A Column-Generation Approach for a Short-Term Production Planning Problem in Closed-Loop Supply Chains

We present a new model formulation for a multi-product lot-sizing problem with product returns and remanufacturing subject to a capacity constraint. The given external demand of the products has to be satisfied by remanufactured or newly produced goods. The objective is to determine a feasible production plan, which minimizes production, holding, and setup costs. As the LP relaxation of a model formulation based on the well-known CLSP leads to very poor lower bounds, we propose a column-generation approach to determine tighter bounds. The lower bound obtained by column generation can be easily transferred into a feasible solution by a truncated branch-and-bound approach using CPLEX. The results of an extensive numerical study show the high solution quality of the proposed solution approach.

Supramolecular Organization of Heptapyrenotide Oligomers—An in Depth Investigation by Molecular Dynamics Simulations

We present a molecular modeling study based on ab initio and classical molecular dynamics calculations, for the investigation of the tridimensional structure and supramolecular assembly formation of heptapyrenotide oligomers in water solution. Our calculations show that free oligomers self-assemble in helical structures characterized by an inner core formed by π- stacked pyrene units, and external grooves formed by the linker moieties. The coiling of the linkers has high ordering, dominated by hydrogen-bond interactions among the phosphate and amide groups. Our models support a mechanism of longitudinal supramolecular oligomerization based on interstrand pyrene intercalation. Only a minimal number of pyrene units intercalate at one end, favoring formation of very extended longitudinal chains, as also detected by AFM experiment. Our results provide a structural explanation of the mechanism of chirality amplification in 1:1 mixtures of standard heptapyrenotides and modified oligomers with covalently linked deoxycytidine, based on selective molecular recognition and binding of the nucleotide to the groove of the left-wound helix.

Impact of volcanic stratospheric aerosols on diurnal temperature range in Europe over the past 200 years: Observations versus model simulations

We analyze the impact of stratospheric volcanic aerosols on the diurnal temperature range (DTR) over Europe using long-term subdaily station records. We compare the results with a 28-member ensemble of European Centre/Hamburg version 5.4 (ECHAM5.4) general circulation model simulations. Eight stratospheric volcanic eruptions during the instrumental period are investigated. Seasonal all- and clear-sky DTR anomalies are compared with contemporary (approximately 20 year) reference periods. Clear sky is used to eliminate cloud effects and better estimate the signal from the direct radiative forcing of the volcanic aerosols. We do not find a consistent effect of stratospheric aerosols on all-sky DTR. For clear skies, we find average DTR anomalies of −0.08°C (−0.13°C) in the observations (in the model), with the largest effect in the second winter after the eruption. Although the clear-sky DTR anomalies from different stations, volcanic eruptions, and seasons show heterogeneous signals in terms of order of magnitude and sign, the significantly negative DTR anomalies (e.g., after the Tambora eruption) are qualitatively consistent with other studies. Referencing with clear-sky DTR anomalies to the radiative forcing from stratospheric volcanic eruptions, we find the resulting sensitivity to be of the same order of magnitude as previously published estimates for tropospheric aerosols during the so-called “global dimming” period (i.e., 1950s to 1980s). Analyzing cloud cover changes after volcanic eruptions reveals an increase in clear-sky days in both data sets. Quantifying the impact of stratospheric volcanic eruptions on clear-sky DTR over Europe provides valuable information for the study of the radiative effect of stratospheric aerosols and for geo-engineering purposes.

Sulfamethoxazole induces a switch mechanism in T cell receptors containing TCRVβ20-1, altering pHLA recognition

T cell receptors (TCR) containing Vβ20-1 have been implicated in a wide range of T cell mediated disease and allergic reactions, making it a target for understanding these. Mechanics of T cell receptors are largely unexplained by static structures available from x-ray crystallographic studies. A small number of molecular dynamic simulations have been conducted on TCR, however are currently lacking either portions of the receptor or explanations for differences between binding and non-binding TCR recognition of respective peptide-HLA. We performed molecular dynamic simulations of a TCR containing variable domain Vβ20-1, sequenced from drug responsive T cells. These were initially from a patient showing maculopapular eruptions in response to the sulfanilamide-antibiotic sulfamethoxazole (SMX). The CDR2β domain of this TCR was found to dock SMX with high affinity. Using this compound as a perturbation, overall mechanisms involved in responses mediated by this receptor were explored, showing a chemical action on the TCR free from HLA or peptide interaction. Our simulations show two completely separate modes of binding cognate peptide-HLA complexes, with an increased affinity induced by SMX bound to the Vβ20-1. Overall binding of the TCR is mediated through a primary recognition by either the variable β or α domain, and a switch in recognition within these across TCR loops contacting the peptide and HLA occurs when SMX is present in the CDR2β loop. Large binding affinity differences are induced by summed small amino acid changes primarily by SMX modifying only three critical CDR2β loop amino acid positions. These residues, TYRβ57, ASPβ64, and LYSβ65 initially hold hydrogen bonds from the CDR2β to adjacent CDR loops. Effects from SMX binding are amplified and traverse longer distances through internal TCR hydrogen bonding networks, controlling the overall TCR conformation. Thus, the CDR2β of Vβ20-1 acts as a ligand controlled switch affecting overall TCR binding affinity.

