Growth mechanism of nanocrystals in solution: ZnO, a case study

We investigate the mechanism of growth of nanocrystals from solution using the case of ZnO. Spanning a wide range of values of the parameters, such as the temperature and the reactant concentration, that control the growth, our results establish a qualitative departure from the widely accepted diffusion controlled coarsening (Ostwald ripening) process quantified in terms of the Lifshitz-Slyozov-Wagner theory. Further, we show that these experimental observations can be qualitatively and quantitatively understood within a growth mechanism that is intermediate between the two well-defined limits of diffusion control and kinetic control.Comment: 10 pages, 4 figure

The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water

In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local vdW/dispersion interactions, via a fully self-consistent density-dependent dispersion correction, and approximate nuclear quantum effects (aNQE), via a 30 K increase in the simulation temperature, on the microscopic structure of liquid water. Based on these AIMD simulations, we found that the collective inclusion of Exx, vdW, and aNQE as resulting from a large-scale AIMD simulation of (H$_2$O)$_{128}$ at the PBE0+vdW level of theory, significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, $S_{\rm OO}(Q)$, and corresponding oxygen-oxygen radial distribution function, $g_{\rm OO}(r)$, that are now in quantitative agreement with the best available experimental data. This level of agreement between simulation and experiment as demonstrated herein originates from an increase in the relative population of water molecules in the interstitial region between the first and second coordination shells, a collective reorganization in the liquid phase which is facilitated by a weakening of the hydrogen bond strength by the use of the PBE0 hybrid XC functional, coupled with a relative stabilization of the resultant disordered liquid water configurations by the inclusion of non-local vdW/dispersion interactions

Future Frontiers in Organic Synthesis

The role of organic synthesis to the mankind is of paramount importance since the early nineteen century [1]. In 1828, Friedrich Wöhler discovered the synthesis of urea from ammonium cyanate, marking the starting point of modern organic synthesis. Wöhler concluded to his mentor Jöns Jacob Berzelius, "I cannot, so to say, hold my chemical water and must tell you that I can make urea without thereby needing to have kidneys, or anyhow, an animal, be it human or dog". Since then, organic synthesis has become an indispensable tool in industries such as petrochemicals, pharmaceutical, flavors, fragrances, agrochemical, and others. This is evident by the number of Nobel prizes awarded to organic chemists. The Nobel Prize in Chemistry 2001 was awarded to William S. Knowles, Ryoji Noyori, and K. Barry Sharpless for their work in asymmetric synthesis. This was followed by the award of the Nobel Prize in Chemistry 2005 to Yves Chauvin, Robert H. Grubbs and Richard R. Schrock "for the development of the metathesis method in organic synthesis". And just recently, Richard F. Heck, Ei-ichi Negishi and Akira Suzuki won the Nobel Prize in Chemistry 2010 for “palladium-catalyzed cross couplings in organic synthesis”

Multiphysics modelling of a hybrid magnetic bearing (HMB) for calculating power loss and temperature with different loss minimization strategies

This paper represents a multiphysics modelling for calculating loss and temperature of a hybrid magnetic bearing (HMB) using finite element method (FEM). It also addresses the different loss minimization strategies for the HMB. The main sources of losses are identified as eddy current loss in permanent magnets, flywheel and copper loss in electromagnet. Due to these losses, the temperature distribution in different portions of HMB is computed using coupled field analysis. To minimize the eddy current loss, slits are fabricated in flywheel plate instead of a solid flywheel. The improvement of the control current is investigated by providing a coating of different metal, like copper, brass and stainless steel on the flywheel. A zero bias current (ZBC) scheme has been introduced where no bias current is required to levitate the rotor or to avoid singularity due to external disturbances, thus reducing the copper loss

Gas-Liquid Nucleation in Two Dimensional System

We study the nucleation of the liquid phase from a supersaturated vapor in two dimensions (2D). Using different Monte Carlo simulation methods, we calculate the free energy barrier for nucleation, the line tension and also investigate the size and shape of the critical nucleus. The study is carried out at an intermediate level of supersaturation(away from the spinodal limit). In 2D, a large cut-off in the truncation of the Lennard-Jones (LJ) potential is required to obtain converged results, whereas low cut-off (say, $2.5\sigma$ is generally sufficient in three dimensional studies, where $\sigma$ is the LJ diameter) leads to a substantial error in the values of line tension, nucleation barrier and characteristics of the critical cluster. It is found that in 2D, the classical nucleation theory (CNT) fails to provide a reliable estimate of the free energy barrier. It underestimates the barrier by as much as 70% at the saturation-ratio S=1.1 (defined as S=P/PC, where PC is the coexistence pressure at reduced temperature $T^{\star}= 0.427$). Interestingly, CNT has been found to overestimate the nucleation free energy barrier in three dimensional (3D)systems near the triple point. In fact, the agreement with CNT is worse in 2D than in 3D. Moreover, the existing theoretical estimate of the line tension overestimates the value significantly.Comment: 24 pages, 8 figure

Prospects for discovering supersymmetric long-lived particles with MoEDAL

We present a study on the possibility of searching for long-lived supersymmetric partners with the MoEDAL experiment at the LHC. MoEDAL is sensitive to highly ionising objects such as magnetic monopoles or massive (meta)stable electrically charged particles. We focus on prospects of directly detecting long-lived sleptons in a phenomenologically realistic model which involves an intermediate neutral long-lived particle in the decay chain. This scenario is not yet excluded by the current data from ATLAS or CMS, and is compatible with astrophysical constraints. Using Monte Carlo simulation, we compare the sensitivities of MoEDAL versus ATLAS in scenarios where MoEDAL could provide discovery reach complementary to ATLAS and CMS, thanks to looser selection criteria combined with the virtual absence of background. It is also interesting to point out that, in such scenarios, in which charged staus are the main long-lived candidates, the relevant mass range for MoEDAL is compatible with a potential role of Supersymmetry in providing an explanation for the anomalous events observed by the ANITA detector.Comment: 12 pages, 6 figures; preliminary results presented in arXiv:1903.11022; matches published version in EPJ

Siegert pseudostates: completeness and time evolution

Within the theory of Siegert pseudostates, it is possible to accurately calculate bound states and resonances. The energy continuum is replaced by a discrete set of states. Many questions of interest in scattering theory can be addressed within the framework of this formalism, thereby avoiding the need to treat the energy continuum. For practical calculations it is important to know whether a certain subset of Siegert pseudostates comprises a basis. This is a nontrivial issue, because of the unusual orthogonality and overcompleteness properties of Siegert pseudostates. Using analytical and numerical arguments, it is shown that the subset of bound states and outgoing Siegert pseudostates forms a basis. Time evolution in the context of Siegert pseudostates is also investigated. From the Mittag-Leffler expansion of the outgoing-wave Green's function, the time-dependent expansion of a wave packet in terms of Siegert pseudostates is derived. In this expression, all Siegert pseudostates--bound, antibound, outgoing, and incoming--are employed. Each of these evolves in time in a nonexponential fashion. Numerical tests underline the accuracy of the method