Search results for "liquid"
showing 10 items of 4351 documents
Mathematical modelling of alternating electromagnetic and hydrodynamic fields, induced by bar type conductors in a cylinder
2009
The heating of buildings by ecologically clean and compact local devices is an interesting and actual problem. One of the modern areas of applications developed during last ten years is an effective usage of electrical energy by alternating current to produce heat energy. This work presents the mathematical model of one of such devices. It is a finite cylinder with viscous incompressible liquid and with metal electrodes of the form of bars placed parallel to the cylinder axis in the liquid. These conductors are connected to the alternating current. First published online: 14 Oct 2010
Modified Gaussian models applied to the description and deconvolution of peaks in chiral liquid chromatography.
2020
Abstract The description of the profiles of chromatographic peaks has been studied extensively, with a large number of proposed mathematical functions. Among them, the accuracy achieved with modified Gaussian models that describe the deviation of an ideal Gaussian peak as a change in the peak variance or standard deviation over time, has been highlighted. These models are, in fact, a family of functions of different complexity with great flexibility to adjust chromatographic peaks over a wide range of asymmetries and shapes. However, an uncontrolled behaviour of the signal may occur outside the region being fitted, forcing the use of different strategies to overcome this problem. In this wo…
Extension of the linear solvent strength retention model including a parameter that describes the elution strength changes in liquid chromatography.
2020
Modelling the retention behaviour of solutes in liquid chromatography, based on the composition of the mobile phase is a common task in the chromatographic practice. Along the development of liquid chromatography (LC), several models have been proposed to help in understanding the retention mechanisms, and especially, allow the prediction of retention times with optimisation purposes. Particular models are used for different LC modes, such as normal phase (NPLC), reversed phase (RPLC), hydrophilic interaction (HILIC), and micellar (MLC). In this work, a general equation is proposed that includes a parameter (the elution degree, g), which characterises the way the elution strength varies wit…
Enhancement in the computation of gradient retention times in liquid chromatography using root-finding methods.
2019
Abstract Gradient elution may provide adequate separations within acceptably short times in a single run, by gradually increasing the elution speed. Similarly to isocratic elution, chromatograms can be predicted under any experimental condition, through strategies based on retention models. The most usual approach implies solving an integral equation (i.e., the fundamental equation of gradient elution), which has an analytical solution only for certain combinations of retention model and gradient programme. This limitation can be overcome by using numerical integration, which is a universal approach although at the cost of longer computation times. In this work, several alternatives to impr…
Enhanced calculation of optimal gradient programs in reversed-phase liquid chromatography
2003
Abstract The resolution of a mixture of 16 β-blockers under gradient elution was optimised using both isocratic and gradient training sets, with a reversed-phase column and acetonitrile–water eluents. Error theory was applied to measure the information extracted from different gradient experimental designs. This allows checking the expected accuracy when gradient predictions exceed the initial solvent concentrations tested in the training set. This work applies the results on modelling found in a previous study [J. Chromatogr. A 1018 (2003) 169] where the performance of several retention models was compared. Enhanced retention predictions were applied to the optimisation of gradient program…
Peak dispersion in gradient elution: An insight based on the plate model.
2020
Gradient elution in liquid chromatography reduces the analysis time, improves the efficiency and increases the peak capacity. The study of this chromatographic mode has been based mainly on kinetic dispersion models. The plate model has been applied to a lesser extent, despite being the basis for the concepts of plate height and chromatographic efficiency. In this work, a general equation describing peak dispersion in HPLC gradient elution is derived from the plate model. This equation is studied and validated for three types of gradients: (i) a reference gradient without ramp in which the retention factor varies with time identically throughout the column, (ii) a gradient of stationary pha…
Peak capacity estimation in isocratic elution.
2008
Peak capacity (i.e. maximal number of resolved peaks that fit in a chromatographic window) is a theoretical concept with growing interest, but based on a situation rarely met in practice. Real chromatograms tend to have uneven distributions, with overlapped peaks and large gaps. The number of resolved compounds should, therefore, be known from estimations. Several equations have been reported for this purpose based on three perspectives, namely, the intuitive approach (peak capacity as the size of the retention time window measured in peak width units), which assumes peaks with the same width, and the outlines of Giddings and Grushka, which consider changes in peak width with retention time…
The influence of the temperature on the liquid–liquid equlibria of the mixture limonene + ethanol + H2O
2004
Abstract In this work, experimental liquid–liquid equilibria (LLE) of the limonene + ethanol + water system are presented. The LLE of this system has been measured at 293.15, 303.15, 313.15 and 323.15 K. The equilibrium data presented are correlated using NRTL and UNIQUAC equations. Finally, the reliability of these models is tested by comparison with experimental results.
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and elec…
2018
Properties of solid-liquid interfaces are of immense importance for electrocatalytic and electrochemical systems, but modeling such interfaces at the atomic level presents a serious challenge and approaches beyond standard methodologies are needed. An atomistic computational scheme needs to treat at least part of the system quantum mechanically to describe adsorption and reactions, while the entire system is in thermal equilibrium. The experimentally relevant macroscopic control variables are temperature, electrode potential, and the choice of the solvent and ions, and these need to be explicitly included in the computational model as well; this calls for a thermodynamic ensemble with fixed…
A Promising New Method to Estimate Drug-Polymer Solubility at Room Temperature
2016
The established methods to predict drug-polymer solubility at room temperature either rely on extrapolation over a long temperature range or are limited by the availability of a liquid analogue of the polymer. To overcome these issues, this work investigated a new methodology where the drug-polymer solubility is estimated from the solubility of the drug in a solution of the polymer at room temperature using the shake-flask method. Thus, the new polymer in solution method does not rely on temperature extrapolations and only requires the polymer and a solvent, in which the polymer is soluble, that does not affect the molecular structure of the drug and polymer relative to that in the solid st…