EM-31 Alternative and Enhanced Chemical Cleaning Program

International Nuclear Information System (INIS)

King, Bill

2010-01-01

King's introduction to his presentation made 5 important points: (1) Numerous SRS tanks scheduled for closure (contract commitments); (2) Cannot remove all sludge by mechanical means due to obstructions; (3) Chemical removal technology needed (likely oxalic acid); (4) Post - dissolution neutralization required prior to transfer to compliant tanks; (5) Sodium oxalate salts precipitate on neutralization and have negative downstream impacts. There were three SRS chemical cleaning programs in 2010: Baseline: 8wt percent OA batch contact, ECC: 1-3 wt. percent OA with oxalate destruction, and the Alternative/Enhanced Chemical Cleaning (EM-31). This talk is on the EM-31 program.

The Lewis Chemical Equilibrium Program with parametric study capability

Science.gov (United States)

Sevigny, R.

1981-01-01

The program was developed to determine chemical equilibrium in complex systems. Using a free energy minimization technique, the program permits calculations such as: chemical equilibrium for assigned thermodynamic states; theoretical rocket performance for both equilibrium and frozen compositions during expansion; incident and reflected shock properties; and Chapman-Jouget detonation properties. It is shown that the same program can handle solid coal in an entrained flow coal gasification problem.

Chemical and biological nonproliferation program. FY99 annual report; ANNUAL

International Nuclear Information System (INIS)

NONE

2000-01-01

This document is the first of what will become an annual report documenting the progress made by the Chemical and Biological Nonproliferation Program (CBNP). It is intended to be a summary of the program's activities that will be of interest to both policy and technical audiences. This report and the annual CBNP Summer Review Meeting are important vehicles for communication with the broader chemical and biological defense and nonproliferation communities. The Chemical and Biological Nonproliferation Program Strategic Plan is also available and provides additional detail on the program's context and goals. The body of the report consists of an overview of the program's philosophy, goals and recent progress in the major program areas. In addition, an appendix is provided with more detailed project summaries that will be of interest to the technical community

Resolving the ethical dilemma of nurse managers over chemically-dependent colleagues.

Science.gov (United States)

Chiu, W; Wilson, D

1996-12-01

This paper addresses the nurse manager's role regarding chemically-dependent nurses in the workplace. The manager may intervene by: terminating the contract of the impaired colleague; notifying a disciplinary committee; consulting with a counselling committee; or referring the impaired nurse to an employee assistance programme. A dilemma may arise about which of these interventions is ethically the best. The ethical theories relevant to nursing involve ethical relativism, utilitarianism, Kantian ethics, Kohlberg's justice, and Gilligan's ethic of care. Nurse managers first need to understand these theories in order to clarify their own perceptions and attitudes towards chemical dependency, and then satisfactorily resolve this ethical dilemma. Education and social learning are routes to a better understanding of chemical dependency and to broadening the ethical dimensions of nurse managers.

Recycling and surplus chemical programs

International Nuclear Information System (INIS)

Harper, T.J.

1993-05-01

In 1988, 45 years of defense production came to a close at the US Department of Energy (DOE) Hanford Site. The mission of the Hanford Site was formally changed to environmental restoration and remediation. Westinghouse Hanford Company (WHC) is the management and operations (M ampersand O) contractor leading the cleanup. Within the framework of future Site cleanup, Hanford recycling and surplus chemical programs are making a viable contribution today to waste minimization, diversion of materials from the waste stream, and setting a standard for future operations. This paper focuses on two successful efforts: paper recycling and surplus chemical sales

Atlantic Richfield Hanford Company chemical operator training program

International Nuclear Information System (INIS)

Zumhoff, R.G.

1975-01-01

Formal training and testing of Chemical Operators at Hanford were initiated as part of a negotiated union settlement in 1966. Consequently, it was agreed that 25 percent of the chemical operator force would receive a higher rated job (Lead Nuclear Chemical Operator) provided they satisfactorily completed a training program including testing. The training and testing program was developed in two parts. The first covered subjects of a general nature and was applicable to an operator's duties no matter what the assignment. Part II was more specifically oriented to the presently assigned work area. Renewed interest in retraining and requalification of all chemical operators was taken in 1971. This evolved from a Company concern that a program be developed to assure the fact that operators were qualified to do their assigned jobs, and an Atomic Energy Commission request for an outline of a retraining and requalification program for chemical operators. Building upon the experience gained in the LNCO (Lead Nuclear Chemical Operator) program, the two part format is retained. The use of video tapes is used to complement the manuals. An arrangement where an operator can view a lecture-type presentation is provided in seven plant locations. A small studio for in-house production of the video tapes is available to the training Specialists. A script is developed from a training manual by condensing the information into 20-minute presentations. A prime objective of each tape is to highlight the safety and control aspects that accompany operator responsibilities in each of these areas. Testing is also handled on a two part basis; one test covers the fundamentals and a separate test is designed for each of the plant subjects. A walk-through examination is also performed for the plant portion. Operators are required to be requalified on emergency procedures on an annual basis and at two-year intervals in the other areas. (U.S.)

Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Gray, S.K. [Argonne National Laboratory, IL (United States)

1993-12-01

A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

Chemical Dependence and Personality

Directory of Open Access Journals (Sweden)

Carlos Henrique Sancineto da Silva Nunes

2009-01-01

Full Text Available This study investigated the relationships between chemical dependency and personalitystructure in a Brazilian sample. Participants were college students (n=35 and patients of a drug recovery center (n= 48. Two personality scales based on the Big-5 Model were used to measure Extraversion and Agreeableness. A semi-structured interview was used to identify events in the patients' life histories that might support specific classifications. Participants' scores were also compared to Brazilian normative samples. The results showed significant differences between clinical and non-clinical groups in Agreeableness, but not in Extraversion. Logistic regression analyses were conducted using scales and interview aspects for predicting group membership. The model showed 92.1% general predictive power. Results pointed to the advantage of using both interview and objective techniques to assess individuals with antisocial personality symptoms.

CHEMSIMUL - A program package for numerical simulation of chemical reaction systems

International Nuclear Information System (INIS)

Lang Rasmussen, O.; Bjergbakke, E.

1984-01-01

A description is given of a program package, CHEMSIMUL, for numerical simulation of chemical reaction systems. The main components in the package are a translator of chemical equations to differential equations, a balance equation program, a differential equation solver, EPISODE, and an input/output program. The performance of the program is demonstrated by four examples. A manual for the input file and the complete program text with comments are given in Appendices I and II. (author)

Effects of Meditation on Anxiety and Chemical Dependency.

Science.gov (United States)

Wong, Martin R.; And Others

1981-01-01

Studied a non-self-selected sample of chemically dependent people instructed in meditation techniques. Differences established upon training termination were no longer evident in the instructed group after six months. Subjects who reported continuing at least minimal meditative practices, however, showed differences in social adjustment, work…

Planning guidance for the Chemical Stockpile Emergency Preparedness Program

Energy Technology Data Exchange (ETDEWEB)

Shumpert, B.L.; Watson, A.P.; Sorensen, J.H. [and others

1995-02-01

This planning guide was developed under the direction of the U.S. Army and the Federal Emergency Management Agency (FEMA) which jointly coordinate and direct the development of the Chemical Stockpile Emergency Preparedness Program (CSEPP). It was produced to assist state, local, and Army installation planners in formulating and coordinating plans for chemical events that may occur at the chemical agent stockpile storage locations in the continental United States. This document provides broad planning guidance for use by both on-post and off-post agencies and organizations in the development of a coordinated plan for responding to chemical events. It contains checklists to assist in assuring that all important aspects are included in the plans and procedures developed at each Chemical Stockpile Disposal Program (CSDP) location. The checklists are supplemented by planning guidelines in the appendices which provide more detailed guidance regarding some issues. The planning guidance contained in this document will help ensure that adequate coordination between on-post and off-post planners occurs during the planning process. This planning guide broadly describes an adequate emergency planning base that assures that critical planning decisions will be made consistently at every chemical agent stockpile location. This planning guide includes material drawn from other documents developed by the FEMA, the Army, and other federal agencies with emergency preparedness program responsibilities. Some of this material has been developed specifically to meet the unique requirements of the CSEPP. In addition to this guidance, other location-specific documents, technical studies, and support studies should be used as needed to assist in the planning at each of the chemical agent stockpile locations to address the specific hazards and conditions at each location.

