Modelling the superspreading of surfactant-laden droplets with computer simulation

The surfactant-driven superspreading of droplets on hydrophobic substrates is considered. A key element of the superspreading mechanism is the adsorption of surfactant molecules from the liquid-vapour interface onto the substrate through the contact line, which must be coordinated with the replenishment of interfaces with surfactant from the interior of the droplet. We use molecular dynamics simulations with coarse-grained force fields to provide a detailed structural description of the droplet shape and surfactant dynamics during the superspreading process. We also provide a simple method for accurate estimation of the contact angle subtended by the droplets at the contact line

A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics

Molecular dynamics simulations are employed to develop a theoretical model to predict the fluid-solid contact angle as a function of wall-sliding speed incorporating thermal fluctuations. A liquid bridge between counter-sliding walls is studied, with liquid-vapour interface-tracking, to explore the impact of wall-sliding speed on contact angle. The behaviour of the macroscopic contact angle varies linearly over a range of capillary numbers beyond which the liquid bridge pinches off, a behaviour supported by experimental results. Nonetheless, the liquid bridge provides an ideal test case to study molecular scale thermal fluctuations, which are shown to be well described by Gaussian distributions. A Langevin model for contact angle is parametrised to incorporate the mean, fluctuation and auto-correlations over a range of sliding speeds and temperatures. The resulting equations can be used as a proxy for the fully-detailed molecular dynamics simulation allowing them to be integrated within a continuum-scale solver

Molecular dynamics simulation of the superspreading of surfactant-laden droplets. A review

© 2019 by the authors. Superspreading is the rapid and complete spreading of surfactant-laden droplets on hydrophobic substrates. This phenomenon has been studied for many decades by experiment, theory, and simulation, but it has been only recently that molecular-level simulation has provided significant insights into the underlying mechanisms of superspreading thanks to the development of accurate force-fields and the increase of computational capabilities. Here, we review the main advances in this area that have surfaced from Molecular Dynamics simulation of all-atom and coarse-grained models highlighting and contrasting the main results and discussing various elements of the proposed mechanisms for superspreading. We anticipate that this review will stimulate further research on the interpretation of experimental results and the design of surfactants for applications requiring efficient spreading, such as coating technology.European Union’s Horizon 2020 research and innovation programme (Marie Skłodowska-Curie grant agreement No. 778104

Adsorption of hydrolysed polyacrylamide onto calcium carbonate

Carbonate rock strengthening using chemical techniques is a strategy to prevent excessive fines migration during oil and gas production. We provide herein a study of the adsorption of three types of hydrolysed polyacrylamide (HPAM) of different molecular weight (F3330S, 11–13 MDa; F3530 S, 15–17 MDa; F3630S, 18–20 MDa) onto calcium carbonate (CaCO3) particles via spectrophotometry using a Shimadzu UV-2600 spectrometer. The results are compared to different adsorption isotherms and kinetic models. The Langmuir isotherm shows the highest correlation coefficient (R2 > 0.97) with equilibrium parameters (RL) ranging between 0 and 1 for all three HPAMs, suggesting a favorable monolayer adsorption of HPAM onto CaCO3. The adsorption follows pseudo-second order kinetics, indicating that the interaction of HPAM with CaCO3 is largely dependent on the adsorbate concentration. An adsorption plot reveals that the amount of HPAM adsorbed onto CaCO3 at equilibrium increases with higher polymer molecular weight; the equilibrium adsorbed values for F3330S, F3530S and F3630S are approximately 0.24 mg/m2, 0.31 mg/m2, and 0.43 mg/m2, respectively. Zeta potential analysis shows that CaCO3 has a zeta potential of +12.32 mV, which transitions into negative values upon introducing HPAM. The point of zero charge (PZC) is observed at HPAM dosage between 40 to 50 ppm, in which the pH here lies between 9–10

Reasons and Means to Model Preferences as Incomplete

Literature involving preferences of artificial agents or human beings often assume their preferences can be represented using a complete transitive binary relation. Much has been written however on different models of preferences. We review some of the reasons that have been put forward to justify more complex modeling, and review some of the techniques that have been proposed to obtain models of such preferences

STK295900, a Dual Inhibitor of Topoisomerase 1 and 2, Induces G<inf>2</inf> Arrest in the Absence of DNA Damage

STK295900, a small synthetic molecule belonging to a class of symmetric bibenzimidazoles, exhibits antiproliferative activity against various human cancer cell lines from different origins. Examining the effect of STK295900 in HeLa cells indicates that it induces G2 phase arrest without invoking DNA damage. Further analysis shows that STK295900 inhibits DNA relaxation that is mediated by topoisomerase 1 (Top 1) and topoisomerase 2 (Top 2) in vitro. In addition, STK295900 also exhibits protective effect against DNA damage induced by camptothecin. However, STK295900 does not affect etoposide-induced DNA damage. Moreover, STK295900 preferentially exerts cytotoxic effect on cancer cell lines while camptothecin, etoposide, and Hoechst 33342 affected both cancer and normal cells. Therefore, STK295900 has a potential to be developed as an anticancer chemotherapeutic agent. © 2013 Kim et al

Fitness Ranking of Individual Mutants Drives Patterns of Epistatic Interactions in HIV-1

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited

Detection of kdr and ace-1 mutations in wild populations of Anopheles arabiensis and An. melas in a residual malaria transmission area of Senegal.

In the central western Senegal, malaria transmission has been reduced low due to the combination of several effective control interventions. However, despite this encouraging achievement, residual malaria transmission still occurring in few areas, mainly ensured by An. arabiensis and An. melas. The resurgence or the persistence of the disease may have originated from the increase and the spread of insecticide resistance genes among natural malaria vectors populations. Therefore, assessing the status and mechanisms of insecticides resistance among targeted malaria vectors is of highest importance to better characterize factors underlying the residual transmission where it occurs. Malaria vectors were collected from three selected villages using nocturnal human landing catches (HLC) and pyrethrum spray collections (PSC) methods. An. gambiae s.l. specimens were identified at the species level then genotyped for the presence of kdr-west (L1014F), kdr-east (L1014S) and ace-1R mutations by qPCR. An. arabiensis (69.36%) and An. melas (27.99%) were the most common species of the Gambiae complex in the study area. Among An. arabiensis population, the allelic frequency of the kdr-east (22.66%) was relatively higher than for kdr-west mutation (9.96%). While for An. melas populations, the overall frequencies of both mutations were very low, being respectively 1.12% and 0.40% for the L1014S and L1014F mutations. With a global frequency of 2%, only the heterozygous form of the G119S mutation was found only in An. arabiensis and in all the study sites. The widespread occurrence of the kdr mutation in both An. arabiensis and An. melas natural populations, respectively the main and focal vectors in the central-western Senegal, may have contributed to maintaining malaria transmission in the area. Thus, compromising the effectiveness of pyrethroids-based vector control measures and the National Elimination Goal. Therefore, monitoring and managing properly insecticide resistance became a key programmatic intervention to achieve the elimination goal where feasible, as aimed by Senegal. Noteworthy, this is the first report of the ace-1 mutation in natural populations of An. arabiensis from Senegal, which need to be closely monitored to preserve one of the essential insecticide classes used in IRS to control the pyrethroids-resistant populations