Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump

Over the past two years at the Materials and Process Simulation Center, we have been developing simulation approaches for studying the molecular nanomachine designs pioneered by Drexler and Merkle. These nanomachine designs, such as planetary gears and neon pump, are described with atomistic details and involve up to 10 000 atoms. With the Dreiding and universal force fields, we have optimized the structures of the two planetary gear designs and the neon pump. At the Fourth Foresight conference, we reported rotational impulse dynamics studies of the first and second generation designs of planetary gears undergoing very high-frequency rotational motions. We will explore stability of these designs in the lower frequency regimes which require long time simulations. We will report the molecular mechanics and molecular dynamics simulations performed on these model systems. We explore the following modes in these studies: (1) impulse mode; (2) constant angular velocity - perpetual rotation; (3) constant torque - acceleration from rest

Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon

It has long been observed that brittle fracture of materials can lead to emission of high energy electrons and UV photons, but an atomistic description of the origin of such processes has lacked. We report here on simulations using a first-principles-based electron force field methodology with effective core potentials to describe the nonadiabatic quantum dynamics during brittle fracture in silicon crystal. Our simulations replicate the correct response of the crack tip velocity to the threshold critical energy release rate, a feat that is inaccessible to quantum mechanics methods or conventional force-field-based molecular dynamics. We also describe the crack induced voltages, current bursts, and charge carrier production observed experimentally during fracture but not previously captured in simulations. We find that strain-induced surface rearrangements and local heating cause ionization of electrons at the fracture surfaces

Palynology of acid-saline lakes of western Australiabiostratigraphy and paleoenvironmental reconstruction

Lakes are excellent repositories of fossils and sedimentary features that provide clues to past climatic and geologic events. Sediments from four cores drilled in Lake Aerodrome (LA1-09, LA2-09) and Lake Brown (LB1-09, LB2-09), two of the hundreds of ephemeral lakes in southern Western Australia, were analyzed for their palynological contents to understand the geologic and climatic evolution of the depositional basin. Palynofacies assemblages defined by statistical analyses of dispersed organic matter suggested differences in the depositional conditions and probable correlations between Lake Aerodrome cores. Detailed identifications and quantification of organic-walled microfossils yielded two palynomorph assemblages that reflect a climatic turnover: (1) a wet hinterland (rainforest), freshwater and swampy assemblage found in situ in the basal lignites of LA2-09 (44.58-59.63 meters); and (2) a sclerophyllic and halophilic assemblage in all younger sediments. The first and last appearances of key palynomorphs in the lignites, which contain Aglaoreidia cyclops (documented for the first time in Australia and the Southern Hemisphere), correlate the assemblage with the Middle Nothofagidites asperus Zone of the Werillup Formation. While Myrtaceidites lipsis constrains the age of the sediments from 23.38 meters depth to the top of LA2-09 as Pliocene to Recent, the sequence between 23.38 and 44.58 meters has long-ranging palynomorphs and is likely not older than the Miocene. Above the lignites, the salt-tolerant alga Dunaliella is used as a proxy for saline conditions. Reworking has been established in post-Eocene sediments because well-preserved Eocene freshwater and marine palynomorphs co-occur with sclerophyllic and halophilic palynomorphs --Abstract, page iii

Geometric Phase and Modulo Relations for Probability Amplitudes as Functions on Complex Parameter Spaces