Petitioning for Involuntary Commitment for Chemical Dependency by Medical Services.

Science.gov (United States)

Lamoureux, Ian C; Schutt, Paul E; Rasmussen, Keith G

2017-09-01

Patients who have chemical dependency (CD) are commonly encountered on medical and surgical wards, often for illnesses and injuries sustained as a direct result of their substance abuse. When these patients are repeatedly admitted to the hospital in certain states that provide a legal framework to commit chemically dependent persons to a treatment facility, clinicians often wonder whether they should initiate that process. Should consulting psychiatrists choose to initiate the commitment process, they put into motion a resource-intensive, time-consuming mechanism, with uncertain outcomes, both in the courtroom and at the bedside. Petitioning for involuntary commitment to chemical dependency treatment of a patient from medical and surgical services is poorly understood. In this study, we examined a series of patients for whom petitions for judicial commitment in the state of Minnesota were entered over a 12-month period, and evaluated the likelihood of commitment to treatment, the demographics of patients involved, and the outcomes for this series of patients. Three vignettes are presented to illustrate the severity of these patients' illnesses and potential outcomes of the process. We further describe potential limitations of the commitment system and alternatives to CD commitment that could be explored further. © 2017 American Academy of Psychiatry and the Law.

Is an "ideal" service institution image the same for all referral sources? The case of chemical dependency treatment programs.

Science.gov (United States)

Johnson, K; LaTour, M S

1993-01-01

In a competitive market like chemical dependency treatment, segmenting the professional referral market according to an "ideal" service image may offer a service institution a strategic advantage. Results of this study suggest that while different professionals in a referral market may attach differential importance to the same service feature, a favorable or unfavorable "image" seems to encompass how well both the professional and the professionals' client are treated by the service institution.

Applicability of federal and state hazardous waste regulatory programs to waste chemical weapons and chemical warfare agents.; TOPICAL

International Nuclear Information System (INIS)

Haffenden, R.; Kimmell, T.

2002-01-01

This report reviews federal and state hazardous waste regulatory programs that govern the management of chemical weapons or chemical warfare agents. It addresses state programs in the eight states with chemical weapon storage facilities managed by the U.S. Army: Alabama, Arkansas, Colorado, Indiana, Kentucky, Maryland, Oregon, and Utah. It also includes discussions on 32 additional states or jurisdictions with known or suspected chemical weapons or chemical warfare agent presence (e.g., disposal sites containing chemical agent identification sets): Alaska, Arizona, California, Florida, Georgia, Hawaii, Idaho, Illinois, Iowa, Kansas, Louisiana, Massachusetts, Michigan, Mississippi, Missouri, Nebraska, Nevada, New Jersey, New Mexico, New York, North Carolina, Ohio, Pennsylvania, South Carolina, South Dakota, Tennessee, Texas, the U.S. Virgin Islands, Virginia, Washington, Washington, D.C., and Wyoming. Resource Conservation and Recovery Act (RCRA) hazardous waste programs are reviewed to determine whether chemical weapons or chemical warfare agents are listed hazardous wastes or otherwise defined or identified as hazardous wastes. Because the U.S. Environmental Protection Agency (EPA) military munitions rule specifically addresses the management of chemical munitions, this report also indicates whether a state has adopted the rule and whether the resulting state regulations have been authorized by EPA. Many states have adopted parts or all of the EPA munitions rule but have not yet received authorization from EPA to implement the rule. In these cases, the states may enforce the adopted munitions rule provisions under state law, but these provisions are not federally enforceable

Chemical inventory control program for mixed and hazardous waste facilities at SRS

International Nuclear Information System (INIS)

Ades, M.J.; Vincent, A.M. III.

1997-01-01

Mixed Waste (MW) and Hazardous Waste (HW) are being stored at the Savannah River Site (SRS) pending onsite and/or offsite treatment and disposal. The inventory control for these wastes has recently been brought under Technical Safety Requirements (TSR) in accordance with DOE Order 5480.22. With the TSRs was the question of the degree of rigor with which the inventory is to be tracked, considering that the variety of chemicals present, or that could be present, numbers in the hundreds. This paper describes the graded approach program to track Solid Waste (SW) inventories relative to TSRs. The approach uses a ratio of the maximum anticipated chemical inventory to the permissible inventory in accordance with Emergency Response Planning Guideline (ERPG) limits for on- and off-site receptors. A specific threshold ratio can then be determined. The chemicals above this threshold ratio are to be included in the chemical inventory control program. The chemicals that fall below the threshold ratio are managed in accordance with existing practice per State and RCRA hazardous materials requirements. Additionally, the facilities are managed in accordance with process safety management principles, specifically using process hazards analyses, which provides safety assurance for even the small quantities that may be excluded from the formal inventory control program. The method yields a practical approach to chemical inventory control, while maintaining appropriate chemical safety margins. The resulting number of specific chemicals that require inclusion in a rigorous inventory control program is greatly reduced by about 80%, thereby resulting in significant reduction in chemical data management while preserving appropriate safety margins

Dilute chemical decontamination program review

International Nuclear Information System (INIS)

Anstine, L.D.; Blomgren, J.C.; Pettit, P.J.

1980-01-01

The objective of the Dilute Chemical Decontamination Program is to develop and evaluate a process which utilizes reagents in dilute concentrations for the decontamination of BWR primary systems and for the maintenance of dose rates on the out-of-core surfaces at acceptable levels. A discussion is presented of the process concept, solvent development, advantages and disadvantages of reagent systems, and VNC loop tests. Based on the work completed to date it is concluded that (1) rapid decontamination of BWRs using dilute reagents is feasible; (2) reasonable reagent conditions for rapid chemical decontamination are: 0.01M oxalic acid + 0.005M citric acid, pH3.0, 90/degree/C, 0.5 to 1.0 ppm dissolved oxygen; (3) control of dissolved oxygen concentration is important, since high levels suppress the rate of decontamination and low levels allow precipitation of ferrous oxalate. 4 refs

Chemical dependency: An occupational hazard in the field of anaesthesia

International Nuclear Information System (INIS)

Ismail, S.

2010-01-01

The medical personnel are vulnerable to substance abuse and dependence due to ready access to substance of abuse. Addiction is considered as an occupational hazard for those involved in the practice of anaesthesia for the same reason. Substance abuse is defined as a psychosocial biogenetic disease, which results from dynamic interplay between a susceptible host and favourable environment. According to the fifth and the last National Survey on Drug Abuse (NSDA) in 1993 by Pakistan Narcotic Control, there are nearly three million drug dependants Review Article Chemical dependency: An occupational hazard in the field of anaesthesia Samina Ismail Department of Anaesthesia, Aga Khan University Hospital, Karachi. in Pakistan, but no data is available to determine the prevalence among medical or anaesthesia personnel. In order to handle the rising trend of chemical abuse, we need to have more surveys and studies on this subject, written policy and educational programme in postgraduate training with proper control and frequent checking of narcotic dispensing. Reporting of drug abuse and rehabilitation of affected doctors are areas which need to be worked upon. (author)

75 FR 18850 - National Protection and Programs Directorate; Chemical Facility Anti-Terrorism Standards...

Science.gov (United States)

2010-04-13

... Directorate; Chemical Facility Anti-Terrorism Standards Personnel Surety Program AGENCY: National Protection...-terrorism Vulnerability Information (CVI), Sensitive Security Information (SSI), or Protected Critical... . SUPPLEMENTARY INFORMATION: Program Description The Chemical Facility Anti-Terrorism Standards (CFATS), 6 CFR...

Designing chemical soil characterization programs for mixed waste sites

International Nuclear Information System (INIS)

Meyers, K.A. Jr.

1989-01-01

The Weldon Spring Site Remedial Action Project is a remedial action effort funded by the U.S. Department of Energy. The Weldon Spring Site, a former uranium processing facility, is located in east-central Missouri on a portion of a former ordnance works facility which produced trinitrotoluene during World War II. As a result of both uranium and ordnance production, the soils have become both radiologically and chemically contaminated. As a part of site characterization efforts in support of the environmental documentation process, a chemical soil characterization program was developed. This program consisted of biased and unbiased sampling program which maximized areal coverage, provided a statistically sound data base and maintained cost effectiveness. This paper discusses how the general rationale and processes used at the Weldon Spring Site can be applied to other mixed and hazardous waste sites

Chemical Dependency and Eating Disorders: Are They Really so Different?

Science.gov (United States)

Cooper, Stewart E.

