Correlations between dynamical properties and features of potential energy surfaces for the light atom transfer reactions O+HCl→OH+Cl AND Cl+HCl→ClH+Cl

A three-dimensional quasiclassical trajectory study of the dynamics of the light atom transfer reaction O(³P) + HCl(ν=0)→ OH + Cl was carried out employing two LEPS potential energy surfaces (I and II). Attention was focused mainly on three-dynamical properties; the oscillatory behavior of partial cross sections as a function of collision energy; the rotational excitation of the products; and the influence of reagent rotation on reactivity. Distinct differences were found between surfaces I and II with respect to these properties. The examination of individual trajectories indicated that there is a significant difference in the nature of these surfaces. While surface I is governed by weak repulsive forces, surface II is governed by strong attractive forces which tend to direct the reactants toward a collinear geometry. The present results confirm conclusions reached from an earlier study of the reaction Cl+HCl→ClH+Cl concerning correlations between dynamical properties and features of potential energy surfaces. For surfaces of the type that we termed HREP, since they are of repulsive nature and they lead to highly rotationally excited products, no significant oscillations of partial cross sections are obtained and reagent rotation promotes the reaction. On the other hand, for surfaces of the type that we termed COLD (collinearly directing), since they tend to direct the reactants toward a collinear geometry and form rotationally “cold” products, significant oscillations of partial cross sections are obtained and reagent rotation causes a decline in reactivity.     

Combined OX40 Agonist and PD-1 Inhibitor Immunotherapy Improves the Efficacy of Vascular Targeted Photodynamic Therapy in a Urothelial Tumor Model

Purpose: Vascular targeted photodynamic therapy (VTP) is a nonsurgical tumor ablation approach used to treat early-stage prostate cancer and may also be effective for upper tract urothelial cancer (UTUC) based on preclinical data. Toward increasing response rates to VTP, we evaluated its efficacy in combination with concurrent PD-1 inhibitor/OX40 agonist immunotherapy in a urothelial tumor-bearing model. Experimental design: In mice allografted with MB-49 UTUC cells, we compared the effects of combined VTP with PD-1 inhibitor/OX40 agonist with those of the component treatments on tumor growth, survival, lung metastasis, and antitumor immune responses. Results: The combination of VTP with both PD-1 inhibitor and OX40 agonist inhibited tumor growth and prolonged survival to a greater degree than VTP with either immunotherapeutic individually. These effects result from increased tumor infiltration and intratumoral proliferation of cytotoxic and helper T cells, depletion of Treg cells, and suppression of myeloid-derived suppressor cells. Conclusions: Our findings suggest that VTP synergizes with PD-1 blockade and OX40 agonist to promote strong antitumor immune responses, yielding therapeutic efficacy in an animal model of urothelial cancer.     

Photodynamics of the bacteriochlorophyll-carotenoid system. 2. Influence of central metal,solvent and beta-carotene on photobleaching of bacteriochlorophyll derivatives

Bacteriochlorophyll (BChl) derivatives (with central Mg replaced by metal "M") ([M]-BChl with M = 2H, Mg, Zn, Pd, Cu) have been investigated for their photodynamic capacity and stability toward photodegradation in organic solvents and aqueous micellar solution. A protocol has been developed for screening new sensitizers. BChl and [Zn]-BChl are efficient sensitizers, but they are also quickly degraded by the reactive oxygen species (ROS) produced by autosensitization, as well as by hetero-sensitization with 17(4)-methyl-13(2)-demethoxycarbonyl-pheophorbide a (MPP). Photostable [Cu]-BChl is a poor sensitizer, whereas [Pd]-BChl and bacteriopheophytin a are not only very efficient sensitizers but are also very stable toward ROS. beta-Carotene is no efficient physical quencher of ROS in the system; rather, it acts as a photochemical quencher that competes with [M]-BChl and undergoes photooxygenation at high rates. Photolability seems to depend on the pigment oxidation potential and, in parallel, on the presence of central metals preferring coordination numbers higher than 4, whereas photodynamic capacity depends on long excited state life-times of the pigment or efficient intersystem crossing (or both).     

Global Geometry of 3-Body Motions with Vanishing Angular Momentum Ⅰ

Following Jacobi＇s geometrization of Lagrange＇s least action principle, trajectories of classical mechanics can be characterized as geodesics on the configuration space M with respect to a suitable metric which is the conformal modification of the kinematic metric by the factor （U ＋ h）, where U and h are the potential function and the total energy, respectively. In the special case of 3-body motions with zero angular momentum, the global geometry of such trajectories can be reduced to that of their moduli curves, which record the change of size and shape, in the moduli space of oriented m-triangles, whose kinematic metric is, in fact, a Riemannian cone over the shape space M^＊≌S^2 （1/2）.
In this paper, it is shown that the moduli curve of such a motion is uniquely determined by its shape curve （which only records the change of shape） in the case of h≠0, while in the special case of h = 0 it is uniquely determined up to scaling. Thus, the study of the global geometry of such motions can be further reduced to that of the shape curves, which are time-parametrized curves on the 2-sphere characterized by a third order ODE. Moreover, these curves have two remarkable properties, namely the uniqueness of parametrization and the monotonieity, that constitute a solid foundation for a systematic study of their global geometry and naturally lead to the formulation of some pertinent problems.     

