In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with post calculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory and new electronic and muonic basis sets.

We present the generalized signal detection theory (GSDT), where familiarity is described by a sparse binomial distribution of binary node activity rather than by normal distribution of familiarity. Items are presented in a distributed representation, where each node receives either noise only, or signal and noise. An old response (i.e., a "yes" response) is made if at least one node receives signal plus noise that is larger than the activation threshold, and item variability is determined by the distribution of activated nodes as the threshold is varied. A distinct representation leads to better performance and a lower ratio of new to old item variability, than a more distributed and less distinct representations. Here we apply the GSDT to empirical data on verbal and olfactory memory and suggest that verbal memory relies on a distinct neural item representation, whereas olfactory memory has a fuzzy neural representation leading to poorer memory and inducing a larger ratio of new to old item variability.

Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunctions are useful tools in computational quantum chemistry. Algorithms for developing these tools as well as an implementation are presented. The symmetry detection algorithm is a clustering algorithm for symmetry invariant properties, combined with logical deduction of possible symmetry elements using the geometry of sets of symmetrically equivalent atoms. An algorithm for determining the symmetry adapted linear combinations (SALCs) of atomic orbitals is also presented. The SALCs are constructed with the use of projection operators for the irreducible representations, as well as subgroups for determining splitting fields for a canonical basis. The character tables for the point groups are auto generated, and the algorithm is described. Symmetrisation of molecules use a projection into the totally symmetric space, whereas for wavefunctions projection as well and partner function determination and averaging is used. The software has been released as a stand-alone, open source library under the MIT license and integrated into both computational and molecular modelling software.Graphical abstract.

The stability of eyewitness confidence judgments over time in regard to their reported memory and accuracy of these judgments is of interest in forensic contexts because witnesses are often interviewed many times. The present study investigated the stability of the confidence judgments of memory reports of a witnessed event and of the accuracy of these judgments over three occasions, each separated by 1 week. Three age groups were studied: younger children (8–9 years), older children (10–11 years), and adults (19–31 years). A total of 93 participants viewed a short film clip and were asked to answer directed two-alternative forced-choice questions about the film clip and to confidence judge each answer. Different questions about details in the film clip were used on each of the three test occasions. Confidence as such did not exhibit stability over time on an individual basis. However, the difference between confidence and proportion correct did exhibit stability across time, in terms of both over/underconfidence and calibration. With respect to age, the adults and older children exhibited more stability than the younger children for calibration. Furthermore, some support for instability was found with respect to the difference between the average confidence level for correct and incorrect answers (slope). Unexpectedly, however, the younger children’s slope was found to be more stable than the adults. Compared to the previous research, the present study’s use of more advanced statistical methods provides a more nuanced understanding of the stability of confidence judgments in the eyewitness reports of children and adults.

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Witnesses’ event recall and the realism in their evaluation of the correctness of their recall are of great importance in forensic processes. These issues were investigated in the present study by use of calibration methodology. More specifically, we analyzed the effects of two recalls of the same event (repetition) and of probes (non-informative follow-up questions at recall) on 9–11 year-old children’s and adults’ open free recall and the degree of realism in the participants’ confidence judgments of the correctness of the recall after they had seen a short video clip. The findings were that repetition resulted in more units recalled both for children and for adults, and in that the children showed higher overconfidence compared with one recall, but not the adults. Moreover, when only the statements in the repetition conditions that were recalled twice were included in the analysis, higher confidence was found for the children (independent of an increase in the proportion correct statements of all statements) but not for the adults. Probing increased the number of units recalled for both children and adults, decreased the children’s proportion correct statements but not the adults’, decreased both children’s and adults’ confidence and increased the children’s overconfidence, but not the adults’. Finally, the combination of two recalls and probing disrupted the children’s but not the adults’ metacognitive performance.

