...

PURPOSE To examine the association of personal values, the built environment, and auto availability with walking for transportation. SETTING Participants were drawn from 11 U.S. metropolitan areas with good transit services. SUBJECTS 865 adults who had recently made or were contemplating making a residential move. MEASURES Respondents reported if walking was their primary mode for nine tr...

The glass transition of supercooled fluids is a particular challenge for computer simulation, because the (longest) relaxation times increase by about 15 decades upon approaching the transition temperature Tg. Brute-force molecular dynamics simulations, as presented here for molten SiO2 and coarse-grained bead-spring models of polymer chains, can yield very useful insight about the first few de...