Sunday, January 26, 2020

Perovskite Electrocatalyst for CO2 Reduction Design

Perovskite Electrocatalyst for CO2 Reduction Design Theoretical design of efficient perovskite electrocatalyst for CO2 reduction Summary This project aims to engineer perovskite materials as efficient electrocatalysts for CO2 to fuel conversion. Perovskite are appealing candidates because of their wide ranging and complex electronic structures. There is a scope to break some of the limitations of metallic catalysts to come up with new efficient electro catalyst. The endless varieties of electronic properties oxides’ show are truly astounding. We would like to search this large materials space systematically for possible catalyst with improved activity for CO2 reduction. However, they should also be active, stable and conductive at relevant potentials to meet application targets. Identification and establishment of design principles for efficient oxide catalyst for CO2 reduction will mark the scientific part of this project. Efforts to be made for predicting molecular pathway of CO2 reduction reactions and develop unified search criterion like descriptors regarding these reactions. Then this knowledge to be appl ied for high throughput computational search for best perovskite electrocatalysts. In this project we plan to utilize the latest simulation methodologies developed based on density functional theory (DFT) towards understanding the molecular mechanism of CO2 to fuel conversion on oxide surfaces. Further on, we will explore kinetic barriers using nudged elastic band (NEB) method to come up with possible efficient electro catalyst. Introduction and perspective on impact Global energy consumption will increase manifold in a few decades as larger fraction of world population achieves higher quality of life. This demand could be met from fossil fuels, particularly coal. However, in recent time, carbon dioxide level in the air has reached the highest (>400 ppm) of the last 20 million years, causing radical and largely unpredictable changes in the environment. Thus to maintain sustainability for human kind, it will require invention, development, and deployment of carbon-neutral energy production at a scale larger than, the entire energy supply in modern civilization. To support high penetration of renewable energy sources such as solar and wind power it would require a commensurate increase in energy storage capacity to integrate them into the electrical power grid. This is to facilitate reliability in power delivery by smoothing out the large fluctuations. Electrochemical conversion of CO2 and H2O into liquid fuels is the holy grail where high density renewable energy storage and CO2 capture meet each other. However, no electro-catalyst known to man can catalyse this reaction efficiently. Copper (Cu) is the only metal with considerable activity, but its efficiency and selectivity for liquid fuels are far too low for practical use. Ruthenium dioxide can convert CO2 to methanol at a low overpotential, however, the process is rather unselective and ruthenium is extremely scarce. It is of utmost importance to discover efficient electro catalyst with low over potential, high faraday efficiency and most importantly, made of earth abundant elements. Recent success obtained in photo electrocatalytic reduction of CO2 on SrTiO3 surfaces and electrocatalytic reduction of the same on Lanthanum Strontium Cuprate perovskite leads us towards selecting oxides especially perovskite as the most promising class of materials to study. The potential phase space of (mixed metal at A and B site) perovskite materials is very large, thus experimentally testing all compounds is not practically feasible, but has to be narrowed down through computational screening. Simulation science has taken up a key role in development of new energy materials in the last couple of years, through computation of materials properties, which are difficult to measure experimentally. Development in computer power has enabled large-scale materials screening and design at atomistic scale. Within catalyst design, simulations can identify restrictions on catalyst activity and selectivity caused by scaling laws, and these laws enable efficient prediction of activity or selectivity for possible new catalysts. Background Hori did seminal work on electrochemical reduction of CO2 on pure metals. Cu is the only metal that does not desorb CO and can uniquely reduce CO2 to significant quantities of hydrocarbons (mainly CH4 and C2H4). Reduction of CO2 on Cu is accompanied with a very high over-potential that hinders this reaction from being energy efficient. Recently, a mechanism that explains coppers unique ability in reducing CO2 to hydrocarbons and the origin of the high over-potential for the reduction of CO2 was identified by DFT calculations in conjunction with computational hydrogen electrode (CHE) model. Since electrochemical CO2 reduction to methane is an eight electron-proton transfer step that has seven intermediates, finding the best catalyst in principle demands understanding of a seven-dimensional molecule surface interaction space. Fortunately, the binding energies of carbon bounded species and oxygen bounded species scale with the binding energies of CO and OH, respectively. These correlati ons reduce the dimensionality to two binding energies but make it difficult to change the binding energies independently. Based on different reaction pathways and scaling relations Peterson and co-workers constructed volcano plots for different metals. It was shown that regardless of the reaction pathway, changing the metal surface marginally changes the over-potential. This helped to move the focus on other class of catalysts e,g, rutile oxides (Ru/Ir/Ti) can catalyze the conversion of CO2 to alcohols. However, very little is known about the reduction of CO2 to alcohols on oxide electrocatalysts. As the binding energies of OH/CO vary much widely on oxides than metals, it is possible to have different pathways and thermodynamic limiting steps on oxide surfaces than metallic ones. That makes template based computational search much more challenging, at the same time opening up possibilities of adsorbate-surface binding energies away from the established scaling laws. In general, there are three criteria that should be fulfilled by a newly proposed catalyst material: The catalyst should have high selectivity towards desired product It should have high energy efficiency, i.e. low