A Predictive Model Towards Site‐Selective Metalations of Functionalized Heterocycles,Arenes, Olefins,and Alkanes using TMPZnCl⋅LiCl

The development of a predictive model towards site‐selective deprotometalation reactions using TMPZnCl?LiCl is reported (TMP=2,2,6,6‐tetramethylpiperidinyl). The pK_a values of functionalized N‐, S‐, and O‐heterocycles, arenes, alkenes, or alkanes were calculated and compared to the experimental deprotonation sites. Large overlap (>80 %) between the calculated and empirical deprotonation sites was observed, showing that thermodynamic factors strongly govern the metalation regioselectivity. In the case of olefins, calculated frozen state energies of the deprotonated substrates allowed a more accurate prediction. Additionally, various new N‐heterocycles were analyzed and the metalation regioselectivities rationalized using the predictive model.     

直接甲醇燃料电池中的涉水传递现象及数值模拟

直接甲醇燃料电池（DMFC）的开发设计日渐成为燃料电池领域的研究热点。利用数学模型对内部传递现象进行数值模拟,不仅具有很强的理论意义,而且对结构设计和操作条件优化有很强的指导意义。本文基于两相流模型和CFD（computer fluid dynamics）技术的应用,综述了电池内部绝大多数的传递过程,特别是近些年开发的电池内部与水相关的传递过程的物理模型和数学模型,并以二者的相互联系加以组织。这些模型思想综合考虑了微观传递机理,描述了电池内复杂的传递现象并提供了相应的数值模拟方法和模型验证方法。这些方法能够加深人们对电池内部传质现象的理解,而其实用意义在于能够指导设计和优化电池结构、提高电池的体积和重量比能量密度和缩短开发周期和大幅度降低开发成本。     

A review of mobility metrics for next generation vehicle mobility models

In the United States, the NATO Reference Mobility Model (NRMM) has been used for evaluating military ground vehicle mobility and the Vehicle Cone Index (VCI) has been selected as a mobility metric. VCI represents the minimum soil strength required for a vehicle to consistently make a specific number of passes, usually one or fifty passes. In the United Kingdom, the Mean Maximum Pressure (MMP) has been adopted as a metric for assessing military vehicle cross-country mobility. MMP is the mean value of the maxima occurring under all the wheel stations of a vehicle. Both VCI and MMP are empirically based. This paper presents a review of the basis upon which VCI and MMP were developed, as well as their applications to evaluating vehicle mobility in practice. With the progress in terramechanics and in modelling and simulation techniques in recent years, there is a growing desire to develop physics-based mobility metrics for next generation vehicle mobility models. Based on the review, criteria for selecting physics-based mobility metrics are proposed. Following these criteria, metrics for characterizing military vehicle traction limits and traversability on a given operating area are recommended.     

通过Painlevé分析从低维模型中寻找高维可积模型

将Painlevé方法推广到更一般的形式, 可以从给定的低维可积模型中得到无穷多个新的可积模型. 新的可积模型与原模型相比都是较高维的, 它们保持保角不变性和Painlevé性质. 本文主要以KdV、NLS和KP方程为例, 运用WTC法、截断展开、领头项分析等方法, 给出了(3+1)维可积模型的具体形式.     

Determination of structure parameters in strong-field ionization models of atoms

The Ammosov–Delone–Krainov (ADK) and Perelomov–Popov–Terent’ev (PPT) ionization models were widely used in strong-field physics and attosecond science due to their many attractive advantages such as simpler analytical formula, less computational demands, and satisfied accuracy of ionization rate. Based on the density-functional theory, we systematically determine accurate structure parameters of 25 atoms, 24 positive ions and 13 negative ions and tabulate for future applications. The wave function with correct asymptotic behavior is obtained by solving the time-independent Schrödinger equation with B-spline basis sets and the accurate structure parameters are extracted from this wave function in the asymptotic region. The accuracies of structure parameters are carefully examined by comparing the ionization probabilities (or yields) calculated by PPT and ADK models with those of solving the three-dimensional time-dependent Schrödinger equation and the experimental data.     

