Eigenstate versus Zeeman-based approaches to the solid-effect

The solid effect is one of the simplest and most effective mechanisms for Dynamic Nuclear Polarization. It involves the exchange of polarization between one electron and one nuclear spin coupled via the hyperfine interaction. Even for such a small spin system, the theoretical understanding is complicated by the contact with the lattice and the microwave irradiation. Both being weak, they can be treated within perturbation theory. In this work, we analyze the two most popular perturbation schemes: the Zeeman and the eigenstate-based approaches which differ in the way the hyperfine interaction is treated. For both schemes, we derive from first principles an effective Liouville equation which describes the density matrix of the spin system; we then study numerically the behavior of the nuclear polarization for several values of the hyperfine coupling. In general, we obtain that the Zeeman-based approach underestimates the value of the nuclear polarization. By performing a projection onto the diagonal part of the spin-system density matrix, we are able to understand the origin of the discrepancy, which is due to the presence of parasite leakage transitions appearing whenever the Zeeman basis is employed.Comment: 9 pages, 4 figures, 7 pages of supplementary materia

Darcy law for yield stress fluid

Predicting the flow of non-Newtonian fluids in porous structure is still a challenging issue due to the interplay betwen the microscopic disorder and the non-linear rheology. In this letter, we study the case of an yield stress fluid in a two-dimensional structure. Thanks to a performant optimization algorithm, we show that the system undergoes a continuous phase transition in the behavior of the flow controlled by the applied pressure drop. In analogy with the studies of the plastic depinning of vortex lattices in high-$T_c$ superconductors we characterize the nonlinearity of the flow curve and relate it to the change in the geometry of the open channels. In particular, close to the transition, an universal scale free distribution of the channel length is observed and explained theoretically via a mapping to the KPZ equation.Comment: 5 pages, 4 figures + 1 Supplementary materia

A condition for a perfect-fluid space-time to be a generalized Robertson-Walker space-time

A perfect-fluid space-time of dimension n>3 with 1) irrotational velocity vector field, 2) null divergence of the Weyl tensor, is a generalised Robertson-Walker space-time with Einstein fiber. Condition 1) is verified whenever pressure and energy density are related by an equation of state. The contraction of the Weyl tensor with the velocity vector field is zero. Conversely, a generalized Robertson-Walker space-time with null divergence of the Weyl tensor is a perfect-fluid space-time.Comment: 7 pages. Misprint corrected in Sect II

Teaching Construction in the Virtual University: the WINDS project

This paper introduces some of the Information Technology solutions adopted in Web based INtelligent Design Support (WINDS) to support education in A/E/C design. The WINDS project WINDS is an EC-funded project in the 5th Framework, Information Society Technologies programme, Flexible University key action. WINDS is divided into two actions: ·The research technology action is going to implement a learning environment integrating an intelligent tutoring system, a computer instruction management system and a set of co-operative supporting tools. ·The development action is going to build a large knowledge base supporting Architecture and Civil Engineering Design Courses and to experiment a comprehensive Virtual School of Architecture and Engineering Design. During the third year of the project, more than 400 students all over Europe will attend the Virtual School. During the next three years the WINDS project will span a total effort of about 150 man-years from 28 partners of 10 European countries. The missions of the WINDS project are: Advanced Methodologies in Design Education. WINDS drives a breakdown with conventional models in design education, i.e. classroom or distance education. WINDS implements a problem oriented knowledge transfer methodology following Roger Schank's Goal Based Scenario (GBS) pedagogical methodology. GBS encourages the learning of both skills and cases, and fosters creative problem solving. Multidisciplinary Design Education. Design requires creative synthesis and open-end problem definition at the intersection of several disciplines. WINDS experiments a valuable integration of multidisciplinary design knowledge and expertise to produce a high level standard of education. Innovative Representation, Delivery and Access to Construction Education. WINDS delivers individual education customisation by allowing the learner access through the Internet to a wide range of on-line courses and structured learning objects by means of personally tailored learning strategies. WINDS promotes the 3W paradigm: learn What you need, Where you want, When you require. Construction Practice. Construction industry is a repository of ""best practices"" and knowledge that the WINDS will profit. WINDS system benefits the ISO10303 and IFC standards to acquire knowledge of the construction process directly in digital format. On the other hand, WINDS reengineers the knowledge in up-to-date courses, educational services, which the industries can use to provide just-in-time rather than in-advance learning. WINDS IT Solutions The missions of the WINDS project state many challenging requirements both in knowledge and system architecture. Many of the solutions adopted in these fields are innovative; others are evolution of existing technologies. This paper focuses on the integration of this set of state-of-the-art technologies in an advanced and functionally sound Computer Aided Instruction system for A/E/C Design. In particular the paper deals with the following aspects: Standard Learning Technology Architecture The WINDS system relies on the in progress IEEE 1484.1 Learning Technology Standard Architecture. According to this standard the system consists of two data stores, the Knowledge Library and the Record Database, and four process: System Coach, Delivery, Evaluation and the Learner. WINDS implements the Knowledge Library into a three-tier architecture: 1.Learning Objects: ·Learning Units are collections of text and multimedia data. ·Models are represented in either IFC or STEP formats. ·Cases are sets of Learning Units and Models. Cases are noteworthy stories, which describes solutions, integrate technical detail, contain relevant design failures etc. 2.Indexes refer to the process in which the identification of relevant topics in design cases and learning units takes place. Indexing process creates structures of Learning Objects for course management, profile planning procedures and reasoning processes. 3.Courses are taxonomies of either Learning Units or a design task and Course Units. Knowledge Representation WINDS demonstrates that it is possible and valuable to integrate a widespread design expertise so that it can be effectively used to produce a high level standard of education. To this aim WINDS gathers area knowledge, design skills and expertise under the umbrellas of common knowledge representation structures and unambiguous semantics. Cases are one of the most valuable means for the representation of design expertise. A Case is a set of Learning Units and Product Models. Cases are noteworthy stories, which describe solutions, integrate technical details, contain relevant design failures, etc. Knowledge Integration Indexes are a medium among different kind of knowledge: they implement networks for navigation and access to disparate documents: HTML, video, images, CAD and product models (STEP or IFC). Concept indexes link learning topics to learning objects and group them into competencies. Index relationships are the base of the WINDS reasoning processes, and provide the foundation for system coaching functions, which proactively suggest strategies, solutions, examples and avoids students' design deadlock. Knowledge Distribution To support the data stores and the process among the partners in 10 countries efficiently, WINDS implements an object oriented client/server as COM objects. Behind the DCOM components there is the Dynamic Kernel, which dynamically embodies and maintains data stores and process. Components of the Knowledge Library can reside on several servers across the Internet. This provides for distributed transactions, e.g. a change in one Learning Object affects the Knowledge Library spread across several servers in different countries. Learning objects implemented as COM objects can wrap ownership data. Clear and univocal definition of ownerships rights enables Universities, in collaboration with telecommunication and publisher companies, to act as "education brokers". Brokerage in education and training is an innovative paradigm to provide just-in-time and personally customised value added learning knowledg