reduction over-potential It should be stable at potentials of interest so that the activity does not degrade over time It should have sufficient electronic/polaronic conductivity Research plan For the thermodynamic pathway of the reactions, computational hydrogen electrode model will be followed to calculate the potential dependent reaction free energies from density functional theory based calculations using BEEF-vdW functional and PAW method as implemented in VASP. Corrections for zero point energy, heat capacity, entropic contribution and other energy correction for free molecules will be taken into account. Usage of BEEF-vdW functional will enable the estimation of errors in first principles calculations and describe proper long range van der Waals interaction between adsorbates and surfaces. Statistical tools will be used to calculate corrections from vibrational modes of the adsorbates. In addition, to describe correctly the electronic structure of late transition and rare-earth metals, Hubbard U correction method will be employed as and when required. To know atomic structure of the catalyst surface, which is key to these calculations, potential dependent surface Po urbaix diagrams will be constructed. Kinetic barriers for individual reaction steps will be searched with the climbing image nudged elastic band (CI-NEB) method. This method lets us find saddle points and minimum energy paths between two atomic configurations and works by optimizing a number of intermediate images along the reaction path. Using this methodology to study CO2 reduction over a handful of well-known perovskite materials, we will be able to establish activity descriptors for favorable catalysts. Through Brà ¸nsted–Evans–Polanyi relation between the activation energy and the reaction energy extends scaling laws to kinetic barriers as well. Using thermodynamic and kinetic scaling laws, it will be feasible to define most critical descriptors of the many electron reactions. These descriptors along with selectivity based parameters (e.g. suppressed hydrogen evolution) will be used to screen through a really large phase space of perovskite structures constructed in a 2x2x2 supercell (40 atoms) by using a large number of different elements in A/B or anion site as well as vacancies which are common in many perovskite materials. Significant fraction of these hypothetical structures will be discarded through simple rules like oxidation number sum, Goldstein’s rule and Valence Bond models. In th e screening process, the stability of possible structures are assessed using an accurate scheme of comparing the total energy of each compound to a pool of reference systems using a linear programming algorithm, to determine whether the material is stable or not. The further level of screening will include looking for materials with small or no bandgap using GLLB-sc functional. This is a crude approximation for screening purpose. For few selected structures, other conduction mechanism such as quantum tunneling or polaron hopping will be studied in more detail using Marcus theory for polaron hopping and non-equilibrium Green function based transport modelling. Even with the large reduction in search space through simple rule based screening, it will be impossible to perform DFT calculation for all of the possible structure. A genetic algorithm based search will enable us to effectively get the fittest candidates with existing computational resources. The parameters for the fit function will be similar as discussed above. Concepts of mutation and crossover will be used for quick searching. The project will be carried out in collaboration with experimentalist from DTU Energy Conversion (Prof. Nini Pryds and his group) and DTU Physics (Prof. Ib Chorkendorff and group). This will enable rapid experimental validation of predicted materials as effective CO2 reduction electrocatalyst. Work package and milestones WP1: Establish reaction mechanism (Jan 2015 – Aug 2015) 1.1 Calculate atomistic structure of SrTiO3 and NaNbO3 (100) and (110) surfaces from surface Pourbaix diagram 1.2 Study wide variety adsorbates to confirm reaction pathway to alkane and alcohols 1.3 Estimate kinetic barriers for the reaction paths WP2: Search for Descriptor (Sept 2015 – Feb 2016) 2.1 Calculate thermodynamic and kinetic barrier for CO2 reduction reactions for larger number (~50) of well-known perovskite. 2.2 Study these barriers for identifying best descriptors for the reactions 2.3 Do micro-kinetic modelling of the system considering different final products both carbonaceous and hydrogen based of the descriptors of reactions, to define region of selectivity and low over-potential requirement. WP2: High throughput computing based catalyst search and validation (Mar 2015 – Dec 2016) 3.1 Setup Computational infrastructure (e.g. software framework working in unison) required for screening methodology over billions of structures. The layers in the screening (rule based and calculation based) as well as the genetic algorithm based evolutionary search tool has to work in tandem. 3.2 Perform the large scale search for optimum binding energies, kinetic barrier, conductivity and selectivity through GA based exploration of the phase space. The fit criterion for a specific product to be defined based on the results of the micro-kinetic modelling. 3.3 Synthesize and run experiments for measuring activity of a handful of selected candidates for different end products Resource requirement The scale of the computational search and complexity requires tier0 type supercomputing infrastructure. I expect to be able to use ~8 million cpu hours in the DTU HPC resource – NIFLHEIM. Applications have also been made for another 20 million cpu hours under the European supercomputing program – PRACE. Scientific dissemination The fundamental insight developed, catalyst predicted and validated throughout this project will generate utmost interest in the catalysis for sustainable energy field internationally. Thus findings will be published in peer-reviewed journals with a high visibility. Such publications can be expected during 4Q of 2015 and 2016. Preliminary results will be presented at relevant conferences within the fields of electrocatalysis, computational electrochemistry and surface science. Besides contributing to fundamental insight the project is focused on specific catalyst design and it is therefore an objective that one or more patents will be filed for at the end of the period.

