Solvent Influence on Cellulose 1,4‐β‐Glycosidic Bond Cleavage: A Molecular Dynamics and Metadynamics Study

We explore the influence of two solvents, namely water and the ionic liquid 1‐ethyl‐3‐methylimidazolium acetate (EmimAc), on the conformations of two cellulose models (cellobiose and a chain of 40 glucose units) and the solvent impact on glycosidic bond cleavage by acid hydrolysis by using molecular dynamics and metadynamics simulations. We investigate the rotation around the glycosidic bond and ring puckering, as well as the anomeric effect and hydrogen bonds, in order to gauge the effect on the hydrolysis mechanism. We find that EmimAc eases hydrolysis through stronger solvent–cellulose interactions, which break structural and electronic barriers to hydrolysis. Our results indicate that hydrolysis in cellulose chains should start from the ends and not in the centre of the chain, which is less accessible to solvent.     

The evolution and future of influenza pandemic preparedness

The influenza virus is a global threat to human health causing unpredictable yet recurring pandemics, the last four emerging over the course of a hundred years. As our knowledge of influenza virus evolution, distribution, and transmission has increased, paths to pandemic preparedness have become apparent. In the 1950s, the World Health Organization (WHO) established a global influenza surveillance network that is now composed of institutions in 122 member states. This and other surveillance networks monitor circulating influenza strains in humans and animal reservoirs and are primed to detect influenza strains with pandemic potential. Both the United States Centers for Disease Control and Prevention and the WHO have also developed pandemic risk assessment tools that evaluate specific aspects of emerging influenza strains to develop a systematic process of determining research and funding priorities according to the risk of emergence and potential impact. Here, we review the history of influenza pandemic preparedness and the current state of preparedness, and we propose additional measures for improvement. We also comment on the intersection between the influenza pandemic preparedness network and the current SARS-CoV-2 crisis. We must continually evaluate and revise our risk assessment and pandemic preparedness plans and incorporate new information gathered from research and global crises.Subject terms: Influenza virus, Infectious diseases     

Stability of Semiconductor States with Insulating and Contact Boundary Conditions

We prove the existence of global smooth solutions near a given steady state of the hydrodynamic model of the semiconductors in a bounded domain with physical boundary conditions. The steady state and the doping profile are permitted to be of large variation but the initial velocity must be small. Two cases are considered. In the first one the problem is three-dimensional, the boundary conditions are insulating and the steady state velocity vanishes. In the second one, the problem is one-dimensional, the boundary is of contact type and the steady state velocity does not vanish.     

Absence of shocks in an initially dilute collisionless plasma

The Cauchy Problem for the relativistic Vlasov-Maxwell equations is studied in three space dimensions. It is assumed that the initial data satisfy the required constraints and have compact support. If in addition the data have sufficiently smallC ² norm, then a uniqueC ¹ solution to this system is shown to exist on all of spacetime.Research supported in part by NSF DMS 85-20662 and NSF DMS 84-20957     

面心立方晶体外延膜沉积生长中失配位错的结构与形成过程

用分子动力学方法对5%负失配条件下面心立方晶体铝薄膜的原子沉积外延生长进行了三维模拟.铝原子间的相互作用采用嵌入原子法(EAM)多体势计算.模拟结果再现了失配位错的形成现象.分析表明，失配位错在形成之初即呈现为Shockley扩展位错，即由两个伯格斯矢量为〈211〉/6的部分位错和其间的堆垛层错组成，两个部分位错的间距、即层错宽度为1.8 nm,与理论计算结果一致；外延晶体薄膜沉积生长中，位错对会发生滑移，但其间距保持稳定.进一步观察发现，该扩展位错产生于一种类似于“局部熔融-重结晶”的表层局部无序紊乱- 关键词： 失配位错 外延生长 薄膜 分子动力学 铝     

Validated Infeasible Interior-Point Predictor–Corrector Methods for Linear Programming

Many problems arising in practical applications lead to linear programming problems. Hence, they are fundamentally tractable. Recent interior-point methods can exploit problem structure to solve such problems very efficiently. Infeasible interior-point predictor–corrector methods using floating-point arithmetic sometimes compute an approximate solution with duality gap less than a given tolerance even when the problem may not have a solution. We present an efficient verification method for solving linear programming problems which computes a guaranteed enclosure of the optimal solution and which verifies the existence of the solution within the computed interval.     

Program explanations and causal relevance

Frank Jackson and Philip Pettit have defended a non-reductive account of causal relevance known as the ‘program explanation account’. Allegedly, irreducible mental properties can be causally relevant in virtue of figuring in non-redundant program explanations which convey information not conveyed by explanations in terms of the physical properties that actually do the ‘causal work’. I argue that none of the possible ways to spell out the intuitively plausible idea of a program explanation serves its purpose, viz., defends non-reductive physicalism against Jaegwon Kim’s Causal Exclusion Argument according to which non-reductive physicalism is committed to epiphenomenalism because irreducible mental properties are ‘screened off’ from causal relevance by their physical realizers. Jackson and Pettit’s most promising explication of a program explanation appeals to the idea of invariance of effect under variation of realization, but I show that invariance of effect under variation of realization is neither necessary nor sufficient for causal relevance.