Nonlinearly modulated dust lattice wave packets in two-dimensional hexagonal dust crystals

The amplitude modulation of dust lattice waves (DLWs) propagating in a two-dimensional hexagonal dust crystal is investigated in a continuum approximation, accounting for the effect of dust charge polarization (dressed interactions). A dusty plasma crystalline configuration with constant dust grain charge and mass is considered. The dispersion relation and the group velocity for DLWs are determined for wave propagation in both longitudinal and transverse directions. The reductive perturbation method is used to derive a (2+1)-dimensional nonlinear Schrodinger equation (NLSE). New expressions for the coefficients of the NLSE are derived and compared, for a Yukawa-type potential energy and for a

Characterization and parametrization in terms of atomic number of x-ray emission from K-shell filling during ion-surface interactions

When highly charged ions are incident on a surface, part of their potential energy is emitted as characteristic radiation. The energies and yields of these characteristic x rays have been measured for a series of elements at the Tokyo electron-beam ion trap. These data have been used to develop a simple model of the relaxation of the hollow atoms which are formed as the ion approaches the surface, as well as a set of semiempirical scaling laws, which allow for the ready calculation of the K-shell x-ray spectrum which would be produced by an arbitrary slow bare or hydrogenlike ion on a surface. These semiempirical scaling laws can be used to assess the merit of highly charged ion fluorescence x-ray generation in a wide range of applications.

Intelligent demand response electric water heating to integrate wind power in Ireland

Dwindling fossil fuel resources and pressures to reduce greenhouse gas (GHG) emissions will result in a more diverse range of generation portfolios for future electricity systems. Irrespective of the portfolio mix the overarching requirement for all electricity suppliers and system operators is that supply instantaneously meets demand and that robust operating standards are maintained to ensure a consistent supply of high quality electricity to end-users. Therefore all electricity market participants will ultimately need to use a variety of tools to balance the power system. Thus the role of demand side management (DSM) with energy storage will be paramount to integrate future diverse generation portfolios. Electric water heating (EWH) has been studied previously, particularly at the domestic level to provide load control, peak shave and to benefit end-users financially with lower bills, particularly in vertically integrated monopolies. In this paper, a continuous Direct Load Control (DLC) EWH algorithm is applied in a liberalized market environment using actual historical electricity system and market data to examine the potential energy savings, cost reductions and electricity system operational improvements.

Measurements of fast electron scaling generated by petawatt laser systems

Fast electron energy spectra have been measured for a range of intensities between 10(18) and 10(21) W cm(-2) and for different target materials using electron spectrometers. Several experimental campaigns were conducted on petawatt laser facilities at the Rutherford Appleton Laboratory and Osaka University, where the pulse duration was varied from 0.5 to 5 ps relevant to upcoming fast ignition integral experiments. The incident angle was also changed from normal incidence to 40 degrees in p-polarized. The results confirm a reduction from the ponderomotive potential energy on fast electrons at the higher intensities under the wide range of different irradiation conditions.

Buckling mode transition in hat-stiffened composite panels loaded in uniaxial compression

A combined experimental and analytical study of a hat-stiffened carbon-fibre composite panel loaded in uniaxial compression was investigated. A buckling mode transition was observed in the panel's skin bay which was not captured using non-linear finite-element analysis. Good correlation between experimental and numerical strain and displacement results was achieved in the prebuckling and initial postbuckling region of the loading history. A Marguerre-type Rayleigh-Ritz energy method was applied to the skin bay using representative displacement functions of permissible mode shapes to explain the mode transition phenomenon. The central criterion of this method was based on the assumption that a change in mode shape occurred such that the total potential energy of the structure was maintained at a minimum. The ultimate strength of the panel was limited by the column buckling strength of the hat-stiffeners.

