Configurable NOR gate arrays from Belousov-Zhabotinsky micro-droplets

We investigate the Belousov–Zhabotinsky (BZ) reaction in an attempt to establish a basis for computation using chemical oscillators coupled via inhibition. The system consists of BZ droplets suspended in oil. Interdrop coupling is governed by the non-polar communicator of inhibition, Br₂. We consider a linear arrangement of three droplets to be a NOR gate, where the center droplet is the output and the other two are inputs. Oxidation spikes in the inputs, which we define to be TRUE, cause a delay in the next spike of the output, which we read to be FALSE. Conversely, when the inputs do not spike (FALSE) there is no delay in the output (TRUE), thus producing the behavior of a NOR gate. We are able to reliably produce NOR gates with this behavior in microfluidic experiment.     

Nuclear Physics in Norway, 1933–1955

In the late 1940s and the 1950s, Norwegian nuclear scientists, engineers, and administrators were deeply split over their nation’s goals, organization, politics, and tools for research in nuclear physics. One faction was determined to build a nuclear reactor in Norway, while another fiercely opposed the reactor plans and focused on particle accelerators. The first faction comprised scientific entrepreneurs and research technologists, the second academic scientists, most of whom began their research careers in nuclear physics in the 1930s. To understand this conflict, I trace the development of nuclear research in Norway from the early 1930s to the mid-1950s, placing it within an international context. Roland Wittje is working on his habilitation thesis in the History of Science Unit at the University of Regensburg, Germany.     

Application of intense ion beams to planetary physics research at the Facility for Antiprotons and Ion Research facility

This paper presents detailed 2D hydrodynamic simulations of implosion of a multi‐layered cylindrical target that is driven by an intense uranium beam. The target is comprised of a thick, high‐Z, high‐ρ cylindrical shell that encloses a sample material (Fe in the present case). Two options have been used for the focal spot geometry: an annular form and a circular form. The purpose of this work is to show that an intense heavy‐ion beam can induce the extreme physical conditions in the sample material similar to those that exist in the planetary cores. In this study, we use parameters of the beam that will be generated at the Facility for Antiprotons and Ion Research (FAIR), Darmstadt, in a few years' time. Production of these high‐energy‐density (HED) samples will allow us to study planetary physics in the laboratory. It is to be noted that planetary physics research is an important part of the FAIR HED physics program. A dedicated experiment named LAboratory PLAnetary Sciences (LAPLAS) has been proposed for this purpose. These simulations show that in such experiments an Fe sample can be imploded to the Earth's core conditions and to those in more massive rocky planets called Super‐Earths. Similarly, implosion of hydrogen and water samples will generate the core conditions of solar and extrasolar hydrogen‐rich gas giants and water‐rich icy planets, respectively. The LAPLAS experiments will thus provide very valuable information on the equation of state and transport properties of matter under extreme physical conditions, which will help scientists understand the structure and evolution of the planets in our solar system as well as of the extrasolar planets.     

A thorough understanding of the Diels–Alder reaction of 1,3‐butadiene and ethylene

The Diels–Alder (DA) reaction is one of the most important reactions in organic chemistry. The controversy surrounding this reaction as to whether it follows a concerted or stepwise mechanism has existed for a long time. The reaction of 1,3‐butadiene and ethylene is the paradigmatic example of the DA reaction. We have reinvestigated the mechanism of this reaction using density functional theory. The theoretical study considered all types of possible pathways for the reaction of 1,3‐butadiene and ethylene using six functionals at different rungs of Jacob's ladder. Therefore, a complete picture is given for a thorough understanding of the iconic DA reaction, and a new stationary point during the reaction processes has been reported for the first time. The calculated results indicated that three functionals, ωB97X‐D, M06‐2X, and B2‐PLYP, of the fourth and fifth rungs of Jacob's ladder performed well in the investigation of the mechanism of this reaction and that the reliable basis set should be larger than 6‐311+G(2d,p). The cis‐1,3‐butadiene more easily reacted with ethylene compared with 1,3‐butadiene in the trans conformation. The concerted mechanism was found to be energetically favorable, whose energy barrier is around 10 kcal/mol lower than that of the stepwise mechanism. Two investigated solvents, toluene and CH₃CN, had little impact on this simple DA reaction. Copyright © 2014 John Wiley & Sons, Ltd.     

