scholarly journals UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations

2016 ◽  
Vol 9 (2) ◽  
pp. 899-914 ◽  
Author(s):  
David Topping ◽  
Mark Barley ◽  
Michael K. Bane ◽  
Nicholas Higham ◽  
Bernard Aumont ◽  
...  
Keyword(s):  
Open Source ◽  
Atmospheric Aerosol ◽  
Organic Liquid ◽  
Cloud Condensation Nuclei ◽  
Single Point ◽  
Relevant Information ◽  
Pure Component ◽  
Hygroscopic Growth ◽  
Liquid Systems ◽  
The University

Abstract. In this paper we describe the development and application of a new web-based facility, UManSysProp (http://umansysprop.seaes.manchester.ac.uk), for automating predictions of molecular and atmospheric aerosol properties. Current facilities include pure component vapour pressures, critical properties, and sub-cooled densities of organic molecules; activity coefficient predictions for mixed inorganic–organic liquid systems; hygroscopic growth factors and CCN (cloud condensation nuclei) activation potential of mixed inorganic–organic aerosol particles; and absorptive partitioning calculations with/without a treatment of non-ideality. The aim of this new facility is to provide a single point of reference for all properties relevant to atmospheric aerosol that have been checked for applicability to atmospheric compounds where possible. The group contribution approach allows users to upload molecular information in the form of SMILES (Simplified Molecular Input Line Entry System) strings and UManSysProp will automatically extract the relevant information for calculations. Built using open-source chemical informatics, and hosted at the University of Manchester, the facilities are provided via a browser and device-friendly web interface, or can be accessed using the user's own code via a JSON API (application program interface). We also provide the source code for all predictive techniques provided on the site, covered by the GNU GPL (General Public License) license to encourage development of a user community. We have released this via a Github repository (doi:10.5281/zenodo.45143). In this paper we demonstrate its use with specific examples that can be simulated using the web-browser interface.

scholarly journals UManSysProp: an online facility for molecular property prediction and atmospheric aerosol calculations

2015 ◽  
Vol 8 (11) ◽  
pp. 9669-9706 ◽  
Author(s):  
D. Topping ◽  
M. H. Barley ◽  
M. Bane ◽  
N. Higham ◽  
B. Aumont ◽  
...  
Keyword(s):  
Atmospheric Aerosol ◽  
Organic Liquid ◽  
Single Point ◽  
Relevant Information ◽  
Pure Component ◽  
Hygroscopic Growth ◽  
Web Based ◽  
Liquid Systems ◽  
The University ◽  
University Of Manchester

Abstract. In this paper we describe the development and application of a new web based facility, UManSysProp (http://umansysprop.seaes.manchester.ac.uk), for automating predictions of molecular and atmospheric aerosol properties. Current facilities include: pure component vapour pressures, critical properties and sub-cooled densities of organic molecules; activity coefficient predictions for mixed inorganic–organic liquid systems; hygroscopic growth factors and CCN activation potential of mixed inorganic/organic aerosol particles; absorptive partitioning calculations with/without a treatment of non-ideality. The aim of this new facility is to provide a single point of reference for all properties relevant to atmospheric aerosol that have been checked for applicability to atmospheric compounds where possible. The group contribution approach allows users to upload molecular information in the form of SMILES strings and UManSysProp will automatically extract the relevant information for calculations. Built using open source chemical informatics, and hosted at the University of Manchester, the facilities are provided via a browser and device-friendly web-interface, or can be accessed using the user's own code via a JSON API. In this paper we demonstrate its use with specific examples that can be simulated using the web-browser interface.

scholarly journals Calibration of LACIS as a CCN detector and its use in measuring activation and hygroscopic growth of atmospheric aerosol particles

2006 ◽  
Vol 6 (12) ◽  
pp. 4519-4527 ◽  
Author(s):  
H. Wex ◽  
A. Kiselev ◽  
M. Ziese ◽  
F. Stratmann
Keyword(s):  
Sodium Chloride ◽  
Wall Temperature ◽  
Atmospheric Aerosol ◽  
Volume Fraction ◽  
Cloud Condensation Nuclei ◽  
Aerosol Particles ◽  
Urban Aerosol ◽  
Hygroscopic Growth ◽  
Atmospheric Aerosol Particles ◽  
Droplet Activation