Saturday, January 18, 2020

Does Art Influence Culture, or Does Culture Influence Art Essay

Does art shape the mood and dependency of culture, or does culture shape the perspective of art? Art does not only mean the literal paintings, and physical art. Music, poetry, sculpting, and theatre, are also in the category of art, and people like William Shakespeare and Matsuo Basho have definitely left their mark on the past and present’s cultures with their expressions of art. Art and culture are not black and white concepts; there is no way to say that one affects the other absolutely. But they do affect each other, in many instances. For example, art reflects culture in that the society and environment in which the form of art was created may have affected the person, place, and reason behind why that piece of art was created. It can show the economic status of that nation in the art and the materials used to make it. On the other hand, culture reflects art, because art can act like a beacon or catalyst. It motivates and influences people, in the way that a good song can lift a spirit or induce feelings of sadness. Aristotle once said, â€Å"The aim of art is to represent not the outward appearance of things, but their inward significance.† People perceive art on a personal level, and relate it to themselves or their life in order to form a sort of connection. Art and culture are invariably linked, constantly pushing and pulling the advancement of one another. A good example of art reflecting culture in history is the Renaissance Era. During the Renaissance, Europe had an immediate renewal in art and learning. Europe was recovering from the bubonic plague; there was a rejuvenation of wealth in prosperity. There was a somewhat excess in wealth, which resulted in many people becoming patrons of the art, or wealthy people that sponsored artists to continue their craft. They could afford to spend their money and invest in an upcoming artist, or buy his paintings. Due to the sudden rise in patrons, artists were becoming famous, there were suddenly many more artists being employed to work in public buildings and sculpt people. For example, Michelangelo was paid to illustrate the Sistine Chapel, and also sculpted. The Renaissance scholars brought back the original, classical forms of artwork from the Roman and Greek times, because they grew tired of the simplistic, archaic methods of the Middle Ages. It also changed the subjects and ways that the artists created their  artwork. Before the Renaissance, everything had been about religion and ideological faith. The Renaissance brought about new ideas and concepts for artists, such as Michelangelo’s sculpture, David. It depicts David moments before the biblical battle between the Philistines and the Israelites, where he is depicted as powerful, yet graceful. Artwork like this began to show humanism, humanities achievements and potential. Also, the Renaissance changed the way that writers wrote their literature. Writer’s like Dante and Francesco Petrarch had begun writing in the vernacular, or their native languages, being Italian and Latin instead of only the traditional Latin. But art and culture are not only linked in the Renaissance they are also a large portion of the Muslim world at that point. Art was used in the Mughal Court, exceedingly so, in the form of illustration in scripts. They would have small, detailed paintings called â€Å"miniatures† in books. In times of wealth, artwork would invade the empire’s temples, market places, and mosques. The artwork reflected the deities of the mosques and temples, while the artworks in the more common places were adorned with art of different styles from different countries. While the art was beautiful and elaborate in India and other major Muslim empires, it was also extremely expensive. The people of the art-obsessed nations usually had to pay hefty taxes to help finance public art projects; which meant sometimes having taxation abused to pay for huge technically unnecessary architectural buildings. An example is the Taj Mahal, a tomb for Mumtaz Mahal that Shah Jahan, one of the rulers of India, dedicated to his lost love in her memory. This sentimental gesture cost the tax payers, and his people began to starve. Art in China was intricate and just as awe inspiring as the rest of the worlds, but this is a good demonstration of how culture reflects artwork. Artwork in Europe was more about perspective, and new ideas. Chinese art valued technique and diligence over creativity and imagination. Even in pottery, technical skills and experimentation won over creativity. Kabuki was a popular source of entertainment for families with low income. It unified Chinese society with a common past time, and taught about Chinese history and cultural heroes. In the later 1700’s, Japan also focused on  heatre by using kabuki. Kabuki was an elaborate show consisting of music, exaggeration, exciting costumes and dance. They also read haikus, which uses five, seven, and five stanzas to use the senses to describe senses, smells, feelings, or sounds. All in all, culture and art do affect each other. Culture shapes the texture and subject of art, such as religion and portraits. While art affects culture in that it uses art as a way to depict wealth, as well as used for decoration and symbolism, and as a catalyst and form of release for the philosophical savants of that era. Art was also used to preserve the times of those places, and to preserve the methods and customs of their cultures. People all over the world use art for the same reasons now, and will continue using art for the same reasons. The impact that the shaping and reflecting had on the arts from long ago is evident today from in caves, to the Taj Mahal, to the Sistine Chapel. If it weren’t for the mutuality of art and culture, the world would have developed in a completely different way, and it would be a very, very dull place without the history and depictions of the olden times. http://www.quotegarden.com/art.html – Aristotle’s quote World History: Patterns of Interaction, McDougal Littell