1989-01-01

Develops biopsychosocial perspective to help counselors integrate assessment, treatment, evaluation, and research with chemical dependency and eating disorders addictions. Claims that, although different in content and symptoms, the underlying similarities between these clinical syndromes are clearly seen through this paradigm. (Author)

USAHA MENURUNKAN PENGGUNAAN PESTISIDA KIMIA DENGAN PROGRAM PENGENDALIAN HAMA TERPADU (Efforts to Reduce Chemical Pesticides Use through Integrated Pest Management Program

Directory of Open Access Journals (Sweden)

Joko Mariyono

2001-04-01

Full Text Available ABSTRAK Pestisida kimia merupakan bahan beracun yang menyebabkan pencemaran lingkungan dan berbahaya bagi kesehatan manusia. Penggunaannya yang berlebihan telah menimbulkan biaya eksternal yang sangat tinggi. Sejak tahun 1989 Pemerintah Indonesia telah berusaha mengurangi penggunaan pestisida kimia melalui program Pengendalian Hama Terpadu (PHT Untuk mengetahui dampak program PHT, digunakan fungsi permintaan pestisida kimia. Analisis ini menggunakan data sekunder selama sembilan tahun yang diambil dari empat kabupaten wilayah Yogyakarta. Hasil analisis menunjukkan bahwa  dampak program PHT telah berhasil mengurangi penggunaan pestisida kimia pada padi dan kedelai. Penurunan penggunaan pestisida kimia disebabkan oleh kenaikan harga dan penyebaran teknologi PHT. Turunnya penggunaan pestisida kimia ini akan meningkatkan kualitas lingkungan dan kesehatan manusia karena tersedia bahan pangan yang residu pestisida kimianya rendah.   ABSTRACT Chemical pesticide is a poisonous agent that causes deterioration on environment quality and thereatens to human health. It causes considerable high externat cost. Sice 1989 the Government of Indonesia had removed chemical pesticide subsidy and introduced a new program called Integrated {est chemical pestidice use. The objectives of this research was to determine the impact of IPM Program on cemical pesticide use in rice and soybean cultivation. To determine the impact, ademand model of cemical pesticide was employed. Time series secondary data for nine years collected from related institutions in four revencies of Yogyakarta were utilized as the basic analysis. Results of the analysis indicated that chemical pesticide uses in rice and soybean cultivation have declined. The reduction of chemical pesticide use was caused by the increase of chemical pesticide price due to the discontinuation of chemical pesticide subsidy, and dissemination of IPM program. It implied that the

Study on chemical reactivity control of liquid sodium. Research program

International Nuclear Information System (INIS)

Saito, Jun-ichi; Ara, Kuniaki; Sugiyama, Ken-ichiro; Kitagawa, Hiroshi; Oka, Nobuki; Yoshioka, Naoki

2007-01-01

Liquid sodium has the excellent properties as coolant of the fast breeder reactor (FBR). On the other hand, it reacts high with water and oxygen. So an innovative technology to suppress the reactivity is desired. The purpose of this study is to control the chemical reactivity of liquid sodium by dispersing the nanometer-size metallic particles (we call them Nano-particles) into liquid sodium. We focus on the atomic interaction between Nano-particles and sodium atoms. And we try to apply it to suppress the chemical reactivity of liquid sodium. Liquid sodium dispersing Nano-particles is named 'Nano-fluid'. Research programs of this study are the Nano-particles production, the evaluation of reactivity suppression of liquid sodium and the feasibility study to FBR plant. In this paper, the research programs and status are described. The important factors for particle production were understood. In order to evaluate the chemical reactivity of Nano-fluid the research programs were planned. The feasibility of the application of Nano-fluid to the coolant of FBR plant was evaluated preliminarily from the viewpoint of design and operation. (author)

High Molecular Weight Polymers in the New Chemicals Program

Science.gov (United States)

There are three categories or types of High Molecular Weight (HMW, 10,000 daltons) polymers typically reviewed by the New Chemicals Program: Soluble, insoluble, and water absorbing. Each of the three types are treated differently.

BALANCER: A Computer Program for Balancing Chemical Equations.

Science.gov (United States)

Jones, R. David; Schwab, A. Paul

1989-01-01

Describes the theory and operation of a computer program which was written to balance chemical equations. Software consists of a compiled file of 46K for use under MS-DOS 2.0 or later on IBM PC or compatible computers. Additional specifications of courseware and availability information are included. (Author/RT)

Appropriate Programs for Foreign Students in U.S. Chemical Engineering Curricula.

Science.gov (United States)

Findley, M. E.

Chemical engineers in developing countries may need abilities in a number of diverse areas including management, planning, chemistry, equipment, processes, politics, and improvisation. Chemical engineering programs for foreign students can be arranged by informed advisers with student input for inclusion of some of these areas in addition to…

Pregnant Employee Protection Program in a Large Chemical Company.

Science.gov (United States)

Frey, Gunild; Schuster, Michael; Oberlinner, Christoph; Queier-Wahrendorf, Annette; Lang, Stefan; Yong, Mei

2015-09-01

To assess whether a structured employee protection program for pregnant workers at a chemical company has an impact on pregnancy outcomes. Reported pregnancies (n = 1402) between 2003 and 2010 and their outcomes were documented using questionnaires at the time of pregnancy report, end of pregnancy, and 1 year later. Potential maternal exposures were assessed using job histories, workplace inspections, and questionnaires. Participation was 86% overall and was consistently high across subgroups.Pregnancy losses (10.9%), pregnancy complications, and preterm births (8.1%) were in agreement with rates in the general population and were independent of type of work and maternal exposure category. Pregnancy complication rates in this chemical company are not statistically elevated than that in the general population, as suggested in a previous study. The protection program may play a role in preventing complications that may have occurred.

Chemical Stockpile Disposal Program

Energy Technology Data Exchange (ETDEWEB)

Krummel, J.R.; Policastro, A.J.; Olshansky, S.J.; McGinnis, L.D.

1990-10-01

As part of the Chemical Stockpile Disposal Program mandated by Public Law 99--145 (Department of Defense Authorization Act), an independent review is presented of the US Army Phase I environmental report for the disposal program at the Umatilla Depot Activity (UMDA) in Hermiston, Oregon. The Phase I report addressed new and additional concerns not incorporated in the final programmatic environmental impact statement (FPEIS). Those concerns were addressed by examining site-specific data for the Umatilla Depot Activity and by recommending the scope and content of a more detailed site-specific study. This independent review evaluates whether the new site-specific data presented in the Phase I report would alter the decision in favor of on-site disposal that was reached in the FPEIS, and whether the recommendations for the scope and content of the site-specific study are adequate. Based on the methods and assumptions presented in the FPEIS, the inclusion of more detailed site-specific data in the Phase I report does not change the decision reached in the FPEIS (which favored on-site disposal at UMDA). It is recommended that alternative assumptions about meteorological conditions be considered and that site-specific data on water, ecological, socioeconomic, and cultural resources; seismicity; and emergency planning and preparedness be considered explicitly in the site-specific EIS decision-making process. 7 refs., 1 fig.

Dependent-Chance Programming Models for Capital Budgeting in Fuzzy Environments

Institute of Scientific and Technical Information of China (English)

LIANG Rui; GAO Jinwu

2008-01-01

Capital budgeting is concerned with maximizing the total net profit subject to budget constraints by selecting an appropriate combination of projects. This paper presents chance maximizing models for capital budgeting with fuzzy input data and multiple conflicting objectives. When the decision maker sets a prospec-tive profit level and wants to maximize the chances of the total profit achieving the prospective profit level, a fuzzy dependent-chance programming model, a fuzzy multi-objective dependent-chance programming model, and a fuzzy goal dependent-chance programming model are used to formulate the fuzzy capital budgeting problem. A fuzzy simulation based genetic algorithm is used to solve these models. Numerical examples are provided to illustrate the effectiveness of the simulation-based genetic algorithm and the po-tential applications of these models.