The naturally occurring mineral ilmenite, FeTiO3, has been examined as oxygen carrier for chemical-looping combustion. NiO-based particles have been used as an additive, in order to examine if it is possible to utilize the catalytic properties of metallic Ni to facilitate decomposition of hydrocarbons into more reactive combustion intermediates such as CO and H2. Firstly, ilmenite was examined by oxidation and reduction experiments in a batch fluidized-bed reactor. These experiments indicated moderate reactivity between ilmenite and CH4, which was used as reducing gas. However, adding 5wt.% of NiO-based particles to the ilmenite improved the conversion of CH4 greatly, resulting in an increase in combustion efficiency with a factor of 3. Secondly, 83h of chemical-looping combustion experiments were conducted in a small circulating fluidized-bed reactor, using ilmenite as oxygen carrier and natural gas as fuel. A wide range of process parameters and different levels of NiO addition were examined. Occasionally, there were problems with the circulation of solids between the air reactor and fuel reactor, but most of the time the experiments worked well. The products were mostly CO2, H2O and unconverted CH4. Adding small amounts of NiO-based particles to the reactor increased the conversion of the fuel considerably. For the base case conducted at 900°, the combustion efficiency was 76% for pure ilmenite and 90% for the corresponding experiments with 1wt.% NiO-based particles added to the reactor. The properties of ilmenite were found to change considerably during operation. Used particles had lower density, were more reactive and more porous than fresh particles. These changes appear to have been physical, and no unexpected chemical phases could be identified.

Oxygen-carrier particles for chemical-looping combustion have been manufactured by freeze granulation. The particles consisted of 60 wt % Fe2O3 as active phase and 40 wt % stabilized ZrO2 as support material. Ce, Ca, or Mg was used to stabilize the ZrO2. The hardness and porosity of the particles were altered by varying the sintering temperature. The oxygen carriers were examined by redox experiments in a batch fluidized-bed reactor at 800-950 degrees C, using CH4 as fuel. The experiments showed good reactivity between the particles and CH4. NiO was used as an additive and was found to reduce the fraction of unconverted CH4 with up to 80%. The combustion efficiency was 95.9% at best and was achieved using 57 kg oxygen carrier per MW fuel. Most produced oxygen carriers appear to have been decently stable, but using Ca as stabilizer resulting in uneven results. Further, particles sintered at high temperatures had a tendency to defluidize. (C) 2010 American Institute of Chemical Engineers AIChE J, 56: 2211-2220, 2010

Oxygen-carrier particles consisting of 40 wt% NiO supported on 60 wt% Mg-stabilized ZrO2 were produced by freeze granulation and examined as oxygen carrier for chemical-looping applications. Firstly, the particles were examined by oxidation and reduction experiments in a batch fluidized-bed reactor. These experiments indicated very high reactivity with CH4 and low affinity for carbon formation. For highly oxidized particles the products were CO2 and H2O, while for reduced particles they were CO and H-2. Secondly, the particles were examined by 40 hours of operation in a small circulating fluidized-bed reactor, using natural gas as fuel. For chemical-looping combustion, there was complete conversion of fuel into products with high selectivity towards CO2 and H2O. At 950 degrees C, a combustion efficiency of 99.3% was achieved, which is only 0.1% point below the theoretical maximum, i.e. thermodynamic equilibrium. For chemical-looping reforming, the conversion of fuel was 99.9% or higher, with high selectivity towards CO and H-2. Operating at the desired process parameters, which was a fuel reactor temperature of 950 degrees C and an air ratio of 0.30, worked flawlessly. When only natural gas was used as fuel there was slight formation of solid carbon in the fuel reactor. Adding 30 vol% steam to the fuel removed the carbon formation. The particles retained their physical and chemical structure reasonably well during operation. Approximately 5% of the particles added to the reactor were lost as fines during the first hours of operation. Further, the porosity of the particles increased somewhat during operation. The density was 10% lower for used particles, compared to fresh.

Knowledge of wave behaviour is a key factor for understanding heat transfer in falling film evaporators. Here the industrially important fluid black liquor has been examined, together with water which has been used as a reference. Notable results are that there are large local fluctuations in the film thickness; for instance at a Re number of 4100 in the black liquor falling film, the thickness varies between 0.2 and 8.0 mm. For the water falling film, both correlations (Brotz and Brauer) are mostly within the 95% confidence interval of the measured average film thickness. The black liquor film tends to be thicker than the film thickness calculated with the correlations, especially for higher Re numbers.