Abstract. A calibration for LACIS (Leipzig Aerosol Cloud Interaction Simulator) for its use as a CCN (cloud condensation nuclei) detector has been developed. For this purpose, sodium chloride and ammonium sulfate particles of known sizes were generated and their grown sizes were detected at the LACIS outlet. From these signals, the effective critical super-saturation was derived as a function of the LACIS wall temperature. With this, LACIS is calibrated for its use as a CCN detector. The applicability of LACIS for measurements of the droplet activation, and also of the hygroscopic growth of atmospheric aerosol particles was tested. The activation of the urban aerosol particles used in the measurements was found to occur at a critical super-saturation of 0.46% for particles with a dry diameter of 75 nm, and at 0.42% for 85 nm, respectively. Hygroscopic growth was measured for atmospheric aerosol particles with dry diameters of 150, 300 and 350 nm at relative humidities of 98 and 99%, and it was found that the larger dry particles contained a larger soluble volume fraction of about 0.85, compared to about 0.6 for the 150 nm particles.

scholarly journals The UCSF Mouse Inventory Database Application, an Open Source Web App for Sharing Mutant Mice Within a Research Community

2020 ◽  
Vol 10 (5) ◽  
pp. 1503-1510
Author(s):  
Estelle Wall ◽  
Jonathan Scoles ◽  
Adriane Joo ◽  
Ophir Klein ◽  
Carlo Quinonez ◽  
...  
Keyword(s):  
Open Source ◽  
Genetically Modified ◽  
Inbred Strains ◽  
Relevant Information ◽  
Research Community ◽  
Database Application ◽  
External Sources ◽  
Web App ◽  
Genetically Modified Mice ◽  
The University

The UCSF Mouse Inventory Database Application is an open-source Web App that provides information about the mutant alleles, transgenes, and inbred strains maintained by investigators at the university and facilitates sharing of these resources within the university community. The Application is designed to promote collaboration, decrease the costs associated with obtaining genetically-modified mice, and increase access to mouse lines that are difficult to obtain. An inventory of the genetically-modified mice on campus and the investigators who maintain them is compiled from records of purchases from external sources, transfers from researchers within and outside the university, and from data provided by users. These data are verified and augmented with relevant information harvested from public databases, and stored in a succinct, searchable database secured on the university network. Here we describe this resource and provide information about how to implement and maintain such a mouse inventory database application at other institutions.

scholarly journals Calibration of LACIS as a CCN detector and its use in measuring activation and hygroscopic growth of atmospheric aerosol particles

2006 ◽  
Vol 6 (4) ◽  
pp. 5877-5904
Author(s):  
H. Wex ◽  
A. Kiselev ◽  
M. Ziese ◽  
F. Stratmann
Keyword(s):  
Sodium Chloride ◽  
Wall Temperature ◽  
Atmospheric Aerosol ◽  
Volume Fraction ◽  
Cloud Condensation Nuclei ◽  
Aerosol Particles ◽  
Urban Aerosol ◽  
Hygroscopic Growth ◽  
Atmospheric Aerosol Particles ◽  
Droplet Activation

Abstract. A calibration for LACIS (Leipzig Aerosol Cloud Interaction Simulator) for its use as a CCN (cloud condensation nuclei) detector has been developed. For this purpose, sodium chloride and ammonium sulfate particles of known sizes were generated and their grown sizes were detected at the LACIS outlet. From these signals, the effective critical super-saturation was derived as a function of the LACIS wall temperature. With this, LACIS is calibrated for its use as a CCN detector. The applicability of LACIS for measurements of the droplet activation, and also of the hygroscopic growth of atmospheric aerosol particles was tested. The activation of the urban aerosol particles used in the measurements was found to occur at a critical super-saturation of 0.46% for particles with a dry diameter of 75 nm, and at 0.42% for 85 nm, respectively. Hygroscopic growth was measured for atmospheric aerosol particles with dry diameters of 150, 300 and 350 nm at relative humidities of 98 and 99%, and it was found that the larger dry particles contained a larger soluble volume fraction of about 0.85, compared to about 0.6 for the 150 nm particles.

scholarly journals Sustainability and Stakeholder Awareness: A Case Study of a Scottish University

