Size‐Dependence of the Melting Temperature of Individual Au Nanoparticles

Nanoparticles have an immense importance in various fields, such as medicine, catalysis, and various technological applications. Nanoparticles exhibit a significant depression in melting point as their size goes below ≈10 nm. However, nanoparticles are frequently used in high temperature applications such as catalysis where temperatures often exceed several 100 degrees which makes it interesting to study not only the melting temperature depression, but also how the melting progresses through the particle. Using high‐resolution transmission electron microscopy, the melting process of gold nanoparticles in the size range of 2–20 nm Au nanoparticles combined with molecular dynamics studies is investigated. A linear dependence of the melting temperature on the inverse particle size is confirmed; electron microscopy imaging reveals that the particles start melting at the surface and the liquid shell formed then rapidly expands to the particle core.     

LP formulations of the shortest path tree problem

Based on a pair of primal-dual LP formulations of the shortest path tree problem, the first algorithmic approach to reoptimizing the shortest paths subject to changes in the edge weights was proposed by S. Pallottino and M.G. Scutellá in 2003. We shall here focus solely on their introductory sections, propose some simplifications of the models considered, and finally relate the resulting models to the presentation of single-source shortest path problems in textbooks treating this subject with but limited or no reference to LP.Received: April 2004, Revised: August 2004, MSC classification: 90C05, 90C35, 90B10 Dedicated to the memory of Stefano Pallottino     

Finiteness of the number of solutions of Plateau’s problem for polygonal boundary curves II

In this article, the author proves that a simple closed polygon can bound only finitely many immersed minimal surfaces of disc-type if it meets the following two requirements: firstly it has to bound only minimal surfaces without boundary branch points, and secondly its total curvature, i.e. the sum of the exterior angles at its N + 3 vertices, has to be smaller than 6π.      

Five-torsion in the homology of the matching complex on 14 vertices

J.L. Andersen proved that there is 5-torsion in the bottom nonvanishing homology group of the simplicial complex of graphs of degree at most two on seven vertices. We use this result to demonstrate that there is 5-torsion also in the bottom nonvanishing homology group of the matching complex on 14 vertices. Combining our observation with results due to Bouc and to Shareshian and Wachs, we conclude that the case n=14 is exceptional; for all other n, the torsion subgroup of the bottom nonvanishing homology group has exponent three or is zero. The possibility remains that there is other torsion than 3-torsion in higher-degree homology groups of when n≥13 and n≠14. Research of J. Jonsson was supported by European Graduate Program “Combinatorics, Geometry, and Computation”, DFG-GRK 588/2.     

Routing a mix of conventional,plug-in hybrid,and electric vehicles

We introduce an electric vehicle routing problem combining conventional, plug-in hybrid, and electric vehicles. Electric vehicles are constrained in their service range by their battery capacity, and may require time-consuming recharging operations at some specific locations. Plug-in hybrid vehicles have two engines, an internal combustion engine and an electric engine using a built-in rechargeable battery. These vehicles can avoid visits to recharging stations by switching to fossil fuel. However, this flexibility comes at the price of a generally higher consumption rate and utility cost.To solve this complex problem variant, we design a sophisticated metaheuristic which combines a genetic algorithm with local and large neighborhood search. All route evaluations, within the approach, are based on a layered optimization algorithm which combines labeling techniques and greedy evaluation policies to insert recharging stations visits in a fixed trip and select the fuel types. The metaheuristic is finally hybridized with an integer programming solver, over a set partitioning formulation, so as to recombine high-quality routes from the search history into better solutions. Extensive experimental analyses are conducted, highlighting the good performance of the algorithm and the contribution of each of its main components. Finally, we investigate the impact of fuel and energy cost on fleet composition decisions. Our experiments show that a careful use of a mixed fleet can significantly reduce operational costs in a large variety of price scenarios, in comparison with the use of a fleet composed of a single vehicle class.     

