Energy landscapes, ideal glasses, and their equation of state

Using the inherent structure formalism originally proposed by Stillinger and Weber [Phys. Rev. A 25, 978 (1982)], we generalize the thermodynamics of an energy landscape that has an ideal glass transition and derive the consequences for its equation of state. In doing so, we identify a separation of configurational and vibrational contributions to the pressure that corresponds with simulation studies performed in the inherent structure formalism. We develop an elementary model of landscapes appropriate to simple liquids which is based on the scaling properties of the soft-sphere potential complemented with a mean-field attraction. The resulting equation of state provides an accurate representation of simulation data for the Lennard-Jones fluid, suggesting the usefulness of a landscape-based formulation of supercooled liquid thermodynamics. Finally, we consider the implications of both the general theory and the model with respect to the so-called Sastry density and the ideal glass transition. Our analysis shows that a quantitative connection can be made between properties of the landscape and a simulation-determined Sastry density, and it emphasizes the distinction between an ideal glass transition and a Kauzmann equal-entropy condition.Comment: 11 pages, 3 figure

Using airborne LiDAR Survey to explore historic-era archaeological landscapes of Montserrat in the eastern Caribbean

This article describes what appears to be the first archaeological application of airborne LiDAR survey to historic-era landscapes in the Caribbean archipelago, on the island of Montserrat. LiDAR is proving invaluable in extending the reach of traditional pedestrian survey into less favorable areas, such as those covered by dense neotropical forest and by ashfall from the past two decades of active eruptions by the Soufrière Hills volcano, and to sites in localities that are inaccessible on account of volcanic dangers. Emphasis is placed on two aspects of the research: first, the importance of ongoing, real-time interaction between the LiDAR analyst and the archaeological team in the field; and second, the advantages of exploiting the full potential of the three-dimensional LiDAR point cloud data for purposes of the visualization of archaeological sites and features

EUV spectroscopy of highly charged Sn13+-Sn15+ ions in an electron-beam ion trap

Extreme-ultraviolet (EUV) spectra of Sn13+-Sn15+ ions have been measured in an electron-beam ion trap (EBIT). A matrix inversion method is employed to unravel convoluted spectra from a mixture of charge states typically present in an EBIT. The method is benchmarked against the spectral features of resonance transitions in Sn13+ and Sn14+ ions. Three new EUV lines in Sn14+ confirm its previously established level structure. This ion is relevant for EUV nanolithography plasma but no detailed experimental data currently exist. We used the Cowan code for first line identifications and assignments in Sn15+. The collisional-radiative modeling capabilities of the Flexible Atomic Code were used to include line intensities in the identification process. Using the 20 lines identified, we have established 17 level energies of the 4p44d configuration as well as the fine-structure splitting of the 4p5 ground-state configuration. Moreover, we provide state-of-the-art ab initio level structure calculations of Sn15+ using the configuration-interaction many-body perturbation code ambit. We find that the here-dominant emission features from the Sn15+ ion lie in the narrow 2% bandwidth around 13.5 nm that is relevant for plasma light sources for state-of-the-art nanolithography

Molecular structural order and anomalies in liquid silica

The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and translational order parameters to quantify local structural order in atomic configurations. Extensive simulations are performed at different state points to measure structural order, diffusivity, and thermodynamic properties. It is found that silica shares many trends recently reported for water [J. R. Errington and P. G. Debenedetti, Nature 409, 318 (2001)]. At intermediate densities, the distribution of local orientational order is bimodal. At fixed temperature, order parameter extrema occur upon compression: a maximum in orientational order followed by a minimum in translational order. Unlike water, however, silica's translational order parameter minimum is broad, and there is no range of thermodynamic conditions where both parameters are strictly coupled. Furthermore, the temperature-density regime where both structural order parameters decrease upon isothermal compression (the structurally anomalous regime) does not encompass the region of diffusivity anomalies, as was the case for water.Comment: 30 pages, 8 figure

