Conceptual modelling and the project process in real simulation projects: a survey of simulation modellers

A survey was used to obtain information on the processes and methods used by simulation experts in real projects. The 102 survey respondents answered questions about their most recent simulation project. This paper presents some of the survey results, focussing mainly on conceptual modelling and the pattern of time allocation to different topics. There are a wide range of findings that include the modellers making changes to the initial conceptual model during subsequent tasks in most of the projects usually by adding complexity, model coding taking on average about twice the time of other topics, and the topics generally occurring in single blocks of time (at the resolution of the survey data collection) but with considerable overlaps. The results give an insight into the way experts approach simulation projects and their problem solving strategies. A potential application is in training novice modellers, particularly in developing ‘craft skills’. The results also provide an empirical basis for further research, especially in conceptual modelling.     

Three‐Phase Barker Arrays

A 3‐phase Barker array is a matrix of third roots of unity for which all out‐of‐phase aperiodic autocorrelations have magnitude 0 or 1. The only known truly two‐dimensional 3‐phase Barker arrays have size 2 × 2 or 3 × 3. We use a mixture of combinatorial arguments and algebraic number theory to establish severe restrictions on the size of a 3‐phase Barker array when at least one of its dimensions is divisible by 3. In particular, there exists a double‐exponentially growing arithmetic function T such that no 3‐phase Barker array of size with exists for all . For example, , , and . When both dimensions are divisible by 3, the existence problem is settled completely: if a 3‐phase Barker array of size exists, then .     

Probing the CH⋅⋅⋅π Weak Hydrogen Bond in Anesthetic Binding: The Sevoflurane–Benzene Cluster

Cooperativity between weak hydrogen bonds can be revealed in molecular clusters isolated in the gas phase. Here we examine the structure, internal dynamics, and origin of the weak intermolecular forces between sevoflurane and a benzene molecule, using multi‐isotopic broadband rotational spectra. This heterodimer is held together by a primary C? H???π hydrogen bond, assisted by multiple weak C? H???F interactions. The multiple nonbonding forces hinder the internal rotation of benzene around the isopropyl C? H bond in sevoflurane, producing detectable quantum tunneling effects in the rotational spectrum.     

Perturbation of Spin Crossover Behavior by Covalent Post‐Synthetic Modification of a Porous Metal–Organic Framework

Covalent post‐synthetic modification is a versatile method for gaining high‐level synthetic control over functionality within porous metal–organic frameworks and for generating new materials not accessible through one‐step framework syntheses. Here we apply this topotactic synthetic approach to a porous spin crossover framework and show through detailed comparison of the structures and properties of the as‐synthesised and covalently modified phases that the modification reaction proceeds quantitatively by a thermally activated single‐crystal‐to‐single‐crystal transformation to yield a material with lowered spin‐switching temperature, decreased lattice cooperativity, and altered color. Structure–function relationships to emerge from this comparison show that the approach provides a new route for tuning spin crossover through control over both outer‐sphere and steric interactions.     

A Plausible Simultaneous Synthesis of Amino Acids and Simple Peptides on the Primordial Earth

Following his seminal work in 1953, Stanley Miller conducted an experiment in 1958 to study the polymerization of amino acids under simulated early Earth conditions. In the experiment, Miller sparked a gas mixture of CH₄, NH₃, and H₂O, while intermittently adding the plausible prebiotic condensing reagent cyanamide. For unknown reasons, an analysis of the samples was not reported. We analyzed the archived samples for amino acids, dipeptides, and diketopiperazines by liquid chromatography, ion mobility spectrometry, and mass spectrometry. A dozen amino acids, 10 glycine‐containing dipeptides, and 3 glycine‐containing diketopiperazines were detected. Miller’s experiment was repeated and similar polymerization products were observed. Aqueous heating experiments indicate that Strecker synthesis intermediates play a key role in facilitating polymerization. These results highlight the potential importance of condensing reagents in generating diversity within the prebiotic chemical inventory.     

Hydrogen Bond Cooperativity and the Three‐Dimensional Structures of Water Nonamers and Decamers

Broadband rotational spectroscopy of water clusters produced in a pulsed molecular jet expansion has been used to determine the oxygen atom geometry in three isomers of the nonamer and two isomers of the decamer. The isomers for each cluster size have the same nominal geometry but differ in the arrangement of their hydrogen bond networks. The nearest neighbor O? O distances show a characteristic pattern for each hydrogen bond network isomer that is caused by three‐body effects that produce cooperative hydrogen bonding. The observed structures are the lowest energy cluster geometries identified by quantum chemistry and the experimental and theoretical O? O distances are in good agreement. The cooperativity effects revealed by the hydrogen bond O? O distance variations are shown to be consistent with a simple model for hydrogen bonding in water that takes into account the cooperative and anticooperative bonding effects of nearby water molecules.     

Detoxifying CO2 Capture Reclaimer Waste by Anaerobic Digestion

The decrease in toxicity of carbon capture reclaimer monoethanolamine (MEA) waste (MEAw) during anaerobic degradation of such waste together with easily degradable organics was investigated. Samples were collected from a bioreactor at steady state with 86 % organic chemical oxygen demand removal at room temperature, which had been running on MEAw for 2 years. The toxicity of the digester effluents were 126, 42 and 10 times lower than that of the MEAw to the tested freshwater trophic groups of Pseudokirchneriella subcapitata, Daphnia magna and embryos of Danio rerio, respectively. The toxicity of the tested taxonomic groups after anaerobic digestion was mainly attributed to the ammonia generated by the degradation of MEAw.