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The Thermal Agitated Phase Transitions on the Ti32 Nanocluster: a Molecular Dynamics Simulation Study
Get PDFMolecular dynamics simulations were performed to investigate the stability with respect to increasing the simulated temperature from 300 to 2400 K of an isolated cluster composed of 32 titanium atoms. The interatomic interactions were modelled using Gupta potentials as implemented within the classical molecular dynamics simulation software DL_POLY. The radial distribution functions (RDF), diffusion coefficient, and density profiles were examined to study the structural changes as a function of temperature. It was found that the Ti32 nanocluster exhibits temperature structural transition. The icosahedron and pentagonal bi-pyramid structures were found to be the most dominant building block fragments. Deformation of the nanocluster was also measured by diffusion coefficient, and it was found that the Ti32 are mobile above the bulk melting point. The phase transitions from solid to liquid have been identified by a simple jump in the total energy curve, with the predicted melting temperature near the bulk melting point (1941.15 K). As expected, the RDF’s and density profile peaks decrease with increasing temperature
Molecular docking, dynamics, and quantum chemical study of vanillylacetone and beta-hydroxy ketone derivatives against Mpro of SARS-CoV-2
Get PDFThis study is carried out to find novel active drug candidates which can effectively bind to key residues of main protease (Mpro) of SARSCoV-2. We performed molecular docking of fifty-seven (57) ligands from two classes: vanillylacetone and its derivatives and beta-hydroxy ketone derivatives against Mpro of SARS-CoV-2. We also docked three antiviral drugs as reference/benchmark drugs including remdesivir (RDV), chloroquine (CQ), and hydroxychloroquine (HCQ) against Mpro for comparison of inhibition tendencies of selected ligands. Binding energies of our reference drugs are as: CQ = −5.1 kcal mol−1 (with predicted inhibition constant (Ki pred) = 177 µmol), HCQ = −5.7 kcal mol−1 (Ki pred = 64.07 µmol) and RDV −6.3 kcal mol−1 (Ki pred = 13.95 µmol). We got remarkable results for our docked ligands as 79% of total ligands indicated binding energies better than CQ, 39 % better than both HCQ and CQ, and 19 % better than all reference drugs. More interestingly interaction analysis of eight best-docked ligands showed that they interacted with desired key residues of Mpro. We further selected the four best-docked ligands L1 = −6.6 kcal mol−1 (Ki pred =13.95 µmol), L6 = −7.0 kcal mol−1 (Ki pred = 7.08 µmol), L34 = −6.0 kcal mol−1 (Ki pred = 38.54 µmol), and L50 = −6.6 kcal mol−1 (Ki pred =13.95 µmol) for further analysis by quantum chemical study, molecular dynamic (MD) simulations and ADMET analysis. We have also carried out MD-simulations of six more docked ligand L2, L14, L20, L36, L46 and L48 some of which were showing weak binding affinities and some average binding affinities to check their simulation behavior. Their RMSD, RMSF and binding free energy results were also quite satisfying. We believe the current investigation will evoke the scientific community and highlights the potential of selected compounds for potential use as antiviral compounds against Mpro of SARS-CoV-2. 
Thermally regulated green living wall
Get PDFGreen living walls can improve the aesthetic quality of a building and moderate the temperature within it. The purpose of this paper is to examine whether the green wall has any effect on the interior temperature of the building in the hot and cold months of the year. Temperatures on an outside wall as well as on research and control areas were monitored to capture temperature data for a one-year period that encompassed all seasons: sunny, cold and wet. The findings of this research contribute to the knowledge of the effects provided by green living walls in terms of cooling and heating, the influence on the proximity microclimatic conditions, and overall energy transfer. Heat flux of 20–100 W/m2 was found indicating an insulating effect that brings about cooling in the interior of the building. During summer months a cooling effect of 2–4 °C was observed, while the opposite effect was observed during winter in that the temperatures did not drop by much but provide a insulating effect of 2–3 °C higher than it was for the control area. Altogether, green living walls could be implemented to reduce and insulating interior living conditions and therefore reduce building energy demands.  