Friday, January 10, 2020

Structure of the continuous improvement Essay

Matrix organization structure is a hybrid divisional and functional structure. As this company is starting to grow, using this structure will help it develop and manage well. The matrix structure allows for the benefits of functional and divisional structures to exist in one organization. The matrix organizational structure divides authority both by functional area and by project. In a matrix structure, each employee answers to two immediate supervisors: a functional supervisor and a project supervisor which is very needed in this company. Communication is very important for new structure, as clear guidance and information are need between management and employees. The matrix structure has several advantages such as resource coordination, which allows supervisors to focus on their areas of expertise. Functional supervisors focus on hiring, training and managing employees in their field, while project supervisors can focus on achieving the goals of their specific projects or products. Employees will be more specialization as they are placed in functional areas allows them to specialize in a particular field. Instead of being good at variety of tasks, specialized employees can excel at tasks in their field of focus. Matrix structure also allows employee is to develop wider set of skills by working in team with other department member in a project team. Employees have constant contact with members of different functional areas, the matrix structure allows for information and resources to travel more fluidly between those functional areas. The collaboration between functional areas allows projects team to better handle complex challenges and objectives which one the weakness of old structure make them delay delivery causing them to lose major clients. Also this allows for human resources to be shared flexibly across different projects or products. Functional areas maintain a stock of talented employees to meet projects requirements. his organizational structure can help improve the company structure and weakness so that the mistakes made in the past cannot repeat again by employee and continue to improve business and expanded across Australia. As in the detail says that lot of mistakes happen such as missing major accountant with engineering spare parts supplier due to the lack of support that the current IT system could offer in tracking deliveries, also employee are nervous as the impact that losing the major client have on business, which shows lack confidents and professionalism. There have been many formal complaints made to management on the lack of information that is being discussed with them and that they do not feel valued anymore. There is a site manager in each state and they hold a phone conference meeting each month, but the meetings with site department manager and their teams do not occur regularly. First IT system need to improved and handle by experts as it’s very important to keep records and track of business clients. It will also help to see weak areas and improve them. Also help them save the delivery time. The human resource need to provide training to the employees so they can know the work well and feel confident on what they are doing. They need to know how to handle clients and work like professional. This will help them to provide good service to the clients and make company image good in the eyes of clients. The communication is very important in the organization so because of the lack of communication between the information flow between the employees and management has been effective which cause work problems and misunderstandings. So the communication between the employee and management need to be improved. Another problem is meeting, the meeting needs to take place once a week, and meeting is good way to discussed ideas and share problem. It is also good way to improve the relationship. The management should encourage employees to voice their opinion and support them to be more creative. The organization should handle complaint from client sincerely because this can help to organization to improve their service and this also improves the relationship between company and clients. Effective mentoring and coaching process The basic communication skill of a mentor or coach is not only a certain level of verbal communication skill but as well as the non-verbal  communication skill. The difference between coaching and mentoring are that, the purpose of coaching is to improve the individual’s performance on the job, which involves either enhancing current skills or acquiring new skills on areas in which the employee is in need of coaching but only for a short period of time, maybe even just a few sessions. The coaching lasts for as long as is needed, depending on the purpose of the coaching relationship, and once the coachee successfully acquires the skills, the coach is no longer needed. However, the purpose is to develop the individual not only for the current job, but as well as for the future job. It seeks to provide a safe environment where the mentoree shares whatever issues affect his or her professional and personal success, though specific learning