Application of the level-set method to the implicit solvation of nonpolar molecules

A level-set method is developed for numerically capturing the equilibrium solute-solvent interface that is defined by the recently proposed variational implicit solvent model (Dzubiella, Swanson, and McCammon, Phys. Rev. Lett. {\bf 104}, 527 (2006) and J. Chem.\Phys. {\bf 124}, 084905 (2006)). In the level-set method, a possible solute-solvent interface is represented by the zero level-set (i.e., the zero level surface) of a level-set function and is eventually evolved into the equilibrium solute-solvent interface. The evolution law is determined by minimization of a solvation free energy {\it functional} that couples both the interfacial energy and the van der Waals type solute-solvent interaction energy. The surface evolution is thus an energy minimizing process, and the equilibrium solute-solvent interface is an output of this process. The method is implemented and applied to the solvation of nonpolar molecules such as two xenon atoms, two parallel paraffin plates, helical alkane chains, and a single fullerene $C_{60}$. The level-set solutions show good agreement for the solvation energies when compared to available molecular dynamics simulations. In particular, the method captures solvent dewetting (nanobubble formation) and quantitatively describes the interaction in the strongly hydrophobic plate system

Environment and phenology shape local adaptation in thermal performance

Populations within species often exhibit variation in traits that reflect local adaptation and further shape existing adaptive potential for species to respond to climate change. However, our mechanistic understanding of how the environment shapes trait variation remains poor. Here, we used common garden experiments to quantify thermal performance in eight populations of the marine snail Urosalpinx cinerea across thermal gradients on the Atlantic and the Pacific coasts of North America. We then evaluated the relationship between thermal performance and environmental metrics derived from time-series data. Our results reveal a novel pattern of ‘mixed’ trait performance adaptation, where thermal optima were positively correlated with spawning temperature (cogradient variation), while maximum trait performance was negatively correlated with season length (countergradient variation). This counterintuitive pattern probably arises because of phenological shifts in the spawning season, whereby ‘cold’ populations delay spawning until later in the year when temperatures are warmer compared to ‘warm’ populations that spawn earlier in the year when temperatures are cooler. Our results show that variation in thermal performance can be shaped by multiple facets of the environment and are linked to organismal phenology and natural history. Understanding the impacts of climate change on organisms, therefore, requires the knowledge of how climate change will alter different aspects of the thermal environment

Diminished warming tolerance and plasticity in low-latitude populations of a marine gastropod

Models of species response to climate change often assume that physiological traits are invariant across populations. Neglecting potential intraspecific variation may overlook the possibility that some populations are more resilient or susceptible than others, creating inaccurate predictions of climate impacts. In addition, phenotypic plasticity can contribute to trait variation and may mediate sensitivity to climate. Quantifying such forms of intraspecific variation can improve our understanding of how climate can affect ecologically important species, such as invasive predators. Here, we quantified thermal performance (tolerance, acclimation capacity, developmental traits) across seven populations of the predatory marine snail (Urosalpinx cinerea) from native Atlantic and non-native Pacific coast populations in the USA. Using common garden experiments, we assessed the effects of source population and developmental acclimation on thermal tolerance and developmental traits of F1 snails. We then estimated climate sensitivity by calculating warming tolerance (thermal tolerance − habitat temperature), using field environmental data. We report that low-latitude populations had greater thermal tolerance than their high latitude counterparts. However, these same low-latitude populations exhibited decreased thermal tolerance when exposed to environmentally realistic higher acclimation temperatures. Low-latitude native populations had the greatest climate sensitivity (habitat temperatures near thermal limits). In contrast, invasive Pacific snails had the lowest climate sensitivity, suggesting that these populations are likely to persist and drive negative impacts on native biodiversity. Developmental rate significantly increased in embryos sourced from populations with greater habitat temperature but had variable effects on clutch size and hatching success. Thus, warming can produce widely divergent responses within the same species, resulting in enhanced impacts in the non-native range and extirpation in the native range. Broadly, our results highlight how intraspecific variation can alter management decisions, as this may clarify whether management efforts should be focused on many or only a few populations