Large-scale temperature response to external forcing in simulations and reconstructions of the last millennium

Understanding natural climate variability and its driving factors is crucial to assessing future climate change. Therefore, comparing proxy-based climate reconstructions with forcing factors as well as comparing these with paleoclimate model simulations is key to gaining insights into the relative roles of internal versus forced variability. A review of the state of modelling of the climate of the last millennium prior to the CMIP5–PMIP3 (Coupled Model Intercomparison Project Phase 5–Paleoclimate Modelling Intercomparison Project Phase 3) coordinated effort is presented and compared to the available temperature reconstructions. Simulations and reconstructions broadly agree on reproducing the major temperature changes and suggest an overall linear response to external forcing on multidecadal or longer timescales. Internal variability is found to have an important influence at hemispheric and global scales. The spatial distribution of simulated temperature changes during the transition from the Medieval Climate Anomaly to the Little Ice Age disagrees with that found in the reconstructions. Thus, either internal variability is a possible major player in shaping temperature changes through the millennium or the model simulations have problems realistically representing the response pattern to external forcing. A last millennium transient climate response (LMTCR) is defined to provide a quantitative framework for analysing the consistency between simulated and reconstructed climate. Beyond an overall agreement between simulated and reconstructed LMTCR ranges, this analysis is able to single out specific discrepancies between some reconstructions and the ensemble of simulations. The disagreement is found in the cases where the reconstructions show reduced covariability with external forcings or when they present high rates of temperature change.

Transient simulations of the carbon and nitrogen dynamics in northern peatlands: from the Last Glacial Maximum to the 21st century

The development of northern high-latitude peatlands played an important role in the carbon (C) balance of the land biosphere since the Last Glacial Maximum (LGM). At present, carbon storage in northern peatlands is substantial and estimated to be 500 ± 100 Pg C (1 Pg C = 1015 g C). Here, we develop and apply a peatland module embedded in a dynamic global vegetation and land surface process model (LPX-Bern 1.0). The peatland module features a dynamic nitrogen cycle, a dynamic C transfer between peatland acrotelm (upper oxic layer) and catotelm (deep anoxic layer), hydrology- and temperature-dependent respiration rates, and peatland specific plant functional types. Nitrogen limitation down-regulates average modern net primary productivity over peatlands by about half. Decadal acrotelm-to-catotelm C fluxes vary between −20 and +50 g C m−2 yr−1 over the Holocene. Key model parameters are calibrated with reconstructed peat accumulation rates from peat-core data. The model reproduces the major features of the peat core data and of the observation-based modern circumpolar soil carbon distribution. Results from a set of simulations for possible evolutions of northern peat development and areal extent show that soil C stocks in modern peatlands increased by 365–550 Pg C since the LGM, of which 175–272 Pg C accumulated between 11 and 5 kyr BP. Furthermore, our simulations suggest a persistent C sequestration rate of 35–50 Pg C per 1000 yr in present-day peatlands under current climate conditions, and that this C sink could either sustain or turn towards a source by 2100 AD depending on climate trajectories as projected for different representative greenhouse gas concentration pathways.

Greenland accumulation and its connection to the large-scale atmospheric circulation in ERA-Interim and paleoclimate simulations

Changes in Greenland accumulation and the stability in the relationship between accumulation variability and large-scale circulation are assessed by performing time-slice simulations for the present day, the preindustrial era, the early Holocene, and the Last Glacial Maximum (LGM) with a comprehensive climate model. The stability issue is an important prerequisite for reconstructions of Northern Hemisphere atmospheric circulation variability based on accumulation or precipitation proxy records from Greenland ice cores. The analysis reveals that the relationship between accumulation variability and large-scale circulation undergoes a significant seasonal cycle. As the contributions of the individual seasons to the annual signal change, annual mean accumulation variability is not necessarily related to the same atmospheric circulation patterns during the different climate states. Interestingly, within a season, local Greenland accumulation variability is indeed linked to a consistent circulation pattern, which is observed for all studied climate periods, even for the LGM. Hence, it would be possible to deduce a reliable reconstruction of seasonal atmospheric variability (e.g., for North Atlantic winters) if an accumulation or precipitation proxy were available that resolves single seasons. We further show that the simulated impacts of orbital forcing and changes in the ice sheet topography on Greenland accumulation exhibit strong spatial differences, emphasizing that accumulation records from different ice core sites regarding both interannual and long-term (centennial to millennial) variability cannot be expected to look alike since they include a distinct local signature. The only uniform signal to external forcing is the strong decrease in Greenland accumulation during glacial (LGM) conditions and an increase associated with the recent rise in greenhouse gas concentrations.