Deep Task-Based Quantization

Quantizers play a critical role in digital signal processing systems. Recent works have shown that the performance of acquiring multiple analog signals using scalar analog-to-digital converters (ADCs) can be significantly improved by processing the signals prior to quantization. However, the design of such hybrid quantizers is quite complex, and their implementation requires complete knowledge of the statistical model of the analog signal. In this work we design data-driven task-oriented quantization systems with scalar ADCs, which determine their analog-to-digital mapping using deep learning tools. These mappings are designed to facilitate the task of recovering underlying information from the quantized signals. By using deep learning, we circumvent the need to explicitly recover the system model and to find the proper quantization rule for it. Our main target application is multiple-input multiple-output (MIMO) communication receivers, which simultaneously acquire a set of analog signals, and are commonly subject to constraints on the number of bits. Our results indicate that, in a MIMO channel estimation setup, the proposed deep task-bask quantizer is capable of approaching the optimal performance limits dictated by indirect rate-distortion theory, achievable using vector quantizers and requiring complete knowledge of the underlying statistical model. Furthermore, for a symbol detection scenario, it is demonstrated that the proposed approach can realize reliable bit-efficient hybrid MIMO receivers capable of setting their quantization rule in light of the task.     

A behavior-oriented model for long-term coastal profile evolution: Validation,identification, and prediction

A behavior-oriented diffusion model, governing the time evolution of the cross-shore position of coastal profiles, is studied. Here, two time-independent, space-varying coefficients, which embody the relevant physical properties, are identified simultaneously. Two sets of real data, the first measured over 10 years at Duck, in NC (USA), the second obtained over 39 years measurements at Delfland (Holland), have been processed numerically by a suitable “inversion algorithm”, earlier developed by the authors. This is based on the minimization of a certain cost functional in order to identify both coefficients. The numerical results, obtained by solving the diffusion equation with the so-determined coefficients, favorably agree with the real data, which fact validates and calibrates somehow the diffusion model under investigation. A short-term prediction is finally obtained for coastal profiles, using such a model.     

Acceleration of randomized Kaczmarz method via the Johnson–Lindenstrauss Lemma

The Kaczmarz method is an algorithm for finding the solution to an overdetermined consistent system of linear equations Ax = b by iteratively projecting onto the solution spaces. The randomized version put forth by Strohmer and Vershynin yields provably exponential convergence in expectation, which for highly overdetermined systems even outperforms the conjugate gradient method. In this article we present a modified version of the randomized Kaczmarz method which at each iteration selects the optimal projection from a randomly chosen set, which in most cases significantly improves the convergence rate. We utilize a Johnson–Lindenstrauss dimension reduction technique to keep the runtime on the same order as the original randomized version, adding only extra preprocessing time. We present a series of empirical studies which demonstrate the remarkable acceleration in convergence to the solution using this modified approach.     

Optimization of improved suspension system with inerter device of the quarter-car model in vibration analysis

In this paper, we analyze an improved suspension system with the incorporated inerter device of the quarter-car model to obtain optimal design parameters for maximum comfort level for a driver and passengers. That is achieved by finding the analytical solution for the system of ordinary differential equations, which enables us to generate an optimization problem whose objective function is based on the international standards of admissible acceleration levels (ISO 2631-1, Mechanical Vibration and Shock—Evaluation of Human Exposure to Whole-Body Vibration–Part 1, 1997). The considered approach ensures the highest level of comfort for the driver and passengers due to a favorable reduction in body vibrations. Numerical examples, based on actually measured road profiles, are presented at the end of the paper to prove the validity of the proposed approach and its suitability for the problem at hand.     

Robust Mean-Squared Error Estimation of Multiple Signals in Linear Systems Affected by Model and Noise Uncertainties

This paper is a continuation of the work in [11] and [2] on the problem of estimating by a linear estimator, N unobservable input vectors, undergoing the same linear transformation, from noise-corrupted observable output vectors. Whereas in the aforementioned papers, only the matrix representing the linear transformation was assumed uncertain, here we are concerned with the case in which the second order statistics of the noise vectors (i.e., their covariance matrices) are also subjected to uncertainty. We seek a robust mean-squared error estimator immuned against both sources of uncertainty. We show that the optimal robust mean-squared error estimator has a special form represented by an elementary block circulant matrix, and moreover when the uncertainty sets are ellipsoidal-like, the problem of finding the optimal estimator matrix can be reduced to solving an explicit semidefinite programming problem, whose size is independent of N. The research was partially supported by BSF grant #2002038