Extraction of toxic metal ions by resorcin[4]arene Schiff base derivatives
Get PDFThe present work reports the synthesis of eight new resorcin[4]arene Schiff base derivatives (2a–h) by reacting 2,6-dihydroxyacetophenone with different aliphatic aldehydes, followed by condensation with n-butylamine to give the final products in quantitative yields. All the synthesized Schiff base derivatives were characterized by spectroscopic techniques, such as 1H-NMR, 13C-NMR, IR, mass spectrometry and elemental analysis. Application of these Schiff base derivatives is shown in the extraction of some toxic cations, namely Ni2+,Mn2+, Hg2+, Co2+, and anion, namely Cr2O7 2–. The results showed higher extraction efficiency for Hg2+ compared to the other cations tested under identical experimental conditions. Furthermore, the extraction of the dichromate anion was higher with 2d under highly acidic conditions
The effects of rape on the young girls in Ikorodu, Lagos State, Nigeria
No full textRape is a harmful and monstrous act, which has become prevalent in the Nigerian society. There has been an outcry against young girls’ rape in Nigeria, which has attracted the attention of, not only the government and non-governmental organizations in Nigeria, but rate of rape in Ikorodu was increasing as a result of violent criminal gang called ‘Badoo’ cult gang and other criminal groups’ activities. Hence, the study aims to examine the characteristics, the causes and the effects of rape on the young girls in Ikorodu, Lagos State. Using explorative research design, which relied on in-depth interviews and other secondary sources, the study reached the respondents through multi-sampling techniques such as purposive and simple random sampling. The paper is anchored on social disorganization theory as its theoretical underpinning. The findings revealed that the causes of rape are many which include cultism, ritual purposes, drug addiction and alcoholism, disease sharing, revenge purposes, indecent dressing, pride, poverty/unemployment and disappointment in relationships. Among the measures recommended by the paper is that there should be adequate security street light, police patrol and proper counseling by the parents as it concerns girl child. 
Records Management Practices in Uganda's Public Pension Office
Get PDFThe purpose of this study was to assess the records management practices in Uganda's public pension office. The study's objectives were: to find out the categories of records managed in Uganda's public pension office; to examine the records management practices in Uganda's public pension office; to find out the challenges faced in the management of records in Uganda's public pension office, and to propose strategies to improve the management of records in Uganda's public pension office. The study adopted a mixed methods research design. It was conducted at the Ministry of Public Service, specifically in the Compensation Department and Department of Records and Information Management. The study population was composed of thirty (30) staff working in the two departments, who were all adopted as the sample size, given the small population. Data were collected through semi-structured interviews, self-administered questionnaires and a document review. The findings revealed that personnel records were mostly kept and that the records management practices followed were guided by the Basic Registry Procedures Manual, a manual specifically developed for registries at the Ministry of Public Service. Despite having a records manual in place, some staff had poor attitudes towards records management due to poor remuneration while others had no/limited training in records management. Other challenges faced included inadequate equipment, non-streamlined records management practices and a lack of a Centre for benchmarking its practices as stipulated by the National Records and Information Management Policy framework. It is expected that the findings revealed by this study will inform policymakers, the government of Uganda and the Ministry of Public Service on the key issues to solve in a bid to strengthen records management in the public pension office to enhance the process of pension processing which is usually delayed by the lack of records
Customer satisfaction in records management at Botswana Examinations Council
Get PDFThis paper is extracted from a master’s dissertation titled, “An evaluation of customer satisfaction at Botswana Examinations Council Records Management Unit.” The purpose of this study was to investigate customer satisfaction at Botswana Examinations Council Records Management Unit (BEC RMU) using the SERVQUAL conceptual model. The study convergent mixed methods research approach with survey, interview, participant observation and document review as data collection tools. The findings of this study revealed that: the BEC RMU has adequate facilities, equipment and human resources that enable it to serve customers; there is no disaster management plan in the RMU; the RMU rarely conducts user needs assessment surveys and its officers use face-to-face communication, telephone, and emails to communicate with customers. The study recommends training for RMU officers in good customer service, management support, introduction of ERMS, workshops to sensitise RMU officers on customer service standards or any other related document, development of a disaster management plan, customer service programme and user needs assessment. The study further recommends orientation and induction of action officers
