We present an algorithm to evaluate large deviation functions associated to historydependent observables. Instead of relying on a time discretisation procedure to approximate the dynamics, we provide a direct continuous-time algorithm valuable for systems with multiple time scales, thus extending the work of Giardinà, Kurchan and Peliti [1]. The procedure is supplemented with a thermodynamic-in...

The surface tension of heavy n-alkanes is a poorly studied subject. Few data exist and the predictive methods used for their estimation are rather complex or show considerable errors for the higher members of the series. In this work, the corresponding states theory is used to predict the surface tension of the series of the n-alkanes. Two approaches have been followed: the first is a second-or...

Let k be an algebraically closed field of characteristic exponent p ≥ 1. Let G be a connected reductive algebraic group over k and let g be the Lie algebra of G. Note that G acts on G and on g by the adjoint action and on g by the coadjoint action. (For any k-vector space V we denote by V ∗ the dual vector space.) Let GC be the reductive group over C of the same type as G. Let UG be the variety...

In this work, a Genetic Algorithm boosted Least Square Support Vector Machine model by a set of linear equations instead of a quadratic program, which is improved version of Support Vector Machine model, was used for estimation of 98 pure compounds second virial coefficient. Compounds were classified to the different groups. Finest parameters were obtained by Genetic Algorithm method ...

Accurate chemical speciation models of solutions containing the ions seawater have applications in calculation carbonate system equilibria and trace metal natural waters, determination pH. Existing models, based on Pitzer formalism for activity coefficients, do not yet agree with key experimental data (potentiometric determinations H+ Cl− products acidified artificial seawaters) and, critically...

Separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. In this study, aqueous solution ofmethylamine was used as an absorbent for CO2 capture. In order to study this reaction, DensityFunctional Theory (DFT) was employed at the level of B3LYP/6-311++G(d,p) by using theconductor-like polarizabl...

Model choice plays an increasingly important role in Statistics. From a Bayesian perspective a crucial goal is to compute the marginal likelihood of the data for a given model. This however is typically a difficult task since it amounts to integrating over all model parameters. The aim of this paper is to illustrate how this may be achieved using ideas from thermodynamic integration or path sam...

Corn cob as a low cost adsorbent was used in the present work for the removal of toxic heavy metal Co2+ from aqueous solutions. Bath experiments were used to determine the best adsorption conditions. The equilibrium adsorption level was determined as a function of solution pH, temperature (T), contact time (tc), initial adsorbate concentration, and adsorbent dosage. Effective removal of metal i...