The Role of Arg228 in the phosphorylation of galactokinase: The mechanism of GHMP kinases by QM/MM studies

GHMP kinases are a group of structurally-related small molecule kinases. They have been found in all kingdoms of life and are mostly responsible for catalysing the ATP-dependent phosphorylation of intermediary metabolites. Although the GHMP kinases are of clinical, pharmaceutical and biotechnological importance, the mechanism of GHMP-kinases is controversial. A catalytic base mechanism was suggested for mevalonate kinase that has a structural feature of the ?-phosphate of ATP close to an aspartate residue; however, for one GHMP member, homoserine kinase, where the residue acting as general base is absent, a direct phosphorylation mechanism was suggested. Furthermore, it has been proposed by some authors that all the GHMP kinases function via the direct phosphorylation mechanism. This controversy in mechanism has limited our ability to exploit these enzymes as drug targets and in biotechnology. Here the phosphorylation reaction mechanism of the human galactokinase, a member of GHMP kinase was investigated using molecular dynamics simulations and density functional theory-based QM/MM calculations (B3LYP-D/AMBER99). The reaction coordinates were localized by potential energy scan using adiabatic mapping method. Our results indicate that a highly conserved Glu174 captures Arg105 to the proximity of the a-phosphate of ATP forming a H-bond network, therefore the mobility of ATP in the large oxyanion hole is restricted. Arg228 functions to stabilize the negative charge developed at the ß,?-bridging oxygen of the ATP during bond cleavage. The reaction occurs via direct phosphorylation mechanism and the Asp186 in proximity of ATP does not directly participate in the reaction pathway. Since Arg228 is not conserved among GHMP kinases, reagents which form interactions with Arg228, and therefore can interrupt its function in phosphorylation may be developed into potential selective inhibitors for galactokinase.

Molecular dynamics simulation model for the quantitative assessment of tool wear during single point diamond turning of cubic silicon carbide

Silicon carbide (SiC) is a material of great technological interest for engineering applications concerning hostile environments where silicon-based components cannot work (beyond 623 K). Single point diamond turning (SPDT) has remained a superior and viable method to harness process efficiency and freeform shapes on this harder material. However, it is extremely difficult to machine this ceramic consistently in the ductile regime due to sudden and rapid tool wear. It thus becomes non trivial to develop an accurate understanding of tool wear mechanism during SPDT of SiC in order to identify measures to suppress wear to minimize operational cost.

In this paper, molecular dynamics (MD) simulation has been deployed with a realistic analytical bond order potential (ABOP) formalism based potential energy function to understand tool wear mechanism during single point diamond turning of SiC. The most significant result was obtained using the radial distribution function which suggests graphitization of diamond tool during the machining process. This phenomenon occurs due to the abrasive processes between these two ultra hard materials. The abrasive action results in locally high temperature which compounds with the massive cutting forces leading to sp3–sp2 order–disorder transition of diamond tool. This represents the root cause of tool wear during SPDT operation of cubic SiC. Further testing led to the development of a novel method for quantitative assessment of the progression of diamond tool wear from MD simulations.

Diamond machining of silicon: A review of advances in molecular dynamics simulation

Molecular dynamics (MD) simulation has enhanced our understanding about ductile-regime machining of brittle materials such as silicon and germanium. In particular, MD simulation has helped understand the occurrence of brittle–ductile transition due to the high-pressure phase transformation (HPPT), which induces Herzfeld–Mott transition. In this paper, relevant MD simulation studies in conjunction with experimental studies are reviewed with a focus on (i) the importance of machining variables: undeformed chip thickness, feed rate, depth of cut, geometry of the cutting tool in influencing the state of the deviatoric stresses to cause HPPT in silicon, (ii) the influence of material properties: role of fracture toughness and hardness, crystal structure and anisotropy of the material, and (iii) phenomenological understanding of the wear of diamond cutting tools, which are all non-trivial for cost-effective manufacturing of silicon. The ongoing developmental work on potential energy functions is reviewed to identify opportunities for overcoming the current limitations of MD simulations. Potential research areas relating to how MD simulation might help improve existing manufacturing technologies are identified which may be of particular interest to early stage researchers.