Recent progress of isocyanide-based multicomponent reactions in Iran

The aim of this review is to provide an overview of the contributions and recent advances made by Iranian scientists in the field of isocyanide-based reactions between 1999 and 2009. With over 100 publications during this period, Iranians are responsible for approximately 10% of all publications in the world involving isocyanide-based multicomponent reactions (IMCRs). Some important aspects of these IMCRs include the execution of reactions in green reaction mediums like water or ethanol, high atom economies, mild reaction conditions, high yields, and catalyst-free processes. On the other hand, in most of these reactions, new classes of heterocyclic compounds with potential biological and medicinal activities have been reported.     

Introduction: Self-organization in nonequilibrium chemical systems

The field of self-organization in nonequilibrium chemical systems comprises the study of dynamical phenomena in chemically reacting systems far from equilibrium. Systematic exploration of this area began with investigations of the temporal behavior of the Belousov-Zhabotinsky oscillating reaction, discovered accidentally in the former Soviet Union in the 1950s. The field soon advanced into chemical waves in excitable media and propagating fronts. With the systematic design of oscillating reactions in the 1980s and the discovery of Turing patterns in the 1990s, the scope of these studies expanded dramatically. The articles in this Focus Issue provide an overview of the development and current state of the field.     

The Convergence of Markov Chain Monte Carlo Methods: From the Metropolis Method to Hamiltonian Monte Carlo

From its inception in the 1950s to the modern frontiers of applied statistics, Markov chain Monte Carlo has been one of the most ubiquitous and successful methods in statistical computing. The development of the method in that time has been fueled by not only increasingly difficult problems but also novel techniques adopted from physics. Here, the history of Markov chain Monte Carlo is reviewed from its inception with the Metropolis method to the contemporary state‐of‐the‐art in Hamiltonian Monte Carlo, focusing on the evolving interplay between the statistical and physical perspectives of the method.     

A case study of the Hirsch index for 26 non‐prominent physicists

The h index was introduced by Hirsch to quantify an individual's scientific research output. It has been widely used in different fields to show the relevance of the research work of prominent scientists. I have worked out 26 practical cases of physicists which are not so prominent. Therefore this case study should be more relevant to discuss various features of the Hirsch index which are interesting or disturbing or both for the more average situation. In particular, I investigate quantitatively some pitfalls in the evaluation and the influence of self‐citations.     

Science, Technology, and the Niels Bohr Institute in Occupied Denmark

I argue that research in the basic sciences during the German occupation of Denmark, which began on April 9, 1940, suffered considerably, while research and development in technology enjoyed improved conditions as Danish industry moved toward the requirements of the German wartime economy. Several organizations were created to further Danish–German scientific and cultural collaboration or to manifest Danish cultural identity. The staff of the Danish Technical College and the number of their publications remained largely constant although no papers appeared in British or American journals after 1941. Danish universities massively resisted collaboration and maintained an illusion of “business as usual.” At the Niels Bohr Institute, laboratory equipment continued to be constructed and developed and scientists continued to publish in Danish and other Scandinavian journals, although they were increasingly isolated owing to their inability to obtain foreign scientific journals and to correspond with foreign scientists. The Niels Bohr Institute was occupied from December 6, 1943, to February 3, 1944, a surprisingly short period, owing, I argue, to strategic compromises in following incompatible orders from the German army, security police, and civilian administration. Finally, I offer an interpretation of Niels Bohr’s vehemently negative reaction to Werner Heisenberg in their meeting in Copenhagen in September 1941.     

Evaluation of the scientific impact,productivity and biological age based upon the h‐index in three Latin American countries: the materials science case

We discuss the scientific impact of Latin American scientists in the field of materials science. The analysis is based on the h‐index as the scientometric index used to quantify the scientific productivity of an individual. In particular, we focus our analysis in México, Chile and Colombia. We compare the level of productivity between all these countries. We also analyzed the h‐index as function of the biological age, by using the first year of publication of a given scientists as a reference and discussed the general distribution of its quantification. We do not find a clear relationship between these two quantities. Based in our results we propose some political measures that these countries could implement to improve productivity as well as scientific development in this field.     

Oxygen electrocatalysis in chemical energy conversion and storage technologies

Oxygen electrocatalysis that we first defined is considered as the most important phenomenon in almost all electrochemical industries because it is the most sluggish reaction that governs the overall reaction rate in electrochemical cells. In this review, we cover two main areas of oxygen–water electrocatalysis, oxygen reduction to water and oxygen evolution from water. In particular, it aims to provide the readers with an understanding of the critical scientific challenges facing the development of oxygen electrocatalysts, various unique attributes of recent novel catalysts, the latest developments in electrode construction and the outlook for future generation of oxygen electrocatalysts. This review will be of value to both electrochemists and other applied scientists interested in this field of electrocatalysis.     