2021 ◽  
Vol 13 (8) ◽  
pp. 4186
Author(s):  
Abdulhakeem Raji ◽  
Abeer Hassan
Keyword(s):  
Signaling Theory ◽  
Relevant Information ◽  
Voluntary Exercise ◽  
Communication Tool ◽  
Individual Interviews ◽  
Study Approach ◽  
Research Findings ◽  
Definition Of ◽  
The University

This paper adopted a case study approach to investigate the sustainability practices of a Scottish university in order to understand if sustainability forms part of its central policy agenda. As such, the paper focuses on the levels of awareness and disclosure of their sustainable practices, measuring the impacts and effectiveness of those initiatives. This paper introduces signaling theory to explore the idea that appropriate communication via integrated thinking can close the gap between the organization and its stakeholders. We believe that the provision of this relevant information will lead to better communication between the organization and its stakeholders, supporting a signaling theory interpretation. Therefore, we are suggesting that integrated thinking is an internal process that organizations can follow to increase the level of disclosure as a communication tool with stakeholders. From the literature reviewed, four themes were identified (definition of university sustainability, sustainability awareness, disclosure framework within universities, and level of accountability). The research adopted a pragmatic view and conducted individual interviews with participants belonging to three stakeholder groups (members of the university’s senior management, the governing council, and the student union executive). Although this study focused on just one Scottish university, it should still provide some insight for the better understanding of the underpinning issues surrounding the sustainability accountability practices of Scottish universities in general. The research findings indicated that the university prioritized only two sustainability dimensions—economic and environmental—and that the university still perceived sustainability as a voluntary exercise. Additionally, it is evident that the university had no framework in place for measuring its sustainability delivery—and therefore had no established medium of communicating these activities to its stakeholders. Moreover, research findings showed that the social and educational context of sustainability was lacking at the university. The university has done little or nothing to educate its stakeholders on sustainability.

scholarly journals Digitizing the Non-Digital: Creating a Global Context for Events, Artifacts, Ideas, and Information

2006 ◽  
Vol 25 (2) ◽  
pp. 95 ◽  
Author(s):  
Deborah L. MacPherson
Keyword(s):  
Open Source ◽  
Spatial Databases ◽  
Digital Rights Management ◽  
Relevant Information ◽  
Demonstration Project ◽  
Specific Data ◽  
Global Context ◽  
Digital Rights ◽  
Knowledge Domains ◽  
Rights Management

This paper discusses some of the problems associated with search and digital-rights management in the emerging age of interconnectivity. An open-source system called Context Driven Topologies (CDT) is proposed to create one global context of geography, knowledge domains, and Internet addresses, using centralized spatial databases, geometry, and maps. The same concept can be described by different words, the same image can be interpreted a thousand ways by every viewer, but mathematics is a set of rules to ensure that certain relationships or sequences will be precisely regenerated. Therefore, unlike most of today’s digital records, CDTs are based on mathematics first, images second, words last. The aim is to permanently link the highest quality events, artifacts, ideas, and information into one record documenting the quickest paths to the most relevant information for specific data, users, and tasks. A model demonstration project using CDT to organize, search, and place information in new contexts while protecting the authors’ intent is also introduced.

scholarly journals On aerosol hygroscopicity, cloud condensation nuclei (CCN) spectra and critical supersaturation measured at two remote islands of Korea between 2006 and 2009

2011 ◽  
Vol 11 (24) ◽  
pp. 12627-12645 ◽  
Author(s):  
J. H. Kim ◽  
S. S. Yum ◽  
S. Shim ◽  
S.-C. Yoon ◽  
J. G. Hudson ◽  
...  
Keyword(s):  
Korean Peninsula ◽  
Total Concentration ◽  
Cloud Condensation Nuclei ◽  
Geometric Mean ◽  
Aerosol Size Distribution ◽  
Monitoring Site ◽  
Hygroscopic Growth ◽  
Condensation Nuclei ◽  
Critical Supersaturation ◽  
Better Than