Integrable boundary conditions for the B_2 model

New integrable B_2 model with off-diagonal boundary reflections is proposed. The general solutions of the reflection matrix for the B_2 model are obtained by using the fusion technique. Wefind that the reflection matrix has 7 free boundary parameters, which are used to describe the degree of freedom of boundary couplings, without breaking the integrability of the system. The new quantization conditions will induce the novel structure of the energy spectrum and the boundary states. The corresponding boundary effects can be studied based on the results in this paper. Meanwhile, the reflection matrix of high rank models associated with Bnalgebra can also be obtained by using the method suggested in this paper.     

Information Network Modeling for U.S. Banking Systemic Risk

In this work we investigate whether information theory measures like mutual information and transfer entropy, extracted from a bank network, Granger cause financial stress indexes like LIBOR-OIS (London Interbank Offered Rate-Overnight Index Swap) spread, STLFSI (St. Louis Fed Financial Stress Index) and USD/CHF (USA Dollar/Swiss Franc) exchange rate. The information theory measures are extracted from a Gaussian Graphical Model constructed from daily stock time series of the top 74 listed US banks. The graphical model is calculated with a recently developed algorithm (LoGo) which provides very fast inference model that allows us to update the graphical model each market day. We therefore can generate daily time series of mutual information and transfer entropy for each bank of the network. The Granger causality between the bank related measures and the financial stress indexes is investigated with both standard Granger-causality and Partial Granger-causality conditioned on control measures representative of the general economy conditions.     

Entropies and IPR as Markers for a Phase Transition in a Two-Level Model for Atom–Diatomic Molecule Coexistence

A quantum phase transition (QPT) in a simple model that describes the coexistence of atoms and diatomic molecules is studied. The model, which is briefly discussed, presents a second-order ground state phase transition in the thermodynamic (or large particle number) limit, changing from a molecular condensate in one phase to an equilibrium of diatomic molecules–atoms in coexistence in the other one. The usual markers for this phase transition are the ground state energy and the expected value of the number of atoms (alternatively, the number of molecules) in the ground state. In this work, other markers for the QPT, such as the inverse participation ratio (IPR), and particularly, the Rényi entropy, are analyzed and proposed as QPT markers. Both magnitudes present abrupt changes at the critical point of the QPT.     

Network Bending: Expressive Manipulation of Generative Models in Multiple Domains

This paper presents the network bending framework, a new approach for manipulating and interacting with deep generative models. We present a comprehensive set of deterministic transformations that can be inserted as distinct layers into the computational graph of a trained generative neural network and applied during inference. In addition, we present a novel algorithm for analysing the deep generative model and clustering features based on their spatial activation maps. This allows features to be grouped together based on spatial similarity in an unsupervised fashion. This results in the meaningful manipulation of sets of features that correspond to the generation of a broad array of semantically significant features of the generated results. We outline this framework, demonstrating our results on deep generative models for both image and audio domains. We show how it allows for the direct manipulation of semantically meaningful aspects of the generative process as well as allowing for a broad range of expressive outcomes.     

Immunity in the ABM-DSGE Framework for Preventing and Controlling Epidemics—Validation of Results

The COVID-19 pandemic has raised many questions on how to manage an epidemiological and economic crisis around the world. Since the beginning of the COVID-19 pandemic, scientists and policy makers have been asking how effective lockdowns are in preventing and controlling the spread of the virus. In the absence of vaccines, the regulators lacked any plausible alternatives. Nevertheless, after the introduction of vaccinations, to what extent the conclusions of these analyses are still valid should be considered. In this paper, we present a study on the effect of vaccinations within the dynamic stochastic general equilibrium model with an agent-based epidemic component. Thus, we validated the results regarding the need to use lockdowns as an efficient tool for preventing and controlling epidemics that were obtained in November 2020.