Elucidating lipid conformations in the ripple phase: Machine learning reveals four lipid populations.

A new mixed radial-angular, three-particle correlation function method in combination with unsupervised machine learning was applied to examine the emergence of the ripple phase in dipalmitoylphosphatidylcholine (DPPC) lipid bilayers using data from atomistic molecular dynamics simulations of system sizes ranging from 128 to 4096 lipids. Based on the acyl tail conformations, the analysis revealed the presence of four distinct conformational populations of lipids in the ripple phases of the DPPC lipid bilayers. The expected gel-like (ordered; Lo) and fluid-like (disordered; Ld) lipids are found along with their splayed tail equivalents (Lo,s and Ld,s). These lipids differ, based on their gauche distribution and tail packing. The disordered (Ld) and disordered-splayed (Ld,s) lipids spatially cluster in the ripple in the groove side, that is, in an asymmetric manner across the bilayer leaflets. The ripple phase does not contain large numbers of Ld lipids; instead they only exist on the interface of the groove side of the undulation. The bulk of the groove side is a complex coexistence of Lo,Lo,s, and Ld,s lipids. The convex side of the undulation contains predominantly Lo lipids. Thus, the structure of the ripple phase is neither a simple coexistence of ordered and disordered lipids nor a coexistence of ordered interdigitating gel-like (Lo) and ordered-splayed (Lo,s) lipids, but instead a coexistence of an ordered phase and a complex mixed phase. Principal component analysis further confirmed the existence of the four lipid groups.

Xenon and Krypton Dissolved in Water Form Nanoblobs: No Evidence for Nanobubbles.

We demonstrate, experimentally and by molecular dynamics simulations, that krypton and xenon form nanostructured water-gas domains. High pressure was applied to force the inert gases to dissolve in water following Henry's law, then the liquid was depressurized, centrifuged, and inspected by dynamic light scattering. The observed objects have similar sizes and electrical properties to nanobubbles, but we found that they have fairly neutral buoyancy even at high gravitational fields. We posit that the formed nano objects are not bubbles but blobs, unique structures conceived as clathrate-hydrate precursors, thus resolving the so-called Laplace pressure bubble catastrophe.

Eco-efficiency evaluation in wastewater treatment plants considering greenhouse gas emissions through the data envelopment analysis-tolerance model.

The eco-efficiency evaluation in wastewater treatment plants (WWTPs) is used to know and improve the environmental and economic efficiency of these processes, systems, products, and services. The eco-efficiency evaluations in WWTP contemplate the inputs to be minimized, the desirable results to be maximized, and the undesired results to be minimized. Data envelopment analysis (DEA) is a widely used method to evaluate the eco-efficiency of WWTPs; integrating several approaches in a single index, traditional DEA models do not take into account the uncertainty in the data. This study evaluates the eco-efficiency of a sample of Catalan WWTPs, considering the uncertainty of the data (DEA tolerance model), and it is for the first time that together with CO2, other greenhouse gas (GHG) such as CH4 and N2O are considered as part of the process outputs. GHG emissions were quantified using methods reported in the literature. Seven hundred twenty-nine eco-efficiency scores were estimated for each WWTP instead of a single score like conventional DEA models, analyzing optimistic and pessimistic scenarios. The WWTPs were classified according to the estimated eco-efficiency scores, accounting for the uncertainty in each of the scenarios, and demonstrating the changes in the performance of the WWTPs in the different scenarios. Only two WWTPs were eco-efficient in all the scenarios evaluated. This approach provides essential information to improve efficiency and innovation in the wastewater sector.

Cholesterol sequestration by xenon nano bubbles leads to lipid raft destabilization.