goals or competencies may be used as a basis for creating the relationship, it’s focus goes beyond these areas to include things, such as work and life balance, self-confidence, self-perception, and how the personal influences the professional. However, this distinction differentiates the role of the immediate manager and that of the mentor, and reduces the possibility of creating conflict between the employee’s manager and the mentor. The coach or mentor is a facilitator, not an instructor. They support and challenge the employees to lean and to develop. The employees learn by acquiring new awareness, insight, skills, idea and knowledge. Development involves integrating their learning into the way they are. It is more important that a facilitator asks good questions than that they have ‘right’ answers. Good questions provoke new perspectives and change in the employees. The effective coach or mentor reviews the learning relationship and the learning process, and does not take those for granted, and finds learning methods that suit the employee. They need to help the employees to clarify how they learn best, and how to make coaching or mentoring work for them. Moreover, effective coach or mentor needs to understand the importance of what happens to the employees between each time they coach or mentoring them. Company strategy In the following case study, it has stated that there is a problem with the  outdated system that they have been implementing throughout the last few months. Systems that relates to management of the company and its groups has been not updated for a long time hence the result in formal policies and procedures not working as planned and not being that effective. As a result, there is a huge decrease in the performance from the employees such as late delivery and delay on products that should have been mailed to the customers. In order to ensure that all systems and processes that are used to monitor operational progress and customer service and see what ways we can use to identify the ways in which planning and operation can be improved, we as a Continuous Improvement Manager who has been hired by the Fast Forwarding company should create a company strategy that can improve the bad situation that has been occurring in the company. First of all, we can suggest that the company can use the KPI indicator system which can be very helpful to identify each and every person in the office and how they are performing. Recording each and every action and converting the performance of how well they are doing, the company can understand what the weakness of the employees and the workers are as well be able to identify the needs and requirements that they have to complete to reach the indicated priority that they want to be in. The indicators also tell the company how well they are doing and also measure the overall performance of the business itself. By applying Key Performance Indicator as a company strategy, they will be able to update every members of the company about the objective and therefore find and solve the weakness that has been affecting the performance of the company. Second of all, the use of SWOT analysis can help indicate and scan the company’s strength, weakness, opportunity and threat. If the company uses the analysis to effectively figure out the weakness and threats of the company itself, they might be able to see what problem is occurring and how much effect it has on the business performance and sales. After they find out what the weaknesses are and what threats might be there that has been creating a barrier from any improvements in their business. They can  implement different alternatives and solution to minimize the problems or completely wipe it out. Apart from the above use of the systems and analysis, there must be a custom of creating a daily check and updates on the system so that it doesn’t get outdated and create a big problem later on for the future. Since it affected formal policies and procedures as well as the whole system that the company is using for the business, the employees are unable to keep up with current system and therefore they lack enough information to be able to hold their performance in a stable way. Other alternatives to be able to improve the company’s problem, the organization can use the Management information system which provides information that the organizations require to manage themselves efficiently and effectively. Since the IT system of the company Fast Forwarding has been outdated for a long time and haven’t been reviewed by any of the company’s men, we suggest that they apply the MIS to be able to update any information that they have crucial need in. It provides a fixed schedules and reports regularly which can provide vital updates to the company when they need it. The MIS also contain systems such as Decision Support System (DSS), Executive Information System (EIS), Office Automation System (OAS), School Information Management Systems (SIMS) and Enterprise Resource Planning (ERP). 1. Decision Support System (DSS): It’s a system that helps in the decision making for the middle and higher management to complete information from a wide range of sources to support in problem solving and decision making. It mostly helps in structured and unstructured problems. 