Potential energy landscape-based extended van der Waals equation

The inherent structures ({\it IS}) are the local minima of the potential energy surface or landscape, $U({\bf r})$, of an {\it N} atom system. Stillinger has given an exact {\it IS} formulation of thermodynamics. Here the implications for the equation of state are investigated. It is shown that the van der Waals ({\it vdW}) equation, with density-dependent $a$ and $b$ coefficients, holds on the high-temperature plateau of the averaged {\it IS} energy. However, an additional ``landscape'' contribution to the pressure is found at lower $T$. The resulting extended {\it vdW} equation, unlike the original, is capable of yielding a water-like density anomaly, flat isotherms in the coexistence region {\it vs} {\it vdW} loops, and several other desirable features. The plateau energy, the width of the distribution of {\it IS}, and the ``top of the landscape'' temperature are simulated over a broad reduced density range, $2.0 \ge \rho \ge 0.20$, in the Lennard-Jones fluid. Fits to the data yield an explicit equation of state, which is argued to be useful at high density; it nevertheless reproduces the known values of $a$ and $b$ at the critical point

An effective all-atom potential for proteins

We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary structure. Results obtained using the final form of the potential are presented for all these peptides. The same model, with unchanged parameters, is furthermore applied to a heterodimeric coiled-coil system, a mixed alpha/beta protein and a three-helix-bundle protein, with very good results. The computational efficiency of the potential makes it possible to investigate the free-energy landscape of these 49--67-residue systems with high statistical accuracy, using only modest computational resources by today's standards

Relationship between Structure, Entropy and Diffusivity in Water and Water-like Liquids

Anomalous behaviour of the excess entropy ($S_e$) and the associated scaling relationship with diffusivity are compared in liquids with very different underlying interactions but similar water-like anomalies: water (SPC/E and TIP3P models), tetrahedral ionic melts (SiO$_2$ and BeF$_2$) and a fluid with core-softened, two-scale ramp (2SRP) interactions. We demonstrate the presence of an excess entropy anomaly in the two water models. Using length and energy scales appropriate for onset of anomalous behaviour, the density range of the excess entropy anomaly is shown to be much narrower in water than in ionic melts or the 2SRP fluid. While the reduced diffusivities ($D^*$) conform to the excess entropy scaling relation, $D^* =A\exp (\alpha S_e)$ for all the systems (Y. Rosenfeld, Phys. Rev. A {\bf 1977}, {\it 15}, 2545), the exponential scaling parameter, $\alpha$, shows a small isochore-dependence in the case of water. Replacing $S_e$ by pair correlation-based approximants accentuates the isochore-dependence of the diffusivity scaling. Isochores with similar diffusivity scaling parameters are shown to have the temperature dependence of the corresponding entropic contribution. The relationship between diffusivity, excess entropy and pair correlation approximants to the excess entropy are very similar in all the tetrahedral liquids.Comment: 24 pages, 4 figures, to be published in Journal of Physical Chemistry

Creative Compliance, Constructive Compliance: Corporate Environmental Crime and the Criminal Entrepreneur

Purpose While corporations may embrace the concepts of social and environmental responsibility, numerous examples exist to show corporations claiming to act sustainably and responsibly, while simultaneously showing disregard for the communities in which they operate and causing considerable environmental damage. This chapter argues that such activities illustrate a particular notion of Baumol’s (1990) criminal entrepreneurialism where both creative and constructive compliance combine to subvert environmental regulation and its enforcement. Design/methodology/approach This chapter employs a case study approach assessing the current corporate environmental responsibility landscape against the reality of corporate environmental offending. Its case study shows seemingly repeated environmental 'offending' by Shell Oil against a backdrop of the company claiming to have integrated environmental monitoring and scrutiny into its operating procedures. Findings The chapter concludes that corporate assertion of environmental credentials is itself often a form of criminal entrepreneurship where corporations embrace voluntary codes of practice and self-regulation while internally promoting the drive for success and profitability and/or avoidance of the costs of true environmental compliance deemed too high. As a result this chapter argues that responsibility for environmental damage requires regulation to ensure corporate responsibility for environmental damage. Originality/value The chapter employs a green criminological perspective to its analysis of corporate social responsibility and entrepreneurship. Thus it considers not just strict legal definitions of crime and criminal behaviour but also the overlap between the legal and the illegal and the preference of Governments to use administrative or civil penalties as tools to deal with corporate environmental offending

Forcing the archive:Involuntary migrants ‘of Ceylon’ in the Indian Ocean World of the 18–19th centuries

Asian Studie