The reactivity of the 5‐formylcytosine with hydroxyl radical: A theoretical perspective

Hydroxyl radical (?OH) damages DNA/RNA by attacking pyrimidine nucleobases through the addition reaction and H‐atom abstraction. It may attack on the new cytosine derivative (5‐formylCytosine [5‐fCyt]) causing DNA oxidative damage, whereas the study of the related mechanism is still in its infancy. In the present work, 2 distinct mechanisms of ?OH‐mediated 5‐fCyt at the complete basis set methods (CBS‐QB3) and CBS‐QB3/polarized continuum model approaches have firstly been explored, the addition reaction (paths R1 ~ R3) and the abstraction reaction (paths R4 ~ R6), respectively, and it shows that the addition of ?OH to the C5═C6 double bond of 5‐fCyt is more favourable than other reactions, indicating that the ?OH addition to the C5 and C6 atoms have relatively high probability to happen. The proportion of the C5 and C6 adducts is large and may be detectable experimentally, which is in agreement with the conclusions of ?OH‐mediated cytosine reaction reported experimentally and theoretically. These hint that the new DNA base (5‐fCyt) is easily damaged when exposed the surrounding of ?OH environment. Therefore, the reducing free radical production or the addition of some antioxidants should be taken in embryonic stem cells to resistance DNA damage. Our results provide some evidences between 5‐fCyt and tumor development for the experimental scientists.     

基于去趋势波动分析方法确定极端事件阈值

极端事件或者极值事件脱离了自身的正常演化状态,是系统演化的极端状态或系统受到外界扰动而导致的异常状态.去趋势波动分析法得到的指数是衡量系统在某一时间尺度内演化的长程相关性的参数,系统的长程相关性不受极端事件的影响或影响很小.基于这一思想,提出了利用去趋势波动分析法确定极端事件的阈值方法,并验证了该方法的有效性.使用该方法对北京极端高温事件、极端低温事件和极端降水事件进行了分析和讨论,确定北京1951—2004年极端高温、极端低温事件和极端降水事件的阈值.50余年来,北京极端高温和低温事件在20世纪70年代 关键词： 去趋势波动分析 极端事件 阈值     

Between teaching and research: Adolphe Ganot and the definition of electrostatics (1851–1881)

Adolphe Ganot's Traité was a canonical physics textbook in 19th-century Europe. In this period, static electricity was largely based on research conducted during the eighteenth century. However, the discussion on the theories of electricity had an important role in the configuration of physics as a discipline through the replacement of imponderable fluids by other frameworks such as the conservation of energy. In spite of this process of unification, the practices defining nineteenth-century electrostatics were not uniform. In this paper we intend to provide a big picture of nineteenth-century electrostatics and to launch a fruitful dialogue between historians and scientists.     

Elaborating the excited state behavior of 2‐(4′‐N,N‐dimethylaminophenyl)‐imidazo[4,5‐c]pyridine coupling with methanol solvent

We present a theoretical investigation about the excited state dynamical mechanism of 2‐(4′‐N,N‐dimethylaminophenyl)‐imidazo[4,5‐c]pyridine (DMAPIP‐c). Within the framework of density functional theory and time‐dependent density functional theory methods, we reasonably repeat the experimental electronic spectra, which further confirm the theoretical level used in this work is feasible. Given the best complex model, 3 methanol (MeOH) solvent molecules should be connected with DMAPIP‐c forming DMAPIP‐c‐MeOH complex in both ground state and excited state. Exploring the changes about bond lengths and bond angles involved in hydrogen bond wires, we find the O7‐H8···N9 one should be largely strengthened in the S₁ state, which plays an important role in facilitating the excited state intermolecular proton transfer (ESIPT) process. In addition, the analyses about infrared vibrational spectra also confirm this conclusion. The redistribution about charges distinguished via frontier molecular orbitals based on the photoexcitation, we do find tendency of ESIPT reaction due to the most charges located around N9 atom in the lowest unoccupied molecular orbital. Based on constructing the potential energy curves of both S₀ and S₁ states, we not only confirm that the ESIPT process should firstly occur along with hydrogen bond wire O7‐H8···N9, but also find a low potential energy barrier 8.898 kcal/mol supports the ESIPT reaction in the S₁ state forming DMAPIP‐c‐MeOH‐PT configuration. Subsequently, DMAPIP‐c‐MeOH‐PT could twist its dimethylamino moiety with a lower barrier 3.475 kcal/mol forming DMAPIP‐c‐MeOH‐PT‐TICT structure. Our work not only successfully explains previous experimental work but also paves the way for the further applications about DMAPIP‐c sensor in future.     