Combined coarse-grained (CG) and atomistic molecular dynamics (MD) simulations were performed to study the interactions of xenon with model lipid rafts consisting of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC) and cholesterol (Chol). At a concentration of 2 Xe/lipid we observed an unexpected result: spontaneous nucleation of Xe nano bubbles which rapidly plunged into the bilayer. In this process Chol, essential for raft stabilization, was pulled out from the raft into the hydrophobic zone. When concentration was further increased (3 Xe/lipid), the bubbles increase in size and disrupted both the membrane and raft. We computed the radial distribution functions, pair-wise potentials, second virial coefficients and Schlitter entropy to scrutinize the nature of the interactions. Our findings, concurring with a recent report on the origin of general anaesthesia (M. A. Pavel, E. N. Petersen, H. Wang, R. A. Lerner and S. B. Hansen, Proc. Natl. Acad. Sci. U. S. A., 2020, 117(24), 13757-13766), suggest that the well-known anaesthetic effect of Xe could be mediated by sequestration of Chol, which, in turn, compromises the stability of rafts where specialized proteins needed to produce the nervous signal are anchored.

Analysis of empirical methods for the quantification of N2O emissions in wastewater treatment plants: Comparison of emission results obtained from the IPCC Tier 1 methodology and the methodologies that integrate operational data.

Wastewater is a source of N2O emission that is generated, both directly from advanced treatment plants and indirectly from the discharge of wastewater into the natural environment, due to its remaining nitrogen content. There are a variety of methods based on different parameters used to calculate N2O emission in wastewater treatment plants. The methodology proposed by the IPCC is used as an international reference for national inventories. In this work, we use five international methodologies to calculate the N2O emission of the WWTPs in two areas with high population density: The Metropolitan Area of Barcelona (MAB) and Mexico City (MXC). The MAB has 100% population served and has advanced treatment plants (five WWTP) and traditional wastewater treatment plants (two WWTP), the MXC served 14% of its population and had advanced treatment plants (six WWTP) and traditional plants (nineteen WWTP) in 2016. The results obtained show that the IPCC and Das methodologies underestimate the emission of N2O by considering the per capita consumption of proteins as a constant nitrogen value and also by the suggested emission factors. The methodologies that use the operational data of each plant provide emission results closer to those found in the literature. The value of TN should be the parameter to be considered for a correct estimate of the N2O emission in the WWTPs. The emission factors currently used are very low, with a low level of confidence of up to 1.3%. The range currently used should be increased and have a minimum range of 0.03 kg N2O-N/kg N. The emission factors reported in the literature are very variable and with very high levels of uncertainty, and therefore underestimate the emission of N2O in WWTPs. More research should be done to obtain higher and more reliable emission factors than those currently used.

Pattern formation of stains from dried drops to identify spermatozoa motility.

We study how cell motility affects the stains left by the evaporation of droplets of a biofluid suspension containing mouse spermatozoa. The suspension, which contains also a high concentration of salts usually needed by motile cells, forms, upon drying, a crystallized pattern. We examine the structural characteristics of such patterns by optical microscopy. The analysis reveals that cell motility affects the formation of elongated crystals with lateral tips, as well as the creation of interlocked aggregates. We prove that a lacunarity algorithm based on polar symmetry, distinguishes among deposits generated by motile and non-motile cells with an accuracy greater than 95%.

Ionic interactions determine the morphology of dried alkali/liposome suspension droplets.

We sought to understand why saline drops produce intriguing patterns when drying in the presence of zwitterionic liposomes. Specifically, we would like to comprehend why the nature of such patterns is hierarchically driven by the Hofmeister series. The liposome suspension is made of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) with alkali metal chlorides. A complexity analysis of the patterns gives a fractal dimension around 1.71, which means that the drying process resembles a DLA mechanism. A physicochemical study, including the determination of zeta potential, molecular dynamics simulations, microrheology, and calorimetry, supports the fact that electrostatic interactions among head groups of phospholipids with alkali cations are the driven forces behind the assembling of the observed structures. Moreover, we found that the morphology of the dried droplets is sensitive to the substrate. Our findings could be used in a biological context, for example, to characterize cells in ionic media.