A Model Study of the Circulation in the Pearl River Estuary (PRE) and Its Adjacent Coastal Waters: 1. Simulations and Comparison with Observations

The Princeton Ocean Model is used to study the circulation features in the Pearl River Estuary and their responses to tide, river discharge, wind, and heat flux in the winter dry and summer wet seasons. The model has an orthogonal curvilinear grid in the horizontal plane with variable spacing from 0.5 km in the estuary to 1 km on the shelf and 15 sigma levels in the vertical direction. The initial conditions and the subtidal open boundary forcing are obtained from an associated larger-scale model of the northern South China Sea. Buoyancy forcing uses the climatological monthly heat fluxes and river discharges, and both the climatological monthly wind and the realistic wind are used in the sensitivity experiments. The tidal forcing is represented by sinusoidal functions with the observed amplitudes and phases. In this paper, the simulated tide is first examined. The simulated seasonal distributions of the salinity, as well as the temporal variations of the salinity and velocity over a tidal cycle are described and then compared with the in situ survey data from July 1999 and January 2000. The model successfully reproduces the main hydrodynamic processes, such as the stratification, mixing, frontal dynamics, summer upwelling, two-layer gravitational circulation, etc., and the distributions of hydrodynamic parameters in the Pearl River Estuary and coastal waters for both the winter and the summer season.

Regional climate model simulations for Europe at 6 and 0.2 k BP: sensitivity to changes in anthropogenic deforestation

This study aims to evaluate the direct effects of anthropogenic deforestation on simulated climate at two contrasting periods in the Holocene, ~6 and ~0.2 k BP in Europe. We apply We apply the Rossby Centre regional climate model RCA3, a regional climate model with 50 km spatial resolution, for both time periods, considering three alternative descriptions of the past vegetation: (i) potential natural vegetation (V) simulated by the dynamic vegetation model LPJ-GUESS, (ii) potential vegetation with anthropogenic land use (deforestation) from the HYDE3.1 (History Database of the Global Environment) scenario (V + H3.1), and (iii) potential vegetation with anthropogenic land use from the KK10 scenario (V + KK10). The climate model results show that the simulated effects of deforestation depend on both local/regional climate and vegetation characteristics. At ~6 k BP the extent of simulated deforestation in Europe is generally small, but there are areas where deforestation is large enough to produce significant differences in summer temperatures of 0.5–1 °C. At ~0.2 k BP, extensive deforestation, particularly according to the KK10 model, leads to significant temperature differences in large parts of Europe in both winter and summer. In winter, deforestation leads to lower temperatures because of the differences in albedo between forested and unforested areas, particularly in the snow-covered regions. In summer, deforestation leads to higher temperatures in central and eastern Europe because evapotranspiration from unforested areas is lower than from forests. Summer evaporation is already limited in the southernmost parts of Europe under potential vegetation conditions and, therefore, cannot become much lower. Accordingly, the albedo effect dominates in southern Europe also in summer, which implies that deforestation causes a decrease in temperatures. Differences in summer temperature due to deforestation range from −1 °C in south-western Europe to +1 °C in eastern Europe. The choice of anthropogenic land-cover scenario has a significant influence on the simulated climate, but uncertainties in palaeoclimate proxy data for the two time periods do not allow for a definitive discrimination among climate model results.

The Nature of Scientific Proof in the Age of Simulations. Is numerical mimicry a third way of establishing truth?