Abstract. Aerosol size distribution, total concentration (i.e. condensation nuclei (CN) concentration, NCN), cloud condensation nuclei (CCN) concentration (NCCN), hygroscopicity at ~90% relative humidity (RH) were measured at a background monitoring site at Gosan, Jeju Island, south of the Korean Peninsula in August 2006, April to May 2007 and August to October 2008. Similar measurements took place in August 2009 at another background site (Baengnyeongdo Comprehensive Monitoring Observatory, BCMO) on the island of Baengnyeongdo, off the west coast of the Korean Peninsula. Both islands were found to be influenced by continental sources regardless of season and year. Average values for all of the measured NCCN at 0.2, 0.6 and 1.0% supersaturations (S), NCN, and geometric mean diameter (Dg) from both islands were in the range of 1043–3051 cm−3, 2076–4360 cm−3, 2713–4694 cm−3, 3890–5117 cm−3 and 81–98 nm, respectively. Although the differences in Dg and NCN were small between Gosan and BCMO, NCCN at various S was much higher at the latter, which is closer to China. Most of the aerosols were internally mixed and no notable differences in hygroscopicity were found between the days of strong pollution influence and the non-pollution days for both islands. During the 2008 and 2009 campaigns, critical supersaturation for CCN nucleation (Sc) for selected particle sizes was measured. Particles of 100 nm diameters had mean Sc of 0.19 ± 0.02% during 2008 and those of 81 and 110 nm diameters had mean Sc of 0.26 ± 0.07% and 0.17 ± 0.04%, respectively, during 2009. The values of the hygroscopicity parameter (κ), estimated from measured Sc, were mostly higher than the κ values obtained from the measured hygroscopic growth at ~90% RH. For the 2008 campaign, NCCN at 0.2, 0.6 and 1.0% S were predicted based on measured dry particle size distributions and various ways of representing particle hygroscopicity. The best closure was obtained when temporally varying and size-resolved hygroscopicity information from the HTDMA was used, for which the average relative deviations from the measured values were 28 ± 20% for 0.2% S (mostly under-prediction), 25 ± 52% for 0.6% (balanced between over- and under-prediction) and 19 ± 15% for 1.0% S (balanced). Prescribing a constant hygroscopicity parameter suggested in the literature (κ = 0.3) for all sizes and times resulted in average relative deviations of 28–41% where over-prediction was dominant. When constant hygroscopicity was assumed, the relative deviation tended to increase with decreasing NCCN, which was accompanied by an increase of the sub-100 nm fraction. These results suggest that hygroscopicity information for particles of diameters smaller than 100 nm is crucial for more accurate predictions of NCCN. For confirmation when κ = 0.17, the average κ for sub-100 nm particles in this study, was applied for sub-100 nm and κ = 0.3 for all other sizes, the CCN closure became significantly better than that with κ = 0.3 for all sizes.

scholarly journals Ageing and hygroscopicity variation of black carbon particles in Beijing measured by a quasi-atmospheric aerosol evolution study (QUALITY) chamber

2017 ◽  
Vol 17 (17) ◽  
pp. 10333-10348 ◽  
Author(s):  
Jianfei Peng ◽  
Min Hu ◽  
Song Guo ◽  
Zhuofei Du ◽  
Dongjie Shang ◽  
...  
Keyword(s):  
Black Carbon ◽  
Atmospheric Aerosol ◽  
Ambient Air ◽  
Reaction Chamber ◽  
Flow Chamber ◽  
Study Quality ◽  
Hygroscopic Growth ◽  
Coating Materials ◽  
Average Growth ◽  
Evolution Study

Abstract. Measurements of ageing and hygroscopicity variation of black carbon (BC) particles in Beijing were conducted using a 1.2 m3 quasi-atmospheric aerosol evolution study (QUALITY) chamber, which consisted of a bottom flow chamber through which ambient air was pulled continuously and an upper reaction chamber where ageing of BC particles occurred. Within the reaction chamber, transmission of the solar ultraviolet irradiation was approximately 50–60 %, wall loss of primary gaseous pollutants was negligible, and BC exhibited a half-lifetime of about 3–7 h. Typically, equilibrium for the primary gases, temperature and relative humidity between the reaction chamber and ambient air was established within 1 h. Rapid growth of BC particles occurred, with an average total growth of 77 ± 33 nm and average growth rate of 26 ± 11 nm h−1. Secondary organic aerosols (SOA) accounted for more than 90 % of the coating mass. The O ∕ C ratio of SOA was 0.5, lower than the ambient level. The hygroscopic growth factor of BC particles decreased slightly with an initial thin coating layer because of BC reconstruction, but subsequently increased to 1.06–1.08 upon further ageing. The κ (kappa) values for BC particles and coating materials were calculated as 0.035 and 0.040 at the subsaturation and supersaturation conditions, respectively, indicating low hygroscopicity of coated SOA on BC particles. Hence, our results indicate that initial photochemical ageing of BC particles leads to considerable modifications to morphology and optical properties but does not appreciably alter the particle hygroscopicity in Beijing.

