Assessing the potential risk and relationship between microplastics and phthalates in surface seawater of a heavily human-impacted metropolitan bay in northern China.

The impacts of microplastics (MPs) and phthalates (PAEs), a class of MP-associated contaminants, on the marine environment are not thoroughly understood despite concern over their adverse effects on humans and ecosystems. Field studies linking MPs and PAEs in seawater have not yet been reported. We investigate for the first time the correlation between MPs contamination and the presence of PAEs in the surface seawater of Jiaozhou Bay (JZB), a semi-enclosed metropolitan bay in northern China heavily impacted by human activity.

A 3D numerical model to Track Marine Plastic Debris (TrackMPD): Sensitivity of microplastic trajectories and fates to particle dynamical properties and physical processes.

Numerical modelling is a key tool in understanding and determining the sources, trajectories and fates of micro-plastic debris (MPD). In this study, we introduce TrackMPD, a new modelling framework for the 3D transport of marine debris. TrackMPD fills the gaps in previous models by: (1) using a three-dimensional approach; (2) providing compatibility with a variety of ocean models; and (3) including a wide range of physical processes (advection, dispersion, windage, sinking, settling, beaching and re-floating) and MPD behaviours that depend on particle dynamical properties, and the fouling and degradation states.

Investigation of ozone deposition to vegetation under warm and dry conditions near the Eastern Mediterranean coast.

Dry deposition of ozone (O) to vegetation is an important removal pathway for tropospheric O, while O uptake through plant stomata negatively affects vegetation and leads to climate change. Both processes are controlled by vegetation characteristics and ambient conditions via complex mechanisms. Recent studies have revealed that these processes can be fundamentally impacted by coastal effects, and by dry and warm conditions in ways that have not been fully characterized, largely due to lack of measurements under such conditions.

Central place foragers select ocean surface convergent features despite differing foraging strategies.

Discovering the predictors of foraging locations can be challenging, and is often the critical missing piece for interpreting the ecological significance of observed movement patterns of predators. This is especially true in dynamic coastal marine systems, where planktonic food resources are diffuse and must be either physically or biologically concentrated to support upper trophic levels. In the Western Antarctic Peninsula, recent climate change has created new foraging sympatry between Adélie (Pygoscelis adeliae) and gentoo (P.

Measurement-based investigation of ozone deposition to vegetation under the effects of coastal and photochemical air pollution in the Eastern Mediterranean.

Dry deposition of ozone (O) to vegetation is an important pathway for its removal from the troposphere, and it can lead to adverse effects in plants and changes in climate. However, our mechanistic understanding of O dry deposition is insufficient to adequately account for it in global and regional models, primarily because this process is highly complicated by feedback mechanisms and sensitivity to specific characteristics of vegetative environment and atmospheric dynamics and composition. We hypothesized that measuring dry deposition of O to vegetation near the Eastern Mediterranean (EM) coast, where large variations in meteorological conditions and photochemical air pollution frequently occur, would enable identifying the mechanisms controlling O deposition to vegetation.

Variability in summer surface residence time within a West Antarctic Peninsula biological hotspot.

Palmer Deep canyon along the central West Antarctic Peninsula is known to have higher phytoplankton biomass than the surrounding non-canyon regions, but the circulation mechanisms that transport and locally concentrate phytoplankton and Antarctic krill, potentially increasing prey availability to upper-trophic-level predators such as penguins and cetaceans, are currently unknown. We deployed a three-site high-frequency radar network that provided hourly surface circulation maps over the Palmer Deep hotspot. A series of particle release experiments were used to estimate surface residence time and connectivity across the canyon.

Auto-correlated directional swimming can enhance settlement success and connectivity in fish larvae.

Larvae of coastal-marine fishes have been shown repeatedly to swim directionally in the pelagic environment. Yet, biophysical models of larval dispersal typically impose a Simple Random Walk (SRW) algorithm to simulate non-directional movement in the open ocean. Here we investigate the use of a Correlated Random Walk (CRW) algorithm; imposing auto-correlated directional swimming onto simulated larvae within a high-resolution 3D biophysical model of the Gulf of Aqaba, the Red Sea.

A new hybrid algorithm for finding the lowest minima of potential surfaces: approach and application to peptides.

A new algorithm is presented for finding the global minimum, and other low-lying minima, of a potential energy surface (PES) of biological molecules. The algorithm synergetically combines three well-known global optimization methods: the diffusion equation method (DEM), which involves smoothing the PES; a simulated annealing (SA) algorithm; and evolutionary programming (EP), whose population-oriented approach allows for a parallel search over different regions of the PES. Tests on five peptides having between 6 and 9 residues show that the code implementing the new combined algorithm is efficient and is found to outperform the constituent methods, DEM and SA.

Anharmonic vibrational calculations modeling the raman spectra of intermediates in the photoactive yellow protein (PYP) photocycle.

The role of anharmonic effects in the vibrational spectroscopy of the dark state and two major chromophore intermediates of the photoactive yellow protein (PYP) photocycle is examined via ab initio vibrational self-consistent field (VSCF) calculations and time-resolved resonance Raman spectroscopy. For the first time, anharmonicity is considered explicitly in calculating the vibrational spectra of an ensemble consisting of the PYP chromophore surrounded by model compounds used as mimics of the important active-site residues. Predictions of vibrational frequencies on an ab initio corrected semiempirical potential energy surface show remarkable agreement with experimental frequencies for all three states, thus shedding light on the potential along the reaction path.

Simulation of vibrational dephasing of I(2) in solid Kr using the semiclassical Liouville method.

In this paper, we present simulations of the decay of quantum coherence between vibrational states of I(2) in its ground (X) electronic state embedded in a cryogenic Kr matrix. We employ a numerical method based on the semiclassical limit of the quantum Liouville equation, which allows the simulation of the evolution and decay of quantum vibrational coherence using classical trajectories and ensemble averaging. The vibrational level-dependent interaction of the I(2)(X) oscillator with the rare-gas environment is modeled using a recently developed method for constructing state-dependent many-body potentials for quantum vibrations in a many-body classical environment [J.

Quantum vibrational state-dependent potentials for classical many-body simulations.

In this paper, we present a method for constructing simple state-dependent many-body potentials for quantum vibrations in a classical bath. The approach is based on an adiabatic separation between high-frequency quantum vibrational modes of the solute and the lower frequency classical motion of the solvent, and on a first-order perturbation theory description of the dependence of the quantum energies on bath configuration. In the simplest realization of the method, the delocalized quantum probability density of the vibrational mode is approximated by a sum of two delta functions, with positions and weights chosen to represent the lowest three moments of the exact distribution.