Current trends in green sample preparation before liquid chromatographic bioanalysis

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Nonlinear evolution of thin liquid films dewetting near soft elastomeric layers

The nonlinear evolution of thin liquid films dewetting near soft elastomeric layers is examined in this work. Evolution equations are derived by applying the lubrication approximation and assuming that van der Waals forces in the liquid cause the dewetting and that the solid can be described as a linear viscoelastic material. Two cases are examined: (i) a liquid layer resting on an elastomer bounded from below by a rigid substrate, and (ii) an elastomer overlying a thin liquid film bounded from below by a rigid substrate. Linear stability analysis is carried out to obtain asymptotic relations which are then compared against solutions of the full characteristic equations. In the liquid-on-solid case, numerical solutions of the evolution equations show that van der Waals forces cause thinning of the liquid film and thickening of the elastomeric solid beneath film depressions. Inclusion of a short-range repulsive force suggests that regular patterns may form in which ridges of fluid rest on depressions in the solid. In the solid-on-liquid case, the van der Waals forces cause the solid layer to break up before the liquid film can dewet. The results presented here support the idea that the dewetting of thin liquid films might be exploited to create topographically patterned surfaces on soft polymeric solids.     

Programmable imaging with two-axis micromirrors

We demonstrate a means of creating a digital image by using a two-axis tilt micromirror to scan a scene. For each different orientation we extract a single gray scale value from the mirror and combine them to form a single composite image. This allows one to choose the distribution of the samples, and so in principle a variable resolution image could be created. We demonstrate this ability to control resolution and projection by constructing a voltage table that compensates for the nonlinear response of the mirrors to the applied voltage.     

Connecting Linear Polymers Molecular Structure to Viscoelastic Properties and Melt Flow Index

A modeling pathway and software tool for linking entangled linear polymer molecular properties to linear viscoelasticity and melt index (MI) values is presented. A reptation model links molecular properties to the flow curve, and then, an ANSYS Polyflow model calculates MI values based on the flow curve predicted. The method is thoroughly tested and validated for uni‐ and bimodal, low‐ and high‐density polyethylene grades. An overall accuracy level in the range of 90% on average is exhibited, considering both model prediction steps: (i) molecular weight distribution to flow curve and (ii) flow curve to MI.

     

Rational Design and Synthesis of AT1R Antagonists

Hypertension is one of the most common diseases nowadays and is still the major cause of premature death despite of the continuous discovery of novel therapeutics. The discovery of the Renin Angiotensin System (RAS) unveiled a path to develop efficient drugs to fruitfully combat hypertension. Several compounds that prevent the Angiotensin II hormone from binding and activating the AT1R, named sartans, have been developed. Herein, we report a comprehensive review of the synthetic paths followed for the development of different sartans since the discovery of the first sartan, Losartan.     

Molecular dynamics simulations of pure methane and carbon dioxide hydrates: lattice constants and derivative properties

ABSTRACT

We report extensive molecular dynamics simulation results of pure methane and carbon dioxide hydrates at pressure and temperature conditions that are of interest to various practical applications. We focus on the calculation of the lattice constants of the two pure hydrates and their dependence on pressure and temperature. The calculated lattice constants are correlated using second order polynomials which are functions of either temperature or pressure. Finally, the obtained correlations are used in order to calculate two derivative properties, namely the isothermal compressibility and the isobaric thermal expansion coefficient. The current simulation results are also compared against reported experimental measurements and other simulation studies and good agreement is found for the case of isothermal compressibility. On the other hand, for the case of isobaric thermal expansion coefficient good agreement is found only with other simulation studies, while the simulation studies are in disagreement with experiments, particularly at low temperatures.     

Dissecting Hofmeister Effects: Direct Anion–Amide Interactions Are Weaker than Cation–Amide Binding

Whereas there is increasing evidence for ion‐induced protein destabilization through direct ion–protein interactions, the strength of the binding of anions to proteins relative to cation–protein binding has remained elusive. In this work, the rotational mobility of a model amide in aqueous solution was used as a reporter for the interactions of different anions with the amide group. Protein‐stabilizing salts such as KCl and KNO₃ do not affect the rotational mobility of the amide. Conversely, protein denaturants such as KSCN and KI markedly reduce the orientational freedom of the amide group. Thus these results provide evidence for a direct denaturation mechanism through ion–protein interactions. Comparing the present findings with results for cations shows that in contrast to common belief, anion–amide binding is weaker than cation–amide binding.     

Schmidt number effects in dissipative particle dynamics simulation of polymers

Simulation studies for dilute polymeric systems are presented using the dissipative particle dynamics method. By employing two different thermostats, the velocity-Verlet and Lowe's scheme, we show that the Schmidt number (S(c)) of the solvent strongly affects nonequilibrium polymeric quantities. The fractional extension of wormlike chains subjected to steady shear is obtained as a function of S(c). Poiseuille flow in microchannels for fixed polymer concentration and varying number of repeated units within a chain is simulated. The nonuniform concentration profiles and their dependence on S(c) are computed. We show the effect of the bounce-forward wall boundary condition on the depletion layer thickness. A power law fit of the velocity profile in stratified Poiseuille flow in a microchannel yields wall viscosities different from bulk values derived from uniform, steady plane Couette flow. The form of the velocity profiles indicates that the slip flow model is not useful for the conditions of these calculations.     

Transport of Pseudomonas putida in a 3-D Bench Scale Experimental Aquifer

This study is focused on the transport of Pseudomonas (P.) putida bacterial cells in a 3-D model aquifer. The pilot-scale aquifer consisted of a rectangular glass tank with internal dimensions: 120?cm length, 48?cm width, and 50?cm height, carefully packed with well-characterized quartz sand. The P. putida decay was adequately represented by a first-order model. Transport experiments with a conservative tracer and P. putida were conducted to characterize the aquifer and to investigate the bacterial behavior during transport in water saturated porous media. A 3-D, finite-difference numerical model for bacterial transport in saturated, homogeneous porous media was developed and was used to successfully fit the experimental data. Furthermore, theoretical interaction energy calculations suggested that the extended-DLVO theory seems to predict bacteria attachment onto the aquifer sand better than the classical DLVO theory.     

A hybrid approach for nonlinear computational aeroacoustics predictions

In many aeroacoustics applications involving nonlinear waves and obstructions in the far-field, approaches based on the classical acoustic analogy theory or the linearised Euler equations are unable to fully characterise the acoustic field. Therefore, computational aeroacoustics hybrid methods that incorporate nonlinear wave propagation have to be constructed. In this study, a hybrid approach coupling Navier–Stokes equations in the acoustic source region with nonlinear Euler equations in the acoustic propagation region is introduced and tested. The full Navier–Stokes equations are solved in the source region to identify the acoustic sources. The flow variables of interest are then transferred from the source region to the acoustic propagation region, where the full nonlinear Euler equations with source terms are solved. The transition between the two regions is made through a buffer zone where the flow variables are penalised via a source term added to the Euler equations. Tests were conducted on simple acoustic and vorticity disturbances, two-dimensional jets (Mach 0.9 and 2), and a three-dimensional jet (Mach 1.5), impinging on a wall. The method is proven to be effective and accurate in predicting sound pressure levels associated with the propagation of linear and nonlinear waves in the near- and far-field regions.