Comparing The Profile Of Chemical Dependents Hospitalized At A Chemical Dependency Unit In Porto Alegre/RS In 2002 And 2006

Directory of Open Access Journals (Sweden)

Leonel Tesch Formiga

2009-09-01

Full Text Available Background: Studies on the use of psychoactive substances have been focused on identifying risk and protective factors related to this behavior based on the definition of the epidemiologic profile of such populations. The objective of the present study is to compare the profiles of samples of chemical dependent patients hospitalized at a Detoxification Unit (DU in Porto Alegre, state of Rio Grande do Sul, Brazil, in 2002 with the patients hospitalized in 2006. Method: This is a cross-sectional, descriptive and retrospective study. The research was carried out using medical records. We used a convenience sample divided into two groups: 1 all patients hospitalized at the DU from September to December 2006 (n=118; 2 all patients hospitalized at the same Unit from April to May 2002 (n=202. Results: There was a significant increase in the use of marijuana, inhaled cocaine and crack and a decrease in the use of solvents; there was no change concerning the use of alcohol and injected cocaine. It is important to mention the increase in the prevalence of crack users, which increased from 21.8% to 61.9%. There was a decrease of almost 30% in the number of alcoholics who did not use other psychoactive substances except for tobacco in the 2006 sample. Psychiatric comorbidities were quite prevalent, and we can highlight a significant increase in the number of patients with personality disorders. Conclusion: We conclude that the profile of chemical dependents hospitalized for detoxification is changing; therefore, it is important that new therapeutic strategies are planned in order to better assist this population.

Risk communications and the Chemical Stockpile Emergency-Planning Program

Energy Technology Data Exchange (ETDEWEB)

Vogt, B.M.; Sorensen, J.H.

1994-09-01

The CSEPP (Chemical Stockpile Emergency Preparedness Program) was created to improve emergency planning and response capabilities at the eight sites around the country that store chemical weapons. These weapons are scheduled to be destroyed in the near future. In preparation of the Draft Programmatic Environmental Impact Statement (DPEIS) for the Chemical Stockpile Disposal Program (CSDP), it was proposed that the Army mitigate accidents through an enhanced community emergency preparedness program at the eight storage sites. In 1986, the Army initiated the development of an Emergency Response Concept Plan (ERCP) for the CSDP, one of 12 technical support studies conducted during preparation of the Final Programmatic Environmental Impact Statement (FPEIS). The purpose of this document is to provide a fairly comprehensive source book on risk, risk management, risk communication research and recommended risk communication practices. It does not merely summarize each publication in the risk communication literature, but attempts to synthesize them along the lines of a set of organizing principles. Furthermore, it is not intended to duplicate other guidance manuals (such as Covello et al.`s manual on risk comparison). The source book was developed for the CSEPP in support of the training module on risk communications. Although the examples provided are specific to CSEPP, its use goes beyond that of CSEPP as the findings apply to a broad spectrum of risk communication topics. While the emphasis is on communication in emergency preparedness and response specific to the CSEPP, the materials cover other non-emergency communication settings. 329 refs.

Computer tool to evaluate the cue reactivity of chemically dependent individuals.

Science.gov (United States)

Silva, Meire Luci da; Frère, Annie France; Oliveira, Henrique Jesus Quintino de; Martucci Neto, Helio; Scardovelli, Terigi Augusto

2017-03-01

Anxiety is one of the major influences on the dropout of relapse and treatment of substance abuse treatment. Chemically dependent individuals need (CDI) to be aware of their emotional state in situations of risk during their treatment. Many patients do not agree with the diagnosis of the therapist when considering them vulnerable to environmental stimuli related to drugs. This research presents a cue reactivity detection tool based on a device acquiring physiological signals connected to personal computer. Depending on the variations of the emotional state of the drug addict, alteration of the physiological signals will be detected by the computer tool (CT) which will modify the displayed virtual sets without intervention of the therapist. Developed in 3ds Max® software, the CT is composed of scenarios and objects that are in the habit of marijuana and cocaine dependent individual's daily life. The interaction with the environment is accomplished using a Human-Computer Interface (HCI) that converts incoming physiological signals indicating anxiety state into commands that change the scenes. Anxiety was characterized by the average variability from cardiac and respiratory rate of 30 volunteers submitted stress environment situations. To evaluate the effectiveness of cue reactivity a total of 50 volunteers who were marijuana, cocaine or both dependent were accompanied. Prior to CT, the results demonstrated a poor correlation between the therapists' predictions and those of the chemically dependent individuals. After exposure to the CT, there was a significant increase of 73% in awareness of the risks of relapse. We confirmed the hypothesis that the CT, controlled only by physiological signals, increases the perception of vulnerability to risk situations of individuals with dependence on marijuana, cocaine or both. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Chemical Exposure Assessment Program at Los Alamos National Laboratory: A risk based approach

International Nuclear Information System (INIS)

Stephenson, D.J.

1996-01-01

The University of California Contract And DOE Order 5480.10 require that Los Alamos National Laboratory (LANL) perform health hazard assessments/inventories of all employee workplaces. In response to this LANL has developed the Chemical Exposure Assessment Program. This program provides a systematic risk-based approach to anticipation, recognition, evaluation and control of chemical workplace exposures. Program implementation focuses resources on exposures with the highest risks for causing adverse health effects. Implementation guidance includes procedures for basic characterization, qualitative risk assessment, quantitative validation, and recommendations and reevaluation. Each component of the program is described. It is shown how a systematic method of assessment improves documentation, retrieval, and use of generated exposure information

Status summary of chemical processing development in plutonium-238 supply program

Energy Technology Data Exchange (ETDEWEB)

Collins, Emory D. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Benker, Dennis [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Wham, Robert M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); DePaoli, David W. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Delmau, Laetitia Helene [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Sherman, Steven R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2017-10-01

This document summarizes the status of development of chemical processing in the Plutonium-238 Supply Program (PSP) near the end of Demonstration 1. The objective of the PSP is “to develop, demonstrate, and document a production process that meets program objectives and to prepare for its operation” (Frazier et al. 2016). Success in the effort includes establishing capability using the current infrastructure to produce Np targets for irradiation in Department of Energy research reactors, chemically processing the irradiated targets to separate and purify the produced Pu and transferring the PuO₂ product to Los Alamos National Laboratory (LANL) at an average rate of 1.5 kg/y.

Role of Dependence in Chance-constrained and Robust Programming

Czech Academy of Sciences Publication Activity Database

Houda, Michal

2007-01-01

Roč. 15, č. 4 (2007), s. 111-120 ISSN 0572-3043 R&D Projects: GA ČR GD402/03/H057; GA ČR GA402/07/1113 Institutional research plan: CEZ:AV0Z10750506 Keywords : stochastic programming * robust programming * weak dependence Subject RIV: AH - Economics

Mixed waste chemical compatibility: A testing program for plastic packaging components

International Nuclear Information System (INIS)

Nigrey, P.J.

1995-01-01

The purpose of hazardous and radioactive materials packaging is to enable these materials to be transported without posing a threat to the health or property of the general public. To achieve this aim, regulations in the United States have been written establishing general design requirements for such packagings. While no regulations have been written specifically for mixed waste packaging, regulations for the constituents of mixed wastes, i.e., hazardous and radioactive substances, have been codified by the US Department of Transportation (DOT, 49 CFR 173) and the US Nuclear Regulatory Commission (NRC, 10 CFR 71). The design requirements for both hazardous [49 CFR 173.24 (e)(1)] and radioactive [49 CFR 173.412 (g)] materials packaging specify packaging compatibility, i.e., that the materials of the packaging at sign d any contents be chemically compatible with each other. Furthermore, Type A [49 CFR 173.412 (g)] and Type B (10 CFR 71.43) packaging design requirements stipulate that there be no significant chemical, galvanic, or other reaction between the materials and contents of the package. Based on these requirements, a Chemical Compatibility Testing Program was developed in the Transportation Systems Department at Sandia National Laboratories (SNL). The program attempts to assure any regulatory body that the issue of packaging material compatibility towards hazardous and radioactive materials has been addressed. This program has been described in considerable detail in an internal SNL document, the Chemical Compatibility Test Plan ampersand Procedure Report (Nigrey 1993)

Chemical Potential Dependence of the Dressed-Quark Propagator from an Effective Quark-Quark Interaction

Institute of Scientific and Technical Information of China (English)

ZONG Hong-Shi; PING Jia-Lun; SUN Wei-Min; CHANG Chao-Hsi; WANG Fan

2002-01-01

We exhibit a method for obtaining the low chemical potential dependence of the dressed quark propagatorfrom an effective quark-quark interaction model. Within this approach we explore the chemical potential dependenceof the dressed-quark propagator, which provides a means of determining the behavior of the chiral and deconfinementorder parameters. A comparison with the results of previous researches is given.