Electrical conductivity and glass formation in nitrile-functionalized pyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids: chain length and odd–even effects of the alkyl spacer between the pyrrolidinium ring and the nitrile group

The electrical conductivity of a series of pyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids, functionalized with a nitrile (cyano) group at the end of an alkyl chain attached to the cation, was studied in the temperature range between 173 K and 393 K. The glass formation of the ionic liquids is influenced by the length of the alkyl spacer separating the nitrile function from the pyrrolidinium ring. The electrical conductivity and the viscosity do not show a monotonic dependence on the alkyl spacer length, but rather an odd-even effect. An explanation for this behavior is given, including the potential energy landscape picture for the glass transition.

On transition rates in surface hopping

Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for nonadiabatic molecular dynamics. Despite its empirical effectiveness and popularity, a rigorous derivation of TSH as the classical limit of a combined quantum electron-nuclear dynamics is still missing. In this work, we aim to elucidate the theoretical basis for the widely used hopping rules. Naturally, we concentrate thereby on the formal aspects of the TSH. Using a Gaussian wave packet limit, we derive the transition rates governing the hopping process at a simple avoided level crossing. In this derivation, which gives insight into the physics underlying the hopping process, some essential features of the standard TSH algorithm are retrieved, namely (i) non-zero electronic transition rate ("hopping probability") at avoided crossings; (ii) rescaling of the nuclear velocities to conserve total energy; (iii) electronic transition rates linear in the nonadiabatic coupling vectors. The well-known Landau-Zener model is then used for illustration. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4770280]

Cyclic nanoindentation and nano-impact fatigue characterisation of functionally graded TiN/TiNi shape memory film

This paper investigates the mechanism of nanoscale fatigue of functionally graded TiN/TiNi films using nano-impact and multiple-loading-cycle nanoindentation tests. The functionally graded films were deposited on silicon substrate, in which TiNi films maintain shape memory and pseudo elastic behavior, while a modified TiN surface layer provides tribological and anti-corrosion properties. Nanomechanical tests were performed to comprehend the localized film performance and failure modes of the functionally graded film using NanoTestTM equipped with Berkovich and conical indenter between 100 μN to 500 mN loads. The loading mechanism and load history are critical to define film failure modes (i.e. backward depth deviation) including the shape memory effect of the functionally graded layer. The results are sensitive to the applied load, loading type (e.g. semi-static, dynamic) and probe geometry. Based on indentation force-depth profiles, depth-time data and post-test surface observations of films, it is concluded that the shape of the nanoindenter is critical in inducing the localized indentation stress and film failure, including shape recovery at the lower load range. Elastic-plastic finite element (FE) simulation during nanoindentation loading indicated that the location of subsurface maximum stress near the interface influences the backward depth deviation type of film failure. A standalone, molecular dynamics simulation was performed with the help of a long range potential energy function to simulate the tensile test of TiN nanowire with two different aspect ratios to investigate the theory of its failure mechanism.

A density functional theory study of CO and atomic oxygen chemisorption on Pt(111)

Ab initio total energy calculations within a density functional theory framework have been performed for CO and atomic oxygen chemisorbed on the Pt(111) surface. Optimised geometries and chemisorption energies for CO and O on four high-symmetry sites, namely the top, bridge, fee hollow and hcp hollow sites, are presented, the coverage in all cases being 0.25 ML. The differences in CO adsorption energies between these sites are found to be small, suggesting that the potential energy surface for CO diffusion across Pt(111) is relatively flat. The 5 sigma and 2 pi molecular orbitals of CO are found to contribute to bonding with the metal. Some mixing of the 4 sigma and 1 pi molecular orbitals with metal states is also observed. For atomic oxygen, the most stable adsorption site is found to be the fee hollow site, followed in decreasing order of stability by the hcp hollow and bridge sites, with the top site being the least stable. The differences in chemisorption energies between sites for oxygen are larger than in the case of CO, suggesting a higher barrier to diffusion for atomic oxygen. The co-adsorption of CO and O has also been investigated. Calculated chemisorption energies for CO on an O/fcc-precovered surface show that of the available chemisorption sites, the top site at the oxygen atom's next-nearest neighbour surface metal atom is the most stable, with the other four sites calculated bring at least 0.29 eV less stable. The trend of CO site stability in the coadsorption system is explained in terms of a 'bonding competition' model. (C) 2000 Elsevier Science B.V. All rights reserved.