Is numerical mimicry a third way of establishing truth? Kevin Heng received his M.S. and Ph.D. in astrophysics from the Joint Institute for Laboratory Astrophysics (JILA) and the University of Colorado at Boulder. He joined the Institute for Advanced Study in Princeton from 2007 to 2010, first as a Member and later as the Frank & Peggy Taplin Member. From 2010 to 2012 he was a Zwicky Prize Fellow at ETH Z¨urich (the Swiss Federal Institute of Technology). In 2013, he joined the Center for Space and Habitability (CSH) at the University of Bern, Switzerland, as a tenure-track assistant professor, where he leads the Exoplanets and Exoclimes Group. He has worked on, and maintains, a broad range of interests in astrophysics: shocks, extrasolar asteroid belts, planet formation, fluid dynamics, brown dwarfs and exoplanets. He coordinates the Exoclimes Simulation Platform (ESP), an open-source set of theoretical tools designed for studying the basic physics and chemistry of exoplanetary atmospheres and climates (www.exoclime.org). He is involved in the CHEOPS (Characterizing Exoplanet Satellite) space telescope, a mission approved by the European Space Agency (ESA) and led by Switzerland. He spends a fair amount of time humbly learning the lessons gleaned from studying the Earth and Solar System planets, as related to him by atmospheric, climate and planetary scientists. He received a Sigma Xi Grant-in-Aid of Research in 2006

ON THE EXISTENCE OF SHOCKS IN IRRADIATED EXOPLANETARY ATMOSPHERES

Supersonic flows are expected to exist in the atmospheres of irradiated exoplanets, but the question of whether shocks develop lingers. Specifically, it reduces to whether continuous flow in a closed loop may become supersonic and if some portions of the supersonic flow steepen into shocks. We first demonstrate that continuous, supersonic flow may exist in two flavors: isentropic and non-isentropic, with shocks being included in the latter class of solutions. Supersonic flow is a necessary but insufficient condition for shocks to develop. The development of a shock requires the characteristics of neighboring points in a flow to intersect. We demonstrate that the intersection of characteristics may be quantified via the knowledge of the Mach number. Finally, we examine three-dimensional simulations of hot Jovian atmospheres and demonstrate that shock formation is expected to occur mostly on the dayside hemisphere, upstream of the substellar point, because the enhanced temperatures near the substellar point provide a natural pressure barrier for the returning flow. Understanding the role of shocks in irradiated exoplanetary atmospheres is relevant to correctly modeling observables such as the peak offsets of infrared phase curves.

Mechanisms of Ligand–Protein Interaction in Sec-14-like Transporters Investigated by Computer Simulations

We review our recent work on protein-ligand interactions in vitamin transporters of the Sec-14-like protein. Our studies focused on the cellular-retinaldehyde binding protein (CRALBP) and the alpha-tocopherol transfer protein (alpha-TTP). CRALBP is responsible for mobilisation and photo-protection of short-chain cis-retinoids in the dim-light visual cycle or rod photoreceptors. alpha-TTP is a key protein responsible for selection and retention of RRR-alpha-tocopherol, the most active isoform of vitamin E in superior animals. Our simulation studies evidence how subtle chemical variations in the substrate can lead to significant distortion in the structure of the complex, and how these changes can either lead to new protein function, or be used to model engineered protein variants with tailored properties. Finally, we show how integration of computational and experimental results can contribute in synergy to the understanding of fundamental processes at the biomolecular scale.

Towards understanding thermal jet quenching via lattice simulations

After reviewing how simulations employing classical lattice gauge theory permit to test a conjectured Euclideanization property of a light-cone Wilson loop in a thermal non-Abelian plasma, we show how Euclidean data can in turn be used to estimate the transverse collision kernel, C(k⊥), characterizing the broadening of a high-energy jet. First results, based on data produced recently by Panero et al, suggest that C(k⊥) is enhanced over the known NLO result in a soft regime k⊥ < a few T. The shape of k3⊥ C(k⊥) is consistent with a Gaussian at small k⊥.

One-loop SQCD corrections to the decay of top squarks to charm and neutralino in the generic MSSM

In this article we calculate the one-loop supersymmetric QCD (SQCD) corrections to the decay u˜1→cχ˜01 in the minimal supersymmetric standard model with generic flavor structure. This decay mode is phenomenologically important if the mass difference between the lightest squark u˜1 (which is assumed to be mainly stoplike) and the neutralino lightest supersymmetric particle χ˜01 is smaller than the top mass. In such a scenario u˜1→tχ˜01 is kinematically not allowed and searches for u˜1→Wbχ˜01 and u˜1→cχ˜01 are performed. A large decay rate for u˜1→cχ˜01 can weaken the LHC bounds from u˜1→Wbχ01 which are usually obtained under the assumption Br[u˜1→Wbχ01]=100%. We find the SQCD corrections enhance Γ[u˜1→cχ˜01] by approximately 10% if the flavor violation originates from bilinear terms. If flavor violation originates from trilinear terms, the effect can be ±50% or more, depending on the sign of At. We note that connecting a theory of supersymmetry breaking to LHC observables, the shift from the DR¯¯¯¯¯ to the on-shell mass is numerically very important for light stop decays.