While software for discrete event simulation (DES) has emerged into sophisticated tools for decision support in a wide range of contexts, the need to integrate DES tools with other applications is increasing. In the industrial engineering context, simulation engineers strive to use real world data, e.g., logs of machine breakdown, to make behavior of DES models imitate reality. However, the format used for describing simulation data is often specialized to the current situation. The Core Manufacturing Simulation Data (CMSD) is a collaborative effort with academia and industry to standardize the format used for simulation data, to facilitate data exchange among simulation and manufacturing applications. This paper describes the results from a pilot implementation study at Volvo Trucks, where CMSD was utilized as the data exchange format between two data systems and two DES models. The DES tools used were commercial software packages Unigraphics Plant Simulation and InControl Enterprise Dynamics. Generic and reusable interfaces for CMSD-file communication were developed for each of these tools. The CMSD interfaces were successfully connected to a model in each simulation tool describing the same manufacturing process. A stand alone application was developed to collect and analyze raw data and to create the CMSD file being used as input data for both models. The result is a system including raw data analysis, data reformatting, CMSD interfacing, and model execution. Based on the result, a generic methodology for CMSD interface development in DES tools has evolved. The most important conclusion is that CMSD data can be interpretable by both Plant Simulation and Enterprise Dynamics, and that it saves engineering development time during the model building phase.

Chemical-looping combustion (CLC) is a combustion technology with inherent separation of the greenhouse gas CO 2. The technique involves the use of a metal oxide as an oxygen carrier which transfers oxygen from combustion air to the fuel, and hence a direct contact between air and fuel is avoided. Two inter-connected fluidized beds, a fuel reactor and an air reactor, are used in the process. In the fuel reactor, the metal oxide is reduced by the reaction with the fuel and in the air reactor; the reduced metal oxide is oxidized with air. The outlet gas from the fuel reactor consists of CO 2 and H 2O, and almost pure stream of CO 2 is obtained when water is condensed. Considerable research has been conducted on CLC in the last years with respect to oxygen carrier development, reactor design, system efficiencies and prototype testing. In 2002 the process was a paper concept, albeit with some important but limited laboratory work on oxygen carrier particles. Today more than 600 materials have been tested and the technique has been successfully demonstrated in chemical-looping combustors in the size range 0.3 - 50 kW, using different types of oxygen carriers based on the metals Ni, Co, Fe, Cu and Mn. The total time of operational experience is more than a thousand hours. From these tests it can be established that almost complete conversion of the fuel can be obtained and 100% CO 2 capture is possible. Most work so far has been focused on gaseous fuels, but the direct application to solid fuels is also being studied. Moreover, the same principle of oxygen transfer is used in chemical-looping reforming (CLR), which involves technologies to produce hydrogen with inherent CO 2 capture. This paper presents an overview of the research performed on CLC and CLR highlights the current status of the technology.

The reduction and oxidation behaviour of oxygen carrier particles of NiO and NiAl2O4 has been investigated in a fluidized bed reactor as well as a thermogravimetric analyzer (TGA). The particles showed high reactivity and gas yield to CO2 with methane in the temperature interval 750-950 degrees C. In the fluidized bed the yield to CO2 was between 90 and 99% using bed masses corresponding to 16-57 kg/MWfuel. Complementary experiments in a TGA at 750 and 950 degrees C showed a clear reaction of the NiAl2O4 with CH4 at the higher temperature. There was methane released from the reactor at high degrees of solid oxidation, which is likely associated with the lack of Ni-sites on the particles which can reform the methane. There was some carbon formation during the reduction, although the amount was minor when the gas yield to carbon dioxide and degree of oxidation of the solid was high. A simple reactor model using kinetic data from a previous study predicted the gas yield during the reduction in the fluidized bed experiments with reasonable accuracy. The oxygen carrier system investigated in this work shows high promise for use in a real CLC system, provided that the particle manufacturing process can be scaled up with reasonable cost.

This paper describes an effort of testing the Core Manufacturing Simulation Data (CMSD) information model as a neutral data interface for a discrete event simulation model developed using Enterprise Dynamics. The implementation is based upon a model of a paint shop at a Volvo Car Corporation plant in Sweden. The model is built for a Swedish research project (FACTS), which focuses on the work procedure of developing new and modified production systems. FACTS has found standardized simulation data structures to be of high interest to achieve efficient data collection in conceptual stages of production development programs. For the CMSD-development team, implementations serve as an approach to validate the structures in CMSD and to gather requirements for future enhancements. CMSD was originally developed to support job shops, but the results of this implementation indicate a good possibility to extend CMSD to also support flow shops.