光谱法研究高铁肌红蛋白活性中心与一氧化氮的配位反应

蛋白质与配体作用的瞬时性对调节生物功能的正常发挥至关重要。采用紫外-可见吸收光谱法(UV-Vis)和圆二色光谱法(CD)研究了高铁肌红蛋白(metMyoglobin,metMb)与一氧化氮的配位反应过程,论证了metMb与NO配位反应机理以及影响配位反应的因素。结果表明：metMb能与NO发生配位反应,420,534和568 nm处特征峰的出现,表明metMb与NO结合并生成一种新的配合物——亚硝基高铁肌红蛋白(nitrosylmetmyoglobin,metMbNO)。随着时间的推移,溶液中NO浓度逐渐减小,metMbNO配合物中Fe—N配位键在大量H₂O分子的进攻下断裂,NO慢慢地脱离,metMbNO配合物完成解离过程并重新生成metMb。实验中还发现metMb与NO配位反应的进行受到缓冲介质类型、离子强度、pH及温度等外界因素的影响。并且在0.01 mol·L-1磷酸盐缓冲液近中性条件时,metMb与NO配位反应最先达到平衡;当温度较低为280 K时,更易于metMb与NO配位反应的进行。此外,CD数据表明NO只与metMb血红素中心的铁原子发生配位反应而对蛋白二级结构影响甚微。探讨metMb与NO配位反应机制对于进一步研究生物体内NO功能的发挥有着重要的指导意义。     

Amino acids on the rampant primordial Earth: Electric discharges and the hot salty ocean

For more than 50 years scientists who study prebiotic chemistry have been dealing with chemical evolution as it could have possibly taken place on the primordial Earth. Since we will never know what processes have really taken place around 3.8 to 4 billion years ago we can only come up with plausible reaction pathways that work well in an early Earth scenario as indicated by geochemists. In our work we have investigated the plausibility of one particularly important branch of prebiotic chemistry, the formation of amino acids, by electric discharge in a neutral atmosphere composed of carbon dioxide, nitrogen, and water vapour above liquid water. We have found yields of various amino acids under different temperature conditions, with and without sodium chloride in a simulated primordial lake or ocean within extremely short reaction times compared to the timespan available for prebiotic evolution.     

Revision of the dual substituent parameter treatment using the DFT‐calculated reaction energies

The dual substituent parameter (DSP) data treatment is a broadly used procedure correlating the reaction energies or other physical quantities with two sets of substituent constants, inductive (σ_I) and resonance (σ_R). It was here revised using the most extensive sets of experimental reactivities available in the literature and two sets of reaction energies calculated at the level B3LYP/6‐311+G(d,p): acidities of 4‐substituted benzoic acids and 5‐(E)‐substituted penta‐2,4‐diene‐(E)‐acids with 19 or 15 common substituents. The latter two series enabled us to investigate the substituent effects more systematically than it was ever possible with the experimental data; this means in particular separate treatment of the undissociated acid molecules and of their anions, further separation of donor and acceptor substituents. In addition, the standard statistical treatment was improved when testing the significance of the resonance term. The DSP treatment is not valid generally, this applies both to the standard reference series and to the series commonly investigated. At best, DSP may be considered to hold for donor substituents but the effects of acceptors are much less variable and do not depend on the constants σ_R nor on any other measure of resonance. The small efficiency of acceptor substituents is due by the fact that the constant functional group (COOH in the standard series) is itself an acceptor. A correct treatment would be to investigate the donor and acceptor substituents separately, donors with an acceptor functional groups, and vice versa; substituents with weak resonance effect should be not included. The popularity and apparent success of the DSP treatment can be attributed to several grounds, most important has been the unbalanced choice of substituents. Copyright © 2007 John Wiley & Sons, Ltd.     

Voraussetzungen für die Isotopen-Forschung: Grundlegende Entdeckungen in der Physik vor hundert Jahren

Abstract

Reviewed is the transition period in the history of physics between 1895 and 1905, a decade which began 100 years ago and which is characterized by high scientific activity and creativity with significant results for the further development of natural science. A great number of outstanding scientists, especially physicists, worked in this period. Their important discoveries manifest the beginning of the history of isotopic research.