Carbon Dioxide Reforming with Natural Gas and Coal using Chemical Looping

Researchers are developing chemical looping technologies to convert of carbonaceous fuels to high value chemicals and/or electricity with minimal CO2 emission. These processes use a metal oxide or metal sulphate to partially or to fully oxidize the fuel source to the desired product while being regenerated with air and/or steam in a separate reactor. The chemical looping redox reaction pathway is capable of high product yield without the need for molecular oxygen and with minimal product separation costs. The Ohio State University is developing an advanced CO2 reforming using the chemical looping technique to produce syngas with carbonaceous fuels such as coal/biomass and natural gas. The OSU chemical looping reforming process uses an iron-based oxygen carrier (OC) in a co-current moving bed reactor for syngas generation. The OC circulates between two reactors, a reducer and oxidizer, allowing for the continuous production of syngas and regeneration of the OC, respectively. The present paper discusses the reaction mechanism for CO2 reforming with the OC and reducing fuel, process simulation studies for the integration of chemical looping reforming process with gas-to-liquid plant, and experimental studies conducted at the bench and 15 kWth sub-pilot scale. This presentation will focus on the theoretical thermodynamic rationale and validating experimental results for using a co-current moving bed reducer and an optimized iron-based OC particle

Quark Matter in Neutron Stars: An apercu

The existence of deconfined quark matter in the superdense interior of neutron stars is a key question that has drawn considerable attention over the past few decades. Quark matter can comprise an arbitrary fraction of the star, from 0 for a pure neutron star to 1 for a pure quark star, depending on the equation of state of matter at high density. From an astrophysical viewpoint, these two extreme cases are generally expected to manifest different observational signatures. An intermediate fraction implies a hybrid star, where the interior consists of mixed or homogeneous phases of quark and nuclear matter, depending on surface and Coulomb energy costs, as well as other finite size and screening effects. In this brief review article, we discuss what we can deduce about quark matter in neutron stars in light of recent exciting developments in neutron star observations. We state the theoretical ideas underlying the equation of state of dense quark matter, including color superconducting quark matter. We also highlight recent advances stemming from re-examination of an old paradigm for the surface structure of quark stars and discuss possible evolutionary scenarios from neutron stars to quark stars, with emphasis on astrophysical observations.Comment: 15 pages, 1 figure. Invited review for Modern Physics Letters

Universal Loss Dynamics in a Unitary Bose Gas

The low temperature unitary Bose gas is a fundamental paradigm in few-body and many-body physics, attracting wide theoretical and experimental interest. Here we first present a theoretical model that describes the dynamic competition between two-body evaporation and three-body re-combination in a harmonically trapped unitary atomic gas above the condensation temperature. We identify a universal magic trap depth where, within some parameter range, evaporative cooling is balanced by recombination heating and the gas temperature stays constant. Our model is developed for the usual three-dimensional evaporation regime as well as the 2D evaporation case. Experiments performed with unitary 133 Cs and 7 Li atoms fully support our predictions and enable quantitative measurements of the 3-body recombination rate in the low temperature domain. In particular, we measure for the first time the Efimov inelasticity parameter $\eta$ * = 0.098(7) for the 47.8-G d-wave Feshbach resonance in 133 Cs. Combined 133 Cs and 7 Li experimental data allow investigations of loss dynamics over two orders of magnitude in temperature and four orders of magnitude in three-body loss. We confirm the 1/T 2 temperature universality law up to the constant $\eta$ *

Constraints on the perturbed mutual motion in Didymos due to impact-induced deformation of its primary after the DART impact

Binary near-Earth asteroid (65803) Didymos is the target of the proposed NASA Double Asteroid Redirection Test (DART), part of the Asteroid Impact & Deflection Assessment (AIDA) mission concept. In this mission, the DART spacecraft is planned to impact the secondary body of Didymos, perturbing mutual dynamics of the system. The primary body is currently rotating at a spin period close to the spin barrier of asteroids, and materials ejected from the secondary due to the DART impact are likely to reach the primary. These conditions may cause the primary to reshape, due to landslides, or internal deformation, changing the permanent gravity field. Here, we propose that if shape deformation of the primary occurs, the mutual orbit of the system would be perturbed due to a change in the gravity field. We use a numerical simulation technique based on the full two-body problem to investigate the shape effect on the mutual dynamics in Didymos after the DART impact. The results show that under constant volume, shape deformation induces strong perturbation in the mutual motion. We find that the deformation process always causes the orbital period of the system to become shorter. If surface layers with a thickness greater than ~0.4 m on the poles of the primary move down to the equatorial region due to the DART impact, a change in the orbital period of the system and in the spin period of the primary will be detected by ground-based measurement.Comment: 8 pages, 7 figures, 2 tables, accepted for publication in MNRA