Chemical-looping technologies have obtained widespread recognition as power or hydrogen production units with inherent carbon capture in a future scenario where CO2 capture and storage (CCS) is reality. In this paper three different techniques are described; chemical-looping combustion and two categories of chemical-looping reforming. The three techniques are all based on oxygen carriers that are circulating between an air- and a fuel reactor, providing the fuel with undiluted oxygen. Two different oxygen carriers; NiO/NiAl2O4 (40/60wt/wt) and NiO/MgAl2O4 (60/40wt/wt) are compared. Both continuous and pulse experiments were performed in a batch laboratory fluidized bed working at 950°C using methane as fuel. It was found that pulse experiments offer advantages in comparison to continuous experiments, particularly when evaluating suitable particles for autothermal chemical-looping reforming. Firstly, smaller conversion ranges can be investigated in more detail, and secondly, the onset and extent of carbon formation can be determined more accurately. Of the two oxygen carriers, NiO/MgAl2O4 offers several advantages at elevated temperatures, i.e. higher methane conversion, higher selectivity to reforming and lesser tendency for carbon formation.

Chemical-looping combustion (CLC) is a method for the combustion of fuel gas with inherent separation of carbon dioxide. This technique involves the use of two interconnected reactors, an air reactor and a fuel reactor. The oxygen demanded in the fuel combustion is supplied by a solid oxygen carrier, which circulates between both reactors. Fuel gas and air are never mixed and pure CO2 can be obtained from the flue gas exit. This paper presents the results from the use of an iron-based oxygen-carrier in a continuously operating laboratory CLC unit, consisting of two interconnected fluidized beds. Natural gas or syngas was used as fuel, and the thermal power was between 100 and 300W. Tests were performed at four temperatures: 1073, 1123, 1173 and 1223K. The prototype was successfully operated for all tests and stable conditions were maintained during the combustion. The same particles were used during 60h of hot fluidization conditions, whereof 40h with combustion. The combustion efficiency of syngas was high, about 99% for all experimental conditions. However, in the combustion tests with natural gas, there was unconverted methane in the exit flue gases. Higher temperature and lower fuel flows increase the combustion efficiency, which ranged between 70% and 94% at 1123K. No signs of agglomeration or mass loss were detected, and the crushing strength of the oxygen carrier particles did not change significantly. Complementary experiments in a batch fluidized bed were made to compare the reactivity of the oxygen carrier particles before and after the 40h of operation, but the reactivity of the particles was not affected significantly.

The present study investigated differences in judgments of one's own and others' knowledge (the own-other difference). Consistent with the below-average effect (e.g., Kruger, 1999), our main results showed that the participants gave lower knowledge ratings of their own extent of knowledge than of another person's extent of knowledge (Experiment 1). Furthermore, lower and more realistic judgments were found when the participants judged their own as compared with when judging another person's overall accuracy (frequency judgments) of answering knowledge questions correctly (Experiment 1 and 2). On the basis of these results it is argued that judgmental anchoring may be important also in the context of indirect comparisons, and that previous conclusions of cross-cultural psychology regarding the above-average effect may be oversimplified.

Chemical-looping combustion is a combustion technology with inherent separation of the greenhouse gas CO2. The technique involves the use of a metal oxide as an oxygen carrier that transfers oxygen from the combustion air to the fuel. Oxygen-carrier particles composed of 40% NiO and 60% NiAl2O4 were tested in a 10 kW prototype of chemical-looping combustion. Characterization of these used particles with respect to composition and structure as well as reactivity in a laboratory fluidized-bed reactor was performed. The particles showed an increase in mechanical strength, no sign of deactivation, and no change in chemical composition after 100 h of chemical-looping combustion.

Chemical-looping combustion is a new technology that could contribute to reconcile the contradictory requirements of increased energy demand and less greenhouse gases in the atmosphere. This technique involves combustion of fossil fuels by means of an oxygen carrier which is circulated between air and fuel reactors. The oxygen carriers investigated in this paper are manganese oxides on pure zirconia and zirconia stabilized by either CaO, MgO or CeO2. The effect of the sintering temperature on strength, chemical composition and reactivity of the particles was investigated. Reactivity was investigated on particles of 125–180 μm in a laboratory fluidized bed-reactor of quartz. Reduction was performed in 50% CH4/50% H2O while the oxidation was carried out in 5% O2 in nitrogen. For all four types of particles, the reactivity was inversely proportional to the sintering temperature and the strength of the particles. The oxygen carrier that seemed least affected by the continuous redox reactions and at the same time showed high reactivity was Mn3O4 with Mg-ZrO2.