Exact sequences for the homology of the matching complex

Building on work by Bouc and by Shareshian and Wachs, we provide a toolbox of long exact sequences for the reduced simplicial homology of the matching complex Mn, which is the simplicial complex of matchings in the complete graph Kn. Combining these sequences in different ways, we prove several results about the 3-torsion part of the homology of Mn. First, we demonstrate that there is nonvanishing 3-torsion in whenever , where . By results due to Bouc and to Shareshian and Wachs, is a nontrivial elementary 3-group for almost all n and the bottom nonvanishing homology group of Mn for all n≠2. Second, we prove that is a nontrivial 3-group whenever . Third, for each k?0, we show that there is a polynomial fk(r) of degree 3k such that the dimension of , viewed as a vector space over Z₃, is at most fk(r) for all r?k+2.     

Separation of amino alcohols using divalent dipeptides as counter ions in aqueous CE

Divalent dipeptides have been introduced as counter ions in aqueous CZE. The dipeptides form ion pairs with amino alcohols in the BGE and facilitate the separation of amino alcohols. High concentrations of dipeptide caused reversed effective mobility for the analytes. The net charge of the dipeptide can be controlled using a buffer or a strong base, and regulates the interaction between the dipeptide and the amino alcohol. A stronger interaction and higher selectivity of amino alcohols was observed when the dipeptides were used as divalent counter ions, than in monovalent or uncharged form. Association constants for ion pairs between divalent dipeptides and amino alcohols can be used to enhance selectivity for amino alcohols in CZE. No chiral separation of amino alcohols was observed when using the dipeptides as ion‐pairing chiral selectors in aqueous BGE, but addition of methanol to the BGE promoted enantioselectivity.     

Phytotherapy in Integrative Oncology—An Update of Promising Treatment Options

Modern phytotherapy is part of today’s conventional evidence-based medicine and the use of phytopharmaceuticals in integrative oncology is becoming increasingly popular. Approximately 40% of users of such phytopharmaceuticals are tumour patients. The present review provides an overview of the most important plants and nature-based compounds used in integrative oncology and illustrates their pharmacological potential in preclinical and clinical settings. A selection of promising anti-tumour plants and ingredients was made on the basis of scientific evidence and therapeutic practical relevance and included Boswellia, gingko, ginseng, ginger, and curcumin. In addition to these nominees, there is a large number of other interesting plants and plant ingredients that can be considered for the treatment of cancer diseases or for the treatment of tumour or tumour therapy-associated symptoms. Side effects and interactions are included in the discussion. However, with the regular and intended use of phytopharmaceuticals, the occurrence of adverse side effects is rather rare. Overall, the use of defined phytopharmaceuticals is recommended in the context of a rational integrative oncology approach.     

Expanding the scope of Mn(OAc)3-mediated cyclizations: synthesis of the tetracyclic core of tronocarpine

Pyrroles, indoles, and surprisingly, indolines, when equipped with a pendant malonyl group on the nitrogen atom, were effective substrates in a Mn(III)-mediated oxidative cyclization reaction, yielding the 1,2-annulated products in good to excellent yields. When indole acetonitrile was used as a substrate this method provided a rapid synthesis of a tetracyclic tronocarpine subunit.     

Monte Carlo vs molecular dynamics for all-atom polypeptide folding simulations

An efficient Monte Carlo (MC) algorithm including concerted rotations is directly compared to molecular dynamics (MD) in all-atom statistical mechanics folding simulations of small polypeptides. The previously reported algorithm "concerted rotations with flexible bond angles" (CRA) has been shown to successfully locate the native state of small polypeptides. In this study, the folding of three small polypeptides (trpzip2/H1/Trp-cage) is investigated using MC and MD, for a combined sampling time of approximately 10(11) MC configurations and 8 micros, respectively. Both methods successfully locate the experimentally determined native states of the three systems, but they do so at different speed, with 2-2.5 times faster folding of the MC runs. The comparison reveals that thermodynamic and dynamic properties can reliably be obtained by both and that results from folding simulations do not depend on the algorithm used. Similar to previous comparisons of MC and MD, it is found that one MD integration step of 2 fs corresponds to one MC scan, revealing the good sampling of MC. The simplicity and efficiency of the MC method will enable its future use in folding studies involving larger systems and the combination with replica exchange algorithms.