Liquid-vapor interface of square-well fluids of variable interaction range

Properties of the liquid-vapor interface of square-well fluids with ranges of interaction lambda=1.5, 2.0, and 3.0 are obtained by Monte Carlo simulations and from square-gradient theories that combine the Carnahan-Starling equation of state for hard spheres with the second and third virial coefficients. The predicted surface tensions show good agreement with the simulation results for lambda=2 and for lambda=3 in a temperature range reasonably close to the critical point, 0.8相似文献   

Recovering variable order differential operators on star-type graphs from spectra

We consider inverse spectral problems for ordinary differential operators on compact star-type graphs for the case in which the differential equations have different orders on different edges. We study inverse problems of recovering potentials from a system of spectra. We provide algorithms for constructing solutions of these inverse problems and prove their uniqueness.     

Corrosion inhibitors: design, performance, and computer simulations

The development of a methodology to predict the performance of a corrosion inhibitor (CI) using specific types of modeled and experimental surfaces and their subsequent estimation is presented. For previously reported imidazoline CIs, the theoretical partition coefficients and molecular volumes were calculated, providing a guide for molecular engineering of new imidazolines. The new CIs, N-[2-(2-alkyl-4,5-dihydroimidazol-1-yl)ethyl]alkylamides and N-[2-(2-alkyloylaminoethylamino)ethyl]alkylamides, were designed, prepared, and their theoretical partition coefficients and molecular volumes calculated. These indexes were correlated between tested and prototype CIs to select the best ones for the corrosion inhibition tests. The inhibition efficiencies were measured through potentiodynamic polarization curves (PPC), linear polarization resistance (LPR), and weight loss measurements (WLM) for SAE-1010 and SAE-1018 steels. The leading molecules were 1-(2-decylaminoethyl)-2-decylimidazoline and 1-(2-dodecylaminoethyl)-2-dodecylimidazoline with WLM efficiencies (steel 1010), of 62.8 and 78.9%, respectively. The efficiencies for the PPC/LPR tests (steel 1018) were 97 and 94%. To understand the mechanism of action of CIs, a simple model is suggested for the growth of self-assembled monolayers of CIs on a crystalline substrate. This model takes into account the amphiphilic nature of the inhibitor molecule on the adsorption process. Despite the simplicity of the model, the Monte Carlo simulations reproduce qualitatively many of the experimentally observed features involved in the formation of monolayers and provide a tentative explanation for the mechanism of corrosion inhibition.     

Recovering differential pencils on compact graphs

We study boundary value problems on compact graphs without circles (i.e. on trees) for second-order ordinary differential equations with nonlinear dependence on the spectral parameter. We establish properties of the spectral characteristics and investigate the inverse spectral problem of recovering the coefficients of the differential equation from the so-called Weyl vector which is a generalization of the Weyl function (m-function) for the classical Sturm-Liouville operator. For this inverse problem we prove the uniqueness theorem and obtain a procedure for constructing the solution by the method of spectral mappings.     

Inverse spectral problems for differential pencils on the half-line with turning points

The inverse spectral problem of recovering pencils of second-order differential operators on the half-line with turning points is studied. We establish properties of the spectral characteristics, give a formulation of the inverse problem, prove a uniqueness theorem and provide a constructive procedure for the solution of the inverse problem.     

Inverse problems on star-type graphs: differential operators of different orders on different edges

We study inverse spectral problems for ordinary differential equations on compact star-type graphs when differential equations have different orders on different edges. As the main spectral characteristics we introduce and study the so-called Weyl-type matrices which are generalizations of the Weyl function (m-function) for the classical Sturm-Liouville operator. We provide a procedure for constructing the solution of the inverse problem and prove its uniqueness.     

Continuum percolation of the four-bonding-site associating fluids

Wertheim’s integral equation theory for associating fluids is reformulated for the study of the connectedness properties of associating hard spheres with four bonding sites. The association interaction is described as a square-well saturable attraction between these sites. The connectedness version of the Ornstein-Zernike (OZ) integral equation is supplemented by the PY-like closure relation and solved analytically within an ideal network approximation in which the network is represented as resulting from the crossing of ideal polymer chains. The pair connectedness functions and the mean cluster size are calculated and discussed. The condition for the percolation transition and the analytical form of the percolation threshold are derived. The connection of the percolation with the gas-liquid phase transition is discussed.