GRADIENT CORRECTIONS IN DENSITY-FUNCTIONAL THEORY CALCULATIONS FOR SURFACES - CO ON PD(110)

Ab initio total energy calculations have been performed for CO chemisorption on Pd(110). Local density approximation (LDA) calculations yield chemisorption energies which are significantly higher than experimental values but inclusion of the generalised gradient approximation (GGA) gives better agreement. In general, sites with higher coordination of the adsorbate to surface atoms lead to a larger degree of overbinding with LDA, and give larger corrections with GGA. The reason is discussed using a first-order perturbation approximation. It is concluded that this may be a general failure of LDA for chemisorption energy calculations. This conclusion may be extended to many surface calculations, such as potential energy surfaces for diffusion.

Molecular dynamics simulation (MDS) to study nanoscale machining processes

Molecular Dynamics Simulations (MDS) are constantly being used to make important contributions to our fundamental understanding of material behaviour, at the atomic scale, for a variety of thermodynamic processes. This chapter shows that molecular dynamics simulation is a robust numerical analysis tool in addressing a range of complex nanofinishing (machining) problems that are otherwise difficult or impossible to understand using other methods. For example the mechanism of nanometric cutting of silicon carbide is influenced by a number of variables such as machine tool performance, machining conditions, material properties, and cutting tool performance (material microstructure and physical geometry of the contact) and all these variables cannot be monitored online through experimental examination. However, these could suitably be studied using an advanced simulation based approach such as MDS. This chapter details how MD simulation can be used as a research and commercial tool to understand key issues of ultra precision manufacturing research problems and a specific case was addressed by studying diamond machining of silicon carbide. While this is appreciable, there are a lot of challenges and opportunities in this fertile area. For example, the world of MD simulations is dependent on present day computers and the accuracy and reliability of potential energy functions [109]. This presents a limitation: Real-world scale simulation models are yet to be developed. The simulated length and timescales are far shorter than the experimental ones which couples further with the fact that contact loading simulations are typically done in the speed range of a few hundreds of m/sec against the experimental speed of typically about 1 m/sec [17]. Consequently, MD simulations suffer from the spurious effects of high cutting speeds and the accuracy of the simulation results has yet to be fully explored. The development of user-friendly software could help facilitate molecular dynamics as an integral part of computer-aided design and manufacturing to tackle a range of machining problems from all perspectives, including materials science (phase of the material formed due to the sub-surface deformation layer), electronics and optics (properties of the finished machined surface due to the metallurgical transformation in comparison to the bulk material), and mechanical engineering (extent of residual stresses in the machined component) [110]. Overall, this chapter provided key information concerning diamond machining of SiC which is classed as hard, brittle material. From the analysis presented in the earlier sections, MD simulation has helped in understanding the effects of crystal anisotropy in nanometric cutting of 3C-SiC by revealing the atomic-level deformation mechanisms for different crystal orientations and cutting directions. In addition to this, the MD simulation revealed that the material removal mechanism on the (111) surface of 3C-SiC (akin to diamond) is dominated by cleavage. These understandings led to the development of a new approach named the “surface defect machining” method which has the potential to be more effective to implement than ductile mode micro laser assisted machining or conventional nanometric cutting.