We investigate general differential relations connecting the respective behavior s of the phase and modulo of probability amplitudes of the form \amp{\psi_f}{\psi}, where $\ket{\psi_f}$ is a fixed state in Hilbert space and $\ket{\psi}$ is a section of a holomorphic line bundle over some complex parameter space. Amplitude functions on such bundles, while not strictly holomorphic, nevertheless satisfy generalized Cauchy-Riemann conditions involving the U(1) Berry-Simon connection on the parameter space. These conditions entail invertible relations between the gradients of the phase and modulo, therefore allowing for the reconstruction of the phase from the modulo (or vice-versa) and other conditions on the behavior of either polar component of the amplitude. As a special case, we consider amplitude functions valued on the space of pure states, the ray space ${\cal R} = {\mathbb C}P^n$, where transition probabilities have a geometric interpretation in terms of geodesic distances as measured with the Fubini-Study metric. In conjunction with the generalized Cauchy-Riemann conditions, this geodesic interpretation leads to additional relations, in particular a novel connection between the modulus of the amplitude and the phase gradient, somewhat reminiscent of the WKB formula. Finally, a connection with geometric phases is established.Comment: 11 pages, 1 figure, revtex

Sustainability Assessment of indicators for integrated water resources management

The scientific community strongly recommends the adoption of indicators for the evaluation and monitoring of progress towards sustainable development. Furthermore, international organizations consider that indicators are powerful decision-making tools. Nevertheless, the quality and reliability of the indicators depends on the application of adequate and appropriate criteria to assess them. The general objective of this study was to evaluate how indicators related to water use and management perform against a set of sustainability criteria. Our research identified 170 indicators related to water use and management. These indicators were assessed by an international panel of experts that evaluated whether they fulfil the four sustainability criteria: social, economic, environmental, and institutional. We employed an evaluation matrix that classified all indicators according to the DPSIR (Driving Forces, Pressures, States, Impacts and Responses) framework. A pilot study served to test and approve the research methodology before carrying out the full implementation. The findings of the study show that 24 indicators comply with the majority of the sustainability criteria; 59 indicators are bi-dimensional (meaning that they comply with two sustainability criteria); 86 are one-dimensional indicators (fulfilling just one of the four sustainability criteria) and one indicator do not fulfil any of the sustainability criteria.Postprint (author's final draft

Adiabatic driving and parallel transport for parameter-dependent Hamiltonians

We use the Van Vleck-Primas perturbation theory to study the problem of parallel transport of the eigenvectors of a parameter-dependent Hamiltonian. The perturbative approach allows us to define a non-Abelian connection $\mathcal{A}$ that generates parallel translation via unitary transformation of the eigenvectors. It is shown that the connection obtained via the perturbative approach is an average of the Maurer-Cartan 1-form of the one-parameter subgroup generated by the Hamiltonian. We use the Yang-Mills curvature and the non-Abelian Stokes' theorem to show that the holonomy of the connection $\mathcal{A}$ is related to the Berry phase

Estimation of high return period flood quantiles using additional non-systematic information with upper bounded statistical models

This paper proposes the estimation of high return period quantiles using upper bounded distribution functions with Systematic and additional Non-Systematic information. The aim of the developed methodology is to reduce the estimation uncertainty of these quantiles, assuming the upper bound parameter of these distribution functions as a statistical estimator of the Probable Maximum Flood (PMF). Three upper bounded distribution functions, firstly used in Hydrology in the 90's (referred to in this work as TDF, LN4 and EV4), were applied at the Jucar River in Spain. Different methods to estimate the upper limit of these distribution functions have been merged with the Maximum Likelihood (ML) method. Results show that it is possible to obtain a statistical estimate of the PMF value and to establish its associated uncertainty. The behaviour for high return period quantiles is different for the three evaluated distributions and, for the case study, the EV4 gave better descriptive results. With enough information, the associated estimation uncertainty for very high return period quantiles is considered acceptable, even for the PMF estimate. From the robustness analysis, the EV4 distribution function appears to be more robust than the GEV and TCEV unbounded distribution functions in a typical Mediterranean river and Non-Systematic information availability scenario. In this scenario and if there is an upper limit, the GEV quantile estimates are clearly unacceptable

A new species of Sympagus Bates (Coleoptera, Cerambycidae, Lamiinae, Acanthocinini)

A new species of Sympagus Bates, 1881 is described, Sympagus birai sp. nov., from Panama (Chiriquí Province). The current key to species of the genus is modified to include the new species