Controlling the stability and the electronic structure of transition metal dichalcogenide single layer under chemical doping

By means of ab initio calculation based on density-functional theory (DFT), we have investigated the electronic and optical properties of single layer MoSe₂ under chemical doping by various groups, such as ?H, ?OH, ?NH₂ and ?CH₃. This work is generalized for all polymorph 1H, 1T, 1T′ and the new investigated phase 1T″. We found that all those functional groups (FG) bonded covalently to the chalcogen atom (Se). The evaluation of adsorption energy shows that the hydrogen atom binds more strongly than other functional groups in particular with the T phase. Furthermore, the attachment of functional groups to T-MoSe₂ leads to dramatic changes to the structure stability and the optoelectronic properties of the material by tuning its band gap from metallic to a semiconductor. Also, we found that the band gap is strongly depending on the type and the densities of dopants.     

Low-cost automated capillary electrophoresis instrument assembled from commercially available parts

A CE instrument that can be assembled from commercially available components with minimal construction effort is described. Except for the electronic control circuitry no specially made parts are required. It is based on a flexible design of microfluidic, electropneumatic, and electronic sections and different configurations can easily be implemented. Automated injection into the capillary is performed hydrodynamically by the application of a pressure for a controlled length of time. The performance of the device was tested with a contactless conductivity detector by separating different metal ions. In addition, nine metal cations related to the quality of honey were separated in 2.3 min and four honey samples were analysed quantitatively to demonstrate the applicability of the method.     

A door to model reduction in high-dimensional parameter space

Model reduction techniques such as Proper Generalized Decomposition (PGD) are decision-making tools that are about to revolutionize many domains. Unfortunately, their computation is still problematic for problems involving many parameters, for which one has to face the “curse of dimensionality”. An answer to this challenge is given in solid mechanics by the so-called “parameter-multiscale PGD”, which is based on Saint-Venant's principle. In this article, a model problem composed of up to a thousand parameters is presented, showing that the method is able to overcome the “curse of dimensionality”.     

Convergence and Efficiency of Adaptive Importance Sampling Techniques with Partial Biasing

We propose a new Monte Carlo method to efficiently sample a multimodal distribution (known up to a normalization constant). We consider a generalization of the discrete-time Self Healing Umbrella Sampling method, which can also be seen as a generalization of well-tempered metadynamics. The dynamics is based on an adaptive importance technique. The importance function relies on the weights (namely the relative probabilities) of disjoint sets which form a partition of the space. These weights are unknown but are learnt on the fly yielding an adaptive algorithm. In the context of computational statistical physics, the logarithm of these weights is, up to an additive constant, the free-energy, and the discrete valued function defining the partition is called the collective variable. The algorithm falls into the general class of Wang–Landau type methods, and is a generalization of the original Self Healing Umbrella Sampling method in two ways: (i) the updating strategy leads to a larger penalization strength of already visited sets in order to escape more quickly from metastable states, and (ii) the target distribution is biased using only a fraction of the free-energy, in order to increase the effective sample size and reduce the variance of importance sampling estimators. We prove the convergence of the algorithm and analyze numerically its efficiency on a toy example.     

Production of vector and tensor mesons in proton-proton collisions at\sqrt s = 52.5 GeV

Inclusive production of ?⁰,f, andg ⁰ mesons and ofK _s ⁰ ,K ^*0 (892), ? andK ^*0(1430)mesons has been measured at <y>～2.6 and <p _T >～1.1 GeV/c in proton-proton interactions at \(\sqrt s = 52.5\) GeV. The negative particle from the two-body decays of these resonances were identified by a threshold Cerenkov counter and used for triggering. Starting from the measured differential cross section, total inclusive cross sections for the vector and tensor mesons were determined using various parametrizations for they andp _T dependence of the differential cross section. The experimental results are discussed in the framework of production models based on the parton picture. The strangeness suppresion factor λ=(0.30±0.10) due toSU(3) symmetry breaking of the quark sea is derived.     

On Tate-Shafarevich groups over galois extensions

LetA be an abelian variety defined over a number fieldK. LetL be a finite Galois extension ofK with Galois groupG and let III(A/K) and III(A/L) denote, respectively, the Tate-Shafarevich groups ofA overK and ofA overL. Assuming these groups are finite, we compute [III(A/L) ^G ]/[III(A/K)] and [III(A/K)]/[N(III(A/L))], where [X] is the order of a finite abelian groupX. Especially, whenL is a quadratic extension ofK, we derive a simple formula relating [III(A/L)], [III(A/K)], and [III(A ^x/K)] whereA x is the twist ofA by the non-trivial characterχ ofG.