Strong dependence of ultracold chemical rates on electric dipole moments

International Nuclear Information System (INIS)

Quemener, Goulven; Bohn, John L.

2010-01-01

We use the quantum threshold laws combined with a classical capture model to provide an analytical estimate of the chemical quenching cross sections and rate coefficients of two colliding particles at ultralow temperatures. We apply this quantum threshold model (QT model) to indistinguishable fermionic polar molecules in an electric field. At ultracold temperatures and in weak electric fields, the cross sections and rate coefficients depend only weakly on the electric dipole moment d induced by the electric field. In stronger electric fields, the quenching processes scale as d 4(L+(1/2)) where L>0 is the orbital angular-momentum quantum number between the two colliding particles. For p-wave collisions (L=1) of indistinguishable fermionic polar molecules at ultracold temperatures, the quenching rate thus scales as d 6 . We also apply this model to pure two-dimensional collisions and find that chemical rates vanish as d -4 for ultracold indistinguishable fermions. This model provides a quick and intuitive way to estimate chemical rate coefficients of reactions occuring with high probability.

Fortran programs for the time-dependent Gross-Pitaevskii equation in a fully anisotropic trap

Science.gov (United States)

Muruganandam, P.; Adhikari, S. K.

2009-10-01

Here we develop simple numerical algorithms for both stationary and non-stationary solutions of the time-dependent Gross-Pitaevskii (GP) equation describing the properties of Bose-Einstein condensates at ultra low temperatures. In particular, we consider algorithms involving real- and imaginary-time propagation based on a split-step Crank-Nicolson method. In a one-space-variable form of the GP equation we consider the one-dimensional, two-dimensional circularly-symmetric, and the three-dimensional spherically-symmetric harmonic-oscillator traps. In the two-space-variable form we consider the GP equation in two-dimensional anisotropic and three-dimensional axially-symmetric traps. The fully-anisotropic three-dimensional GP equation is also considered. Numerical results for the chemical potential and root-mean-square size of stationary states are reported using imaginary-time propagation programs for all the cases and compared with previously obtained results. Also presented are numerical results of non-stationary oscillation for different trap symmetries using real-time propagation programs. A set of convenient working codes developed in Fortran 77 are also provided for all these cases (twelve programs in all). In the case of two or three space variables, Fortran 90/95 versions provide some simplification over the Fortran 77 programs, and these programs are also included (six programs in all). Program summaryProgram title: (i) imagetime1d, (ii) imagetime2d, (iii) imagetime3d, (iv) imagetimecir, (v) imagetimesph, (vi) imagetimeaxial, (vii) realtime1d, (viii) realtime2d, (ix) realtime3d, (x) realtimecir, (xi) realtimesph, (xii) realtimeaxial Catalogue identifier: AEDU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDU_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data

Predicting Rapid Relapse Following Treatment for Chemical Dependence: A Matched-Subjects Design.

Science.gov (United States)

Svanum, Soren; McAdoo, William George

1989-01-01

Persons who underwent residential treatment for chemical dependency were identified as three-month treatment failures (N=52) or successes (N=52). Subjects were matched on Minnesota Multiphasic Personality Inventory (MMPI) scores. Found posttreatment depression, anxiety, and sleep problems strongly related to failure among psychiatric MMPI group;…

Twelfth symposium on biotechnology for fuels and chemicals: Program and abstracts

International Nuclear Information System (INIS)

Scheitlin, F.M.

1990-01-01

This report is the program and abstracts of the twelfth symposium on biotechnology for fuels and chemicals, held on May 7--11, 1990, at Gatlinburg, Tennessee. The symposium, sponsored by the Department of Energy, Oak Ridge National Laboratory, Solar Energy Research Institute, Badger Engineers, Inc., Gas Research Institute, and American Chemical Society, consists of five sessions: Session 1, thermal, chemical, and biological processing; Session 2 and 3, applied biological research; Session 4, bioengineering research; and Session 5, biotechnology, bioengineering, and the solution of environmental problems. It also consists of a poster session of the same five subject categories

Twelfth symposium on biotechnology for fuels and chemicals: Program and abstracts

Energy Technology Data Exchange (ETDEWEB)

Scheitlin, F.M. (ed.)

1990-01-01

This report is the program and abstracts of the twelfth symposium on biotechnology for fuels and chemicals, held on May 7--11, 1990, at Gatlinburg, Tennessee. The symposium, sponsored by the Department of Energy, Oak Ridge National Laboratory, Solar Energy Research Institute, Badger Engineers, Inc., Gas Research Institute, and American Chemical Society, consists of five sessions: Session 1, thermal, chemical, and biological processing; Session 2 and 3, applied biological research; Session 4, bioengineering research; and Session 5, biotechnology, bioengineering, and the solution of environmental problems. It also consists of a poster session of the same five subject categories.

Exhalation of I-131 after radioiodine therapy: time dependence and chemical form

International Nuclear Information System (INIS)

Schomaecker, K.; Fischer, T.; Eschner, W.; Gaidouk, M.I.; Schicha, H.

2001-01-01

Aim: The change of both amount and chemical forms of radioiodine exhaled in the air of rooms with patients on the therapy ward should be investigated depending on radioactivity applied, time after application, and kind of thyroid disease. Methods: The air of ward-rooms of 62 patients with thyroid carcinoma, Graves' Disease, and autonomy which received different therapy doses, was investigated with an portable constant air flow sampler. Different chemical iodine species (organic, elemental, aerosol bound) were collected during 8 hr in various filters until 3 days after application of the radioiodine capsule, according to their chemical form. The radioactivity in the filters was measured with a well counter on defined time points after application. Results: The radioactivity exhaled was between 0,008 and 0,03% related to activity of radioiodine applied. The percentage of radioiodine exhaled related to the activity applied, differed significantly depending on disease and changed as follows: Grave's disease > autonomy > carcinoma. The exhalation of radioiodine became stronger with increasing applied activities and showed an exponential decrease with time. The most part of radioiodine was present in organic bound form. This organic portion decreased with time in favour of the other iodine species. Conclusion: The degree of accumulation of radioiodine orally applied within thyroid seems to be in direct proportion to the extend of its exhalation. Further measurements directly in the breathing air of RIT-patients are necessary, in order to clarify the relationship between degree of thyroid uptake and quantity as well as chemical form of radioiodine exhaled. (orig.) [de

Computer Program for Calculation of Complex Chemical Equilibrium Compositions and Applications II. Users Manual and Program Description. 2; Users Manual and Program Description

Science.gov (United States)

McBride, Bonnie J.; Gordon, Sanford

1996-01-01

This users manual is the second part of a two-part report describing the NASA Lewis CEA (Chemical Equilibrium with Applications) program. The program obtains chemical equilibrium compositions of complex mixtures with applications to several types of problems. The topics presented in this manual are: (1) details for preparing input data sets; (2) a description of output tables for various types of problems; (3) the overall modular organization of the program with information on how to make modifications; (4) a description of the function of each subroutine; (5) error messages and their significance; and (6) a number of examples that illustrate various types of problems handled by CEA and that cover many of the options available in both input and output. Seven appendixes give information on the thermodynamic and thermal transport data used in CEA; some information on common variables used in or generated by the equilibrium module; and output tables for 14 example problems. The CEA program was written in ANSI standard FORTRAN 77. CEA should work on any system with sufficient storage. There are about 6300 lines in the source code, which uses about 225 kilobytes of memory. The compiled program takes about 975 kilobytes.

Computer program determines chemical composition of physical system at equilibrium

Science.gov (United States)

Kwong, S. S.

1966-01-01

FORTRAN 4 digital computer program calculates equilibrium composition of complex, multiphase chemical systems. This is a free energy minimization method with solution of the problem reduced to mathematical operations, without concern for the chemistry involved. Also certain thermodynamic properties are determined as byproducts of the main calculations.

