Marine Plastic Drift from the Mekong River to Southeast Asia

Southeast Asia is the world’s most polluted area in terms of marine plastics. The Mekong River is one of the largest rivers in the area, and ranked as somewhere between the 8th- and 11th-biggest contributor to plastics in the world’s oceans. Here, we investigate how microplastics drift from the Mekong river to Southeast Asia, and which coastlines are most exposed. We identify potential factors (wind drift, rivers, vertical mixing and sinking rates) that affect plastic drift in the region using the OpenDrift model with realistic wind and ocean currents for simulations between three months (summer and winter) and 15 months. We find that the seasonal drift is influenced by the monsoon systems and that most of the plastics strand in the Philippines and Indonesia. In addition, the role of wind drift is significant in strong winds. Vertical mixing and sinking rates are unknowns that affect the relative importance of wind drift (near the surface) and ocean currents. Simulations with different terminal velocities show that, unsurprisingly, the higher the terminal velocities are, the closer they deposit to the source. In light of the large uncertainties in sinking rates, we find that the plastic distribution has large uncertainties, but is clearly seasonal and influenced by wind, vertical mixing, river discharge and sinking rates. The Philippines and Indonesia are found to have the coastlines that are most exposed to plastic pollution from the Mekong river. This study shows that simulations of marine plastic drift are very variable, depending on many factors and assumptions. However, it provides more detailed information on marine plastic pollution in Southeast Asia, and hopefully helps authorities take more practical actions.publishedVersio

An Empirical Interpolation and Model-Variance Reduction Method for Computing Statistical Outputs of Parametrized Stochastic Partial Differential Equations

We present an empirical interpolation and model-variance reduction method for the fast and reliable computation of statistical outputs of parametrized stochastic elliptic partial differential equations. Our method consists of three main ingredients: (1) the real-time computation of reduced basis (RB) outputs approximating high-fidelity outputs computed with the hybridizable discontinuous Galerkin (HDG) discretization; (2) the empirical interpolation for an efficient offline-online decoupling of the parametric and stochastic inuence; and (3) a multilevel variance reduction method that exploits the statistical correlation between the low-fidelity approximations and the high-fidelity HDG dis- cretization to accelerate the convergence of the Monte Carlo simulations. The multilevel variance reduction method provides efficient computation of the statistical outputs by shifting most of the computational burden from the high-fidelity HDG approximation to the RB approximations. Fur- thermore, we develop a posteriori error estimates for our approximations of the statistical outputs. Based on these error estimates, we propose an algorithm for optimally choosing both the dimensions of the RB approximations and the size of Monte Carlo samples to achieve a given error tolerance. In addition, we extend the method to compute estimates for the gradients of the statistical out- puts. The proposed method is particularly useful for stochastic optimization problems where many evaluations of the objective function and its gradient are required

Modeling the electronic structure of organic materials: A solid-state physicist's perspective

Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order and the still debated doping mechanisms, has been engaging theorists with different backgrounds. Regardless of the common interest across the various communities active in this field, these efforts have not led so far to a truly interdisciplinary research area. In the attempt to move further in this direction, we present our perspective as solid-state theorists for the study of molecular materials in different states of matter. Considering exemplary systems belonging to well-known families of oligo-acenes and -thiophenes, we provide a quantitative description of electronic properties and optical excitations obtained with state-of-the-art first-principles methods such as density-functional theory and many-body perturbation theory. Simulating the systems as gas-phase molecules, clusters, and periodic lattices, we are able to identify short- and long-range effects in their electronic structure. While the latter are usually dominant in organic crystals, the former play an important role, too, especially in the case of donor/acceptor complexes. Furthermore, we demonstrate the viability of implicit schemes to evaluate band gaps of molecules embedded in isotropic and even anisotropic environments, in quantitative agreement with experiments. In the context of doped organic semiconductors, we show how the crystalline packing enhances the favorable characteristics of these systems for opto-electronic applications. The counter-intuitive behavior predicted for their electronic and optical properties is deciphered with the aid of a tight-binding model, which represents a connection to the most common approaches to evaluate transport properties in these materials

Modeling the electronic structure of organic materials: a solid-state physicist’s perspective

Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order and the still debated doping mechanisms, has been engaging theorists with different background. Regardless of the common interest across the various communities active in this field, these efforts have not led so far to a truly interdisciplinary research. In the attempt to move further in this direction, we present our perspective as solid-state theorists for the study of molecular materials in different states of matter, ranging from gas-phase compounds to crystalline samples. Considering exemplary systems belonging to the well-known families of oligo-acenes and -thiophenes, we provide a quantitative description of electronic properties and optical excitations obtained with state-of-the-art first-principles methods such as density-functional theory and many-body perturbation theory. Simulating the systems as gas-phase molecules, clusters, and periodic lattices, we are able to identify short- and long-range effects in their electronic structure. While the latter are usually dominant in organic crystals, the former play an important role, too, especially in the case of donor/accepetor complexes. To mitigate the numerical complexity of fully atomistic calculations on organic crystals, we demonstrate the viability of implicit schemes to evaluate band gaps of molecules embedded in isotropic and even anisotropic environments, in quantitative agreement with experiments. In the context of doped organic semiconductors, we show how the crystalline packing enhances the favorable characteristics of these systems for opto-electronic applications. The counter-intuitive behavior predicted for their electronic and optical properties is deciphered with the aid of a tight-binding model, which represents a connection to the most common approaches to evaluate transport properties in these materials.Bundesministerium für Bildung und Forschunghttp://dx.doi.org/10.13039/501100002347Deutsche Forschungsgemeinschafthttp://dx.doi.org/10.13039/501100001659Niedersächsisches Ministerium für Wissenschaft und Kulturhttp://dx.doi.org/10.13039/501100010570Peer Reviewe