scholarly journals Development of an ERP System Design Course to Improve Students' Learning Outcomes

2021 ◽  
Vol 16 (12) ◽  
pp. 276
Author(s):  
Basma Alharbi
Keyword(s):  
Life Cycle ◽  
System Design ◽  
Open Source ◽  
Learning Outcomes ◽  
Course Design ◽  
Positive Impact ◽  
Erp System ◽  
Improved Learning ◽  
The University ◽  
System Selection

This paper describes the design and evaluation of an ERP system design course, which utilizes experiential learning theory along with open ERP sys-tem to provide the students with a holistic and cost-free learning environ-ment. The objective of the course is to familiarize students with the ERP se-lection and implementation life-cycle. When designing the pedagogical framework, the goal was to help students, especially those with little to no working experience to acquire the necessary knowledge, and develop the practical technical experience. Additionally, it was necessary to help students appreciate the depth and issues involved in the ERP system selection and implementation life-cycle. Lectures, case discussions, system demos with interactive labs, and group projects were used all together to enable in depth learning of the proposed topics. We focus on open source ERP system to provide the students with the required hands-on experience, and also to demonstrate that such approach can be utilized even by low resource universities. This paper includes details of the proposed framework. The proposed framework was taught and evaluated in a 1-semester graduate level course at the university of Jeddah, in Jeddah, Saudi Arabia. The course design was in-directly assessed using a survey, and the results revealed the positive impact that the proposed framework had on students’ learning outcomes. The results of the assessment support that experiential based learning using open source ERP systems can lead to improved learning outcome.

scholarly journals Particle hygroscopicity and its link to chemical composition in the urban atmosphere of Beijing, China during summertime

2015 ◽  
Vol 15 (8) ◽  
pp. 11495-11524 ◽  
Author(s):  
Z. J. Wu ◽  
J. Zheng ◽  
D. J. Shang ◽  
Z. F. Du ◽  
Y. S. Wu ◽  
...  
Keyword(s):  
Chemical Composition ◽  
Mass Concentration ◽  
Cloud Condensation Nuclei ◽  
Empirical Relationship ◽  
Urban Atmosphere ◽  
High Time Resolution ◽  
Hygroscopic Growth ◽  
Hygroscopic Properties ◽  
Beijing China ◽  
Measurement Period

Abstract. Simultaneous measurements of particle number size distribution, particle hygroscopic properties, and size-resolved chemical composition were made during the summer of 2014 in Beijing, China. During the measurement period, the median hygroscopicity parameters (κ) of 50, 100, 150, 200, and 250 nm particles are respectively 0.15, 0.19, 0.22, 0.27, and 0.29, showing an increasing trend with increasing particle size. When PM2.5 mass concentration is greater than 50 μg m−3, the fractions of the hydrophilic mode for 150, 250, 350 nm particles increased towards 1 as PM2.5 mass concentration increased. This indicates that aged particles dominated during severe pollution periods in the atmosphere of Beijing. Particle hygroscopic growth can be well predicted using high time-resolution size-resolved chemical composition derived from AMS measurement on a basis of ZSR mixing rule. An empirical relationship between κ of organic fraction (κorg) and oxygen to carbon ratio (O : C) (κorg= 0.08·O : C+0.02) is obtained. During new particle formation event associating with strongly active photochemistry, the hygroscopic growth factor or κ of newly formed particles is greater than for particle with the same sizes during non-NPF periods. A quick transformation from external mixture to internal mixture for pre-existing particles (for example 250 nm particle) was observed. Such transformations can modify the state of mixture of pre-exiting particles and thus modify properties such as the light absorption coefficient and cloud condensation nuclei activation.

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