Profile of the chemicals industry in California: Californiaindustries of the future program

Energy Technology Data Exchange (ETDEWEB)

Galitsky, Christina; Worrell, Ernst

2004-06-01

The U.S. Department of Energy (DOE) Office of Industrial Technologies (OIT) established the Industries of the Future (IOF) program to increase energy efficiency, reduce waste production and to improve competitiveness, currently focusing on nine sectors. The IOF is a partnership strategy involving industry, the research community and the government, working together to identify technology needs, promote industrial partnerships and implement joint measures with all partners involved. The State Industries of the Future (SIOF) program delivers the accomplishments of the national Industries of the Future strategy to the local level, to expand the technology opportunities to a larger number of partners and reach smaller businesses and manufacturers that were not initially involved in the IOF effort. The state programs bring together industry, academia, and state agencies to address the important issues confronting industry in the state. These public-private coalitions facilitate industry solutions locally and enhance economic development. California has started a State Industries of the Future effort, in collaboration with the U.S. Department of Energy. The California Energy Commission (CEC) is leading the SIOF program in California, as part of many other programs to improve the energy efficiency and performance of industries in California. The California State IOF program aims to build a network of participants from industry, academia and government in four selected industrial sectors as a basis for the development of a strategic partnership for industrial energy efficient technology in the state. In California the IOF effort focuses petroleum refining, chemical processing, food processing and electronics. As part of this effort, the SIOF program will develop roadmaps for technology development for the selected sectors. On the basis of the roadmap, the program will develop successful projects with co-funding from state and federal government, and promote industry

Community and species-specific responses of wild bees to insect pest control programs applied to a pollinator-dependent crop.

Science.gov (United States)

Tuell, Julianna K; Isaacs, Rufus

2010-06-01

Wild bee conservation is regarded as essential for sustainable production of pollinator-dependent crops, yet little is known about the effects on wild bee communities of typical insect pest management programs used postbloom. We developed an insecticide program risk (IPR) index to quantify the relative risk to wild bees of insecticide programs applied to blueberry fields. This was used to determine the relationship between IPR and the abundance, diversity, and richness of wild bee communities sampled during three successive flowering seasons. In 2 of 3 yr, bee abundance and species richness declined with increasing IPR. Bee diversity declined with IPR in one of 3 yr. These results indicate that wild bee communities are negatively affected by increasingly intensive chemical pest management activities in crop fields and that interyear variability in bee populations has the potential to mask such effects in short-term studies. When several wild bee species were analyzed separately, two of three solitary and one of three social blueberry-foraging species declined with increasing IPR values, suggesting that different life histories and nesting habits may help some bee populations escape the negative effects of insecticides applied after bloom. Pollinator conservation programs aimed strictly at reducing insecticide use may have varying success, depending on the biology of the target bee species. The IPR index provides a standard method to compare pest management programs for their potential effect on wild bee communities, with broad application for use in other agricultural systems.

Modeling of scale-dependent bacterial growth by chemical kinetics approach.

Science.gov (United States)

Martínez, Haydee; Sánchez, Joaquín; Cruz, José-Manuel; Ayala, Guadalupe; Rivera, Marco; Buhse, Thomas

2014-01-01

We applied the so-called chemical kinetics approach to complex bacterial growth patterns that were dependent on the liquid-surface-area-to-volume ratio (SA/V) of the bacterial cultures. The kinetic modeling was based on current experimental knowledge in terms of autocatalytic bacterial growth, its inhibition by the metabolite CO2, and the relief of inhibition through the physical escape of the inhibitor. The model quantitatively reproduces kinetic data of SA/V-dependent bacterial growth and can discriminate between differences in the growth dynamics of enteropathogenic E. coli, E. coli JM83, and Salmonella typhimurium on one hand and Vibrio cholerae on the other hand. Furthermore, the data fitting procedures allowed predictions about the velocities of the involved key processes and the potential behavior in an open-flow bacterial chemostat, revealing an oscillatory approach to the stationary states.

Modeling of Scale-Dependent Bacterial Growth by Chemical Kinetics Approach

Directory of Open Access Journals (Sweden)

Haydee Martínez

2014-01-01

Full Text Available We applied the so-called chemical kinetics approach to complex bacterial growth patterns that were dependent on the liquid-surface-area-to-volume ratio (SA/V of the bacterial cultures. The kinetic modeling was based on current experimental knowledge in terms of autocatalytic bacterial growth, its inhibition by the metabolite CO2, and the relief of inhibition through the physical escape of the inhibitor. The model quantitatively reproduces kinetic data of SA/V-dependent bacterial growth and can discriminate between differences in the growth dynamics of enteropathogenic E. coli, E. coli  JM83, and Salmonella typhimurium on one hand and Vibrio cholerae on the other hand. Furthermore, the data fitting procedures allowed predictions about the velocities of the involved key processes and the potential behavior in an open-flow bacterial chemostat, revealing an oscillatory approach to the stationary states.

Information resources for assessing health effects from chemical exposure: Office of pesticides programs

Energy Technology Data Exchange (ETDEWEB)

Fenner-Crisp, P. [Environmental Protection Agency, Washington, DC (United States)

1990-12-31

The US Environmental Protection Agency (EPA) Office of Pesticide Programs is trying to develop a complete picture of a chemical`s toxicity and exposure profile. It is also important to share information in the office`s files because of pesticides, particularly as a consequence of agricultural use, find their way into places not necessarily intended.

From nuclides to nerve gas: The development of the Chemical Stockpile Emergency Preparedness Exercise Program

International Nuclear Information System (INIS)

Gant, K.S.; Adler, M.V.

1991-01-01

The Army and the Federal Emergency Management Agency established the Chemical Stockpile Emergency Preparedness Program (CSEPP), to improve emergency preparedness around each location storing the nation's aging stockpile of unitary chemical weapons. The CSEPP requires that a series of exercises be conducted at each location on a regular schedule. The CSEPP exercise program drew upon the existing Army and civilian exercises. Merging the exercise traditions of both the communities and installations into a joint exercise program acceptable to both sides and the particular nature of the hazard required a number of adjustments in the usual approaches. 14 refs., 1 fig

Shape-dependent guidance of active Janus particles by chemically patterned surfaces

Science.gov (United States)

Uspal, W. E.; Popescu, M. N.; Tasinkevych, M.; Dietrich, S.

2018-01-01

Self-phoretic chemically active Janus particles move by inducing—via non-equilibrium chemical reactions occurring on their surfaces—changes in the chemical composition of the solution in which they are immersed. This process leads to gradients in chemical composition along the surface of the particle, as well as along any nearby boundaries, including solid walls. Chemical gradients along a wall can give rise to chemi-osmosis, i.e., the gradients drive surface flows which, in turn, drive flow in the volume of the solution. This bulk flow couples back to the particle, and thus contributes to its self-motility. Since chemi-osmosis strongly depends on the molecular interactions between the diffusing molecular species and the wall, the response flow induced and experienced by a particle encodes information about any chemical patterning of the wall. Here, we extend previous studies on self-phoresis of a sphere near a chemically patterned wall to the case of particles with rod-like, elongated shape. We focus our analysis on the new phenomenology potentially emerging from the coupling—which is inoperative for a spherical shape—of the elongated particle to the strain rate tensor of the chemi-osmotic flow. Via detailed numerical calculations, we show that the dynamics of a rod-like particle exhibits a novel ‘edge-following’ steady state: the particle translates along the edge of a chemical step at a steady distance from the step and with a steady orientation. Moreover, within a certain range of system parameters, the edge-following state co-exists with a ‘docking’ state (the particle stops at the step, oriented perpendicular to the step edge), i.e., a bistable dynamics occurs. These findings are rationalized as a consequence of the competition between the fluid vorticity and the rate of strain by using analytical theory based on the point-particle approximation which captures quasi-quantitatively the dynamics of the system.

The Navy/NASA Engine Program (NNEP89): Interfacing the program for the calculation of complex Chemical Equilibrium Compositions (CEC)

Science.gov (United States)

Gordon, Sanford

1991-01-01

The NNEP is a general computer program for calculating aircraft engine performance. NNEP has been used extensively to calculate the design and off-design (matched) performance of a broad range of turbine engines, ranging from subsonic turboprops to variable cycle engines for supersonic transports. Recently, however, there has been increased interest in applications for which NNEP is not capable of simulating, such as the use of alternate fuels including cryogenic fuels and the inclusion of chemical dissociation effects at high temperatures. To overcome these limitations, NNEP was extended by including a general chemical equilibrium method. This permits consideration of any propellant system and the calculation of performance with dissociation effects. The new extended program is referred to as NNEP89.

Pressure dependence of backbone chemical shifts in the model peptides Ac-Gly-Gly-Xxx-Ala-NH2.