Thermalization and many-body localization in systems under dynamic nuclear polarization

We study the role of dipolar interactions in the standard protocol used to achieve dynamic nuclear polarization (DNP). In the so-called spin-temperature regime, where the interactions establish an effective thermodynamic behavior in the out-of-equilibrium stationary state, we provide numerical predictions for the level of hyperpolarization. We show that nuclear spins equilibrate to the effective spin-temperature established among the electron spins of radicals, as expected from the quantum theory of thermalization. Moreover, we present an analytical technique to estimate the spin temperature, and thus, the nuclear hyperpolarization in the steady state, as a function of interaction strength and quenched disorder. This reproduces both our numerical data and experimental results. Our central finding is that the nuclear hyperpolarization increases steadily upon reducing the interaction strength (by diluting the radical density). Interestingly, the highest polarization is reached at a point where the establishment of a spin temperature is just about to break down due to the incipient many-body localization transition in the electron spin system.Comment: 12 pages (+ 3 pages of appendix), 8 figure

Evidences of spin-temperature in Dynamic Nuclear Polarization: an exact computation of the EPR spectrum

In dynamic nuclear polarization (DNP) experiments, the compound is driven out-of-equilibrium by microwave (MW) irradiation of the radical electron spins. Their stationary state has been recently probed via electron double resonance (ELDOR) techniques showing, at low temperature, a broad depolarization of the electron paramagnetic resonance (EPR) spectrum under microwave irradiation. In this theoretical manuscript, we develop a numerical method to compute exactly the EPR spectrum in presence of dipolar interactions. Our results reproduce the observed broad depolarisation and provide a microscopic justification for spectral diffusion mechanism. We show the validity of the spin-temperature approach for typical radical concentration used in dissolution DNP protocols. In particular once the interactions are properly taken into account, the spin-temperature is consistent with the non-monotonic behavior of the EPR spectrum with a wide minimum around the irradiated frequency.Comment: 8 pages, 7 figures. Title and abstract change

A food chain ecoepidemic model: infection at the bottom trophic level

In this paper we consider a three level food web subject to a disease affecting the bottom prey. The resulting dynamics is much richer with respect to the purely demographic model, in that it contains more transcritical bifurcations, gluing together the various equilibria, as well as persistent limit cycles, which are shown to be absent in the classical case. Finally, bistability is discovered among some equilibria, leading to situations in which the computation of their basins of attraction is relevant for the system outcome in terms of its biological implications

Inhibitors of the Cdc34 acidic loop:a computational investigation integrating molecular dynamics, virtual screening and docking approaches

AbstractAmong the different classes of enzymes involved in the ubiquitin pathway, E2 ubiquitin-conjugating enzymes occupy a central role in the ubiquitination cascade. Cdc34-like E2 enzymes are characterized by a 12–14 residue insertion in the proximity of the catalytic site, known as the acidic loop. Cdc34 ubiquitin-charging activity is regulated by CK2-dependent phosphorylation and the regulatory mechanism involves the acidic loop. Indeed, the phosphorylation stabilizes the loop in an open conformation that is competent for ubiquitin charging.Cdc34 is associated with a variety of diseases, such as hepatocellular carcinomas and prostatic adenocarcinomas. In light of its role, the discovery of potential inhibitory compounds would provide the mean to effectively modulate its activity.Here, we carried out a computational study based on molecular dynamics, virtual screening and docking to identify potential inhibitory compounds of Cdc34, modulating the acidic loop conformation. The molecules identified in this study have been designed to act as molecular hinges that can bind the acidic loop in its closed conformation, thus inhibiting the Cdc34-mediated ubiquitination cascade at the ubiquitin-charging step. In particular, we proposed a pharmacophore model featuring two amino groups in the central part of the model and two lateral aromatic chains, which respectively establish electrostatic interactions with the acidic loop (Asp 108 and Glu 109) and a hydrogen bond with Ser 139, which is one of the key residues for Cdc34 activity