2. Executive Information System (EIS): This is a system that concludes all the information that has been provided by all the departments and organizations so that they are able to summarize them with ease and convenience through proper order. 3. Office Automation System (OAS): The system supports the communication and  productivity in the enterprise by automatically sending all the information and work flows for each of the employees easily. This helps in an efficient way to spread all the working information to everyone in the workplace at the same time and as fast as possible. 4. School Information Management Systems (SIMS): This system covers the administration on teaching and learning materials that can help in assisting the employees with the training and experience providing necessary materials for them to utilize during the session for training and mentoring. 5. Enterprise Resource Planning (ERP): The system facilitates the flow of information inside the organizations throughout each departments as well as mange the flow and connections of stakeholders that are outside the boundaries of organization. To conclude, the system that they used had many flaws because they haven’t updated or review for a long time. Therefore, as given solution regarding company strategy up above, if they implement it with care, the company can overcome the problems that they have having and finally be able to improve the performance and the status of the business. How to informing Stakeholders are those person, group or organizations that are interested in the project that the company has been working on and therefore have trusted them enough to invest on the company. So in order to inform all the stakeholders about the new company strategy, we can use different communication strategy to be able to give them all the details and information concerning the new changes. Firstly, we can create a schedule for all the stakeholders so that they can be gathered up for the meeting. We can provide all the stakeholders with the notice through person, all the stakeholders can gather up in a precise location and discuss the new changes and be able to confirm that everybody gets it. Another way is to use technological factors to inform all the stakeholders. Different alternatives such as mailing the information to the stakeholders can also be used as one of the communication strategy to immediately inform every stakeholder as well as give them a softcopy of everything that needs to be included as changes of the new company strategy. As a conclusion there can be different ways to use communication strategy to forward different details and information to the stakeholders so that they can be updated every now and often. Future planning One of the biggest challenges faced by any kinds of companies and organizations are how to plan for the future, what to invest in, where to place your bet? It is really hard to perfectly predict the coming future and prepare for those upcoming situations, but we do have the creative thinking skills and behaviors to build an imaginative look at the future and to help the company to create powerful future scenarios and plan appropriate implications create powerful future scenarios and plan appropriate implications. I believe, the only way to lead a company to succeed is to be able to build new, advantaged knowledge that others do not know but we discover through powerful designs. Also, it is important to discover the unknown future opportunities that we do not know. In order to higher the chance to be successful, we have to do more than long term strategy, which an advanced model for foresight requires treating it as much more than the prediction of futurists or a technology development exercise. It should involve both analytical and imaginative thinking, which reaches beyond typical corporate approaches to strategic planning. However, it typically does not have a single answer, so we must consider multiple scenarios and make some collective bets in order to avoid worse-case scenario.

Thursday, January 2, 2020

Computer Surveillance The Legal Realm, Public Perception...

Computer surveillance refers to the use of computers to track the activity of individuals at the workplace. It is a common practice especially in industries that have a large number of employees whom they cannot monitor in person. The research will examine computer monitoring as one of the methods which the management uses to monitor employee activity at the workplace. The researcher will examine the advantages of computer monitoring at the workplace in detail in relation to the legal realm, public perception and criticism. Firms store most of their data in the computer database. In fact, many companies rely on computer networks to communicate with its employees, stakeholders and clients. It has been proved that computers help a business ease its activities such as record keeping, monitoring employees and word processing among others. However, the use of computers in the work place breeds concerns such as security threats and privacy issues. 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