Science.gov (United States)

Erlach, Markus Beck; Koehler, Joerg; Crusca, Edson; Kremer, Werner; Munte, Claudia E; Kalbitzer, Hans Robert

2016-06-01

For a better understanding of nuclear magnetic resonance (NMR) detected pressure responses of folded as well as unstructured proteins the availability of data from well-defined model systems are indispensable. In this work we report the pressure dependence of chemical shifts of the backbone atoms (1)H(α), (13)C(α) and (13)C' in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH2 (Xxx one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of these nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The polynomial pressure coefficients B 1 and B 2 are dependent on the type of amino acid studied. The coefficients of a given nucleus show significant linear correlations suggesting that the NMR observable pressure effects in the different amino acids have at least partly the same physical cause. In line with this observation the magnitude of the second order coefficients of nuclei being direct neighbors in the chemical structure are also weakly correlated.

Chemical dependency: an occupational hazard in the field of anaesthesia.

Science.gov (United States)

Ismail, Samina

2010-10-01

The medical personnel are vulnerable to substance abuse and dependence due to ready access to substance of abuse. Addiction is considered as an occupational hazard for those involved in the practice of anaesthesia for the same reason. Substance abuse is defined as a psychosocial biogenetic disease, which results from dynamic interplay between a susceptible host and favourable environment. According to the 5th and the last National Survey on Drug Abuse (NSDA) in 1993 by Pakistan Narcotic Control, there are nearly three million drug dependants in Pakistan, but no data is available to determine the prevalence among medical or anaesthesia personnel. In order to handle the rising trend of chemical abuse, we need to have more surveys and studies on this subject, written policy and educational programme in postgraduate training with proper control and frequent checking of narcotic dispensing. Reporting of drug abuse and rehabilitation of affected doctors are areas which need to be worked upon.

Overview of the French program in chemical separations and transmutation

International Nuclear Information System (INIS)

Baudin, G.

1993-01-01

A long-range effort has begun in France that is aimed at the reduction of the volume and activity level of wastes containing long half-life radionuclides. This effort constitutes the SPIN (SeParations-INcineration) Program which investigates separations techniques that can improve current reprocessing technologies coupled with destruction of long-lived species through transmutation. Removal and destruction of specific radionuclides (e.g., neptunium, americium, technetium, iodine, cesium, and strontium) will be emphasized. Advanced solvent extraction chemistry focusing, for example, on development and implementation of diamides for actinide-lanthanide separations constitutes an important component of the SPIN program. The second component of the program focuses on inventory reductions through transmutation of such long-lived nuclides in fast reactor systems (Super Phenix). Accelerator-based systems are also being evaluated as a possible long-term option. Both of these components of the SPIN program are aimed at further reduction of the potential radiotoxicity and radiological impact of high-level wastes destined for geological storage. In this presentation, major activities of the SPIN Program will be described with emphasis on activities related to advanced chemical separations

Risk management programs in the chemical industry from Bhopal onward

International Nuclear Information System (INIS)

Cramer, J.J.; Greenberg, H.R.

1992-01-01

Chemical process safety has long been a consideration in industry but the tragedy at Bhopal in late 1984 resulted in significantly increased attention from industry, government, and the public. Whereas Bhopal had a major effect on regulations in the US, two earlier, highly publicized accidents affected regulations in the United Kingdom and Europe. A 1974 cyclohexane explosion at a chemical manufacturing plant in Flixborough, England, caused a number of fatalities, while a 1976 runaway reaction at a chemical works near Sevesco, Italy, contaminated surrounding farmland and water supplies with dioxin. Although the public's interest can be fickle, the residual concern from all these incidents has been sufficient to affect important regulatory and industry initiatives in the US and abroad. The development of the most important of the US initiatives are reviewed here. Common elements in various process safety management programs are noted and the latest regulatory developments reported. Application can be made to the nuclear industry

Fast and Cache-Oblivious Dynamic Programming with Local Dependencies

DEFF Research Database (Denmark)

Bille, Philip; Stöckel, Morten

2012-01-01

are widely used in bioinformatics to compare DNA and protein sequences. These problems can all be solved using essentially the same dynamic programming scheme over a two-dimensional matrix, where each entry depends locally on at most 3 neighboring entries. We present a simple, fast, and cache......-oblivious algorithm for this type of local dynamic programming suitable for comparing large-scale strings. Our algorithm outperforms the previous state-of-the-art solutions. Surprisingly, our new simple algorithm is competitive with a complicated, optimized, and tuned implementation of the best cache-aware algorithm...

Computer program for calculation of complex chemical equilibrium compositions and applications. Part 1: Analysis

Science.gov (United States)

Gordon, Sanford; Mcbride, Bonnie J.

1994-01-01

This report presents the latest in a number of versions of chemical equilibrium and applications programs developed at the NASA Lewis Research Center over more than 40 years. These programs have changed over the years to include additional features and improved calculation techniques and to take advantage of constantly improving computer capabilities. The minimization-of-free-energy approach to chemical equilibrium calculations has been used in all versions of the program since 1967. The two principal purposes of this report are presented in two parts. The first purpose, which is accomplished here in part 1, is to present in detail a number of topics of general interest in complex equilibrium calculations. These topics include mathematical analyses and techniques for obtaining chemical equilibrium; formulas for obtaining thermodynamic and transport mixture properties and thermodynamic derivatives; criteria for inclusion of condensed phases; calculations at a triple point; inclusion of ionized species; and various applications, such as constant-pressure or constant-volume combustion, rocket performance based on either a finite- or infinite-chamber-area model, shock wave calculations, and Chapman-Jouguet detonations. The second purpose of this report, to facilitate the use of the computer code, is accomplished in part 2, entitled 'Users Manual and Program Description'. Various aspects of the computer code are discussed, and a number of examples are given to illustrate its versatility.

The chemical stockpile intergovernmental consultation program: Lessons for HLW public involvement

International Nuclear Information System (INIS)

Feldman, D.L.

1991-01-01

This paper assesses the appropriateness of the US Army's Chemical Stockpile Disposal Program's (CSDP) Intergovernmental Consultation and Coordination Boards (ICCBs) as models for incorporating public concerns in the future siting of HLW repositories by DOE. ICCB structure, function, and implementation are examined, along with other issues relevant to the HLW context. 27 refs

Program VODAM for treatment of mineral physico-chemical data, with a special application to the uranium case

International Nuclear Information System (INIS)

Santoma Juncadella, L.

1972-01-01

The VODAM program is written in FORTRAN IV language and makes a physico-chemical analysis of waters, for an element or a number of them, under investigation. A thermodynamical data files is incorporated, and is useful for a low temperature range. It is the basic nucleus for a series of programs of physico-chemical interpretation of hydrogeochemical data and automatic construction of equilibrium diagrams. (Author) 13 refs

Temperature and baryon-chemical-potential-dependent bag pressure for a deconfining phase transition

International Nuclear Information System (INIS)

Patra, B.K.; Singh, C.P.

1996-01-01

We explore the consequences of a bag model developed by Leonidov et al. for the deconfining phase transition in which the bag pressure is made to depend on the temperature and baryon chemical potential in order to ensure the entropy and baryon number conservation at the phase boundary together with the Gibbs construction for an equilibrium phase transition. We show that the bag pressure thus obtained yields an anomalous increasing behavior with the increasing baryon chemical potential at a fixed temperature which defies a physical interpretation. We demonstrate that the inclusion of the perturbative interactions in the QGP phase removes this difficulty. Further consequences of the modified bag pressure are discussed. copyright 1996 The American Physical Society

Flow of chemically reactive magneto Cross nanoliquid with temperature-dependent conductivity

Science.gov (United States)

Hayat, Tasawar; Ullah, Ikram; Waqas, Muhammad; Alsaedi, Ahmed

2018-05-01

Influence of temperature-dependent thermal conductivity on MHD flow of Cross nanoliquid bounded by a stretched sheet is explored. The combined feature of Brownian motion and thermophoresis in nanoliquid modeling is retained. In addition, the attributes of zero mass flux at sheet are imposed. First-order chemical reaction is retained. The resulting problems are numerically computed. Plots and tabulated values are presented and examined. It is figured out that larger thermophoretic diffusion and thermal conductivity significantly rise the thermal field, whereas opposite situation is seen for heat transfer rate.