Awareness and use of online health information sites in the COVID-19 pandemic: a survey of postgraduate students in a Nigerian Theological Seminary
No full textThe Internet has drastically improved access to health information for personal health care management causing a shift from traditional health information sources to online sources. Moreso the COVID-19 pandemic made many people adopt the use of online sources for health information and management. This study investigated the awareness and use of online health information sites (OHIS) by postgraduate students in the Nigerian Baptist Theological Seminary, Ogbomoso, Nigeria. A survey research design was adopted. Total enumeration was used because of the small population of respondents. Findings revealed that the students had several health information needs, but there was a low level of awareness of OHIS, as well as the use of OHIS amongst them. A high percentage did not use OHIS due to some reasons. Health information needs, awareness of OHIS, perceived usefulness of information from OHIS, perceived ease of using OHIS, and trust in OHIS are factors that influenced the use of OHIS by the students. A high percentage intended to continue using OHIS, while the non-user had the intention of using the sites in the future. The study concluded that there was a low level of awareness and use of OHIS by postgraduate students in the Nigerian Baptist Theological Seminary, Ogbomoso. In addition, health information needs, awareness of OHIS, perceived usefulness of information from OHIS, perceived ease of using OHIS, and trust in OHIS are factors that influenced the use of OHIS by the students. These factors should be leveraged to promote the use and continuous use of OHIS
Organisational culture as a variable influencing the productivity of librarians in universites in South West, Nigeria
No full textThis study investigated organizational culture a variable influencing the productivity of librarians’ in university libraries in South West Nigeria. The expo-facto research design was adopted for the study. The population of the study was 504 librarians in universities in South West Nigeria from 37 federal, state and private universities in the South West Nigeria. The sample for the study is 504 librarians, the entire population of the study was used, no sampling was done. Three research questions were raised and answered with two formulated hypotheses, which were also tested. The research instrument for data collection was the questionnaire. Data were collected, collated and analysed. Frequency, percentages, mean, and standard deviation were used to answer the research questions. Pearson Product-Moment Correlation coefficient (PPMC) and Multiple Regressions, with the aid of Statistical Package for Social Sciences (SPSS) version 20 were used to test the hypotheses at 0.05 level of significance. The finding revealed that the major organisational culture practised in the universities in South West Nigeria is result-oriented and the major concern is getting the job done to achieve goals. The extent of organisational culture practised among librarians in South West Nigeria is high. There was no significant relationship between organisational culture and productivity of librarians. The study concluded that organisational culture was not an influencing factor of librarians’ productivity in South West Nigeria. The study’s contributions to knowledge established that the independent variables studied were mentoring and organisational culture which were not significant for the productivity of librarians in South West Nigeria. The researcher recommended that, since there was a high level of organizational culture practised among librarians in universities in South West Nigeria, the factors responsible for their low productivity should be investigated
Information resources and services provision for effective service delivery in federal university libraries in North East, Nigeria
No full textThis study was carried out to investigate the information resources and services provision for effective service delivery in federal university libraries in North East, Nigeria. Three research questions guided the study including information resources and services provision available, level of relevant of information resources and services, adequacy of information resources and services provision in federal university libraries in North East, Nigeria. Descriptive survey research design was used for the study. The population of the study was 210, comprising of 150 Librarians and 60 paraprofessional staff from the six federal university libraries in North East, Nigeria. Questionnaire and observation checklist were used as an instruments for data collection. Two Hundred Ten (210) copies of questionnaire were administered and 177 copies were retrieved. The data gathered were analyzed quantitatively using descriptive statistics of Mean (̅) and Standard Deviation (SD). Findings revealed that the information resources are available and services were provided effectively. The information resources and services provided were relevant. The information resources and services provided are adequate. It was recommended that university management should allocate a good percentage of funds for acquisition of information resources and services provision. That the acquisition librarian should abide by collection development policy aimed at to ensure that relevant information resources are acquired in the library. The library management should ensure adequate provision of information resources and library services