LJUNGSKILE 1.0 A Computer Program for Investigation of Uncertainties in Chemical Speciation

International Nuclear Information System (INIS)

Ekberg, Christian; Oedegaard-Jensen, Arvid

2002-11-01

In analysing the long-term safety of nuclear waste disposal, there is a need to investigate uncertainties in chemical speciation calculations. Chemical speciation is of importance in evaluating the solubility of radionuclides, the chemical degradation of engineering materials, and chemical processes controlling groundwater composition. The uncertainties in chemical speciation may for instance be related to uncertainties in thermodynamic data, the groundwater composition, or the extrapolation to the actual temperature and ionic strength. The magnitude of such uncertainties and its implications are seldom explicitly evaluated in any detail. Commonly available chemical speciation programmes normally do not have a build-in option to include uncertainty ranges. The program developed within this project has the capability of incorporating uncertainty ranges in speciation calculations and can be used for graphical presentation of uncertainty ranges for dominant species. The program should be regarded as a starting point for assessing uncertainties in chemical speciation, since it is not yet comprehensive in its capabilities. There may be limitations in its usefulness to address various geochemical problems. The LJUNGSKILE code allows the user to select two approaches: the Monte Carlo (MC) approach and the Latin Hypercube Sampling (LHS). LHS allows to produce a satisfactory statistics with a minimum of CPU time. It is, in general, possible to do a simple theoretical speciation calculation within seconds. There are, admittedly, alternatives to LHS and there is criticism towards the uncritical use of LHS output because commonly correlation between some of the input variables exists. LHS, like MC, is not capable to take these correlations into account. Such a correlation can, i.e. exist between the pH of a solution and the partial pressure of CO 2 : higher pH solutions may absorb larger amounts of CO 2 and can reduce the CO 2 partial pressure. It is therefore of advantage to

Pressure dependence of backbone chemical shifts in the model peptides Ac-Gly-Gly-Xxx-Ala-NH{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Erlach, Markus Beck; Koehler, Joerg [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany); Crusca, Edson [University of São Paulo, Physics Institute of São Carlos (Brazil); Kremer, Werner [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany); Munte, Claudia E. [University of São Paulo, Physics Institute of São Carlos (Brazil); Kalbitzer, Hans Robert, E-mail: hans-robert.kalbitzer@biologie.uni-regensburg.de [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany)

2016-06-15

For a better understanding of nuclear magnetic resonance (NMR) detected pressure responses of folded as well as unstructured proteins the availability of data from well-defined model systems are indispensable. In this work we report the pressure dependence of chemical shifts of the backbone atoms {sup 1}H{sup α}, {sup 13}C{sup α} and {sup 13}C′ in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH{sub 2} (Xxx one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of these nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The polynomial pressure coefficients B{sub 1} and B{sub 2} are dependent on the type of amino acid studied. The coefficients of a given nucleus show significant linear correlations suggesting that the NMR observable pressure effects in the different amino acids have at least partly the same physical cause. In line with this observation the magnitude of the second order coefficients of nuclei being direct neighbors in the chemical structure are also weakly correlated.Graphical Abstract.

IMPLEMENTATION OF A SAFETY PROGRAM FOR THE WORK ACCIDENTS’ CONTROL. A CASE STUDY IN THE CHEMICAL INDUSTRY

Directory of Open Access Journals (Sweden)

Edison Cesar de Faria Nogueira

2015-03-01

Full Text Available This article presents a case study related to the implementation of a Work Safety Program in a chemical industry, based on the Process Safety Program, PSP, of a huge energy company. The research was applied, exploratory, qualitative and with and data collection method through documentary and bibliographical research. There will be presented the main practices adopted in order to make the Safety Program a reality inside a chemical industry, its results and contributions for its better development. This paper proposes the implementation of a Safety Program must be preceded by a diagnosis of occupational safety and health management system and with constant critical analysis in order to make the necessary adjustments.

Dependent Types for Multi-Rate Flows in Synchronous Programming

Directory of Open Access Journals (Sweden)

William Blair

2017-02-01

Full Text Available Synchronous programming languages emerged in the 1980s as tools for implementing reactive systems, which interact with events from physical environments and often must do so under strict timing constraints. In this report, we encode inside ATS various real-time primitives in an experimental synchronous language called Prelude, where ATS is a statically typed language with an ML-like functional core that supports both dependent types (of DML-style and linear types. We show that the verification requirements imposed on these primitives can be formally expressed in terms of dependent types in ATS. Moreover, we modify the Prelude compiler to automatically generate ATS code from Prelude source. This modified compiler allows us to solely rely on typechecking in ATS to discharge proof obligations originating from the need to typecheck Prelude code. Whereas ATS is typically used as a general purpose programming language, we hereby demonstrate that it can also be conveniently used to support some forms of advanced static checking in languages equipped with less expressive types.

CHMTRNS, Non-Equilibrium Chemical Transport Code

International Nuclear Information System (INIS)

Noorishad, J.; Carnahan, C.L.; Benson, L.V.

1998-01-01

1 - Description of program or function: CHMTRNS simulates solute transport for steady one-dimensional fluid flow by convection and diffusion or dispersion in a saturated porous medium based on the assumption of local chemical equilibrium. The chemical interactions included in the model are aqueous-phase complexation, solid-phase ion exchange of bare ions and complexes using the surface complexation model, and precipitation or dissolution of solids. The program can simulate the kinetic dissolution or precipitation for calcite and silica as well as irreversible dissolution of glass. Thermodynamic parameters are temperature dependent and are coupled to a companion heat transport simulator; thus, the effects of transient temperature conditions can be considered. Options for oxidation-reduction (redox) and C-13 fractionation as well as non-isothermal conditions are included. 2 - Method of solution: The governing equations for both reactive chemical and heat transport are discretized in time and space. For heat transport, the Crank-Nicolson approximation is used in conjunction with a LU decomposition and backward substitution solution procedure. To deal with the strong nonlinearity of the chemical transport equations, a generalized Newton-Raphson method is used

CRITIC2: A program for real-space analysis of quantum chemical interactions in solids

Science.gov (United States)

Otero-de-la-Roza, A.; Johnson, Erin R.; Luaña, Víctor

2014-03-01

We present CRITIC2, a program for the analysis of quantum-mechanical atomic and molecular interactions in periodic solids. This code, a greatly improved version of the previous CRITIC program (Otero-de-la Roza et al., 2009), can: (i) find critical points of the electron density and related scalar fields such as the electron localization function (ELF), Laplacian, … (ii) integrate atomic properties in the framework of Bader’s Atoms-in-Molecules theory (QTAIM), (iii) visualize non-covalent interactions in crystals using the non-covalent interactions (NCI) index, (iv) generate relevant graphical representations including lines, planes, gradient paths, contour plots, atomic basins, … and (v) perform transformations between file formats describing scalar fields and crystal structures. CRITIC2 can interface with the output produced by a variety of electronic structure programs including WIEN2k, elk, PI, abinit, Quantum ESPRESSO, VASP, Gaussian, and, in general, any other code capable of writing the scalar field under study to a three-dimensional grid. CRITIC2 is parallelized, completely documented (including illustrative test cases) and publicly available under the GNU General Public License. Catalogue identifier: AECB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECB_v2_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: yes No. of lines in distributed program, including test data, etc.: 11686949 No. of bytes in distributed program, including test data, etc.: 337020731 Distribution format: tar.gz Programming language: Fortran 77 and 90. Computer: Workstations. Operating system: Unix, GNU/Linux. Has the code been vectorized or parallelized?: Shared-memory parallelization can be used for most tasks. Classification: 7.3. Catalogue identifier of previous version: AECB_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 157 Nature of problem: Analysis of quantum-chemical

Practical Programming with Higher-Order Encodings and Dependent Types

DEFF Research Database (Denmark)

Poswolsky, Adam; Schürmann, Carsten

2008-01-01

, tedious, and error-prone. In this paper, we describe the underlying calculus of Delphin. Delphin is a fully implemented functional-programming language supporting reasoning over higher-order encodings and dependent types, while maintaining the benefits of HOAS. More specifically, just as representations...... for instantiation from those that will remain uninstantiated, utilizing a variation of Miller and Tiu’s ∇-quantifier [1]....

The incidence and experience of rape among chemically dependent women.

Science.gov (United States)

Teets, J M

1997-01-01

This descriptive study investigated the incidence and experience of rape among chemically dependent women. Sixty women in a residential treatment facility were interviewed about sexual trauma they had experienced in their lives. In this sample 73% had been raped, and 45% had been raped more than once. The stories of rape were classified in five categories: rape while in the context of using, when too high to resist, while prostituting, by a significant other, and by a family member. Some 35% of the rapist described were friends of the women with whom they were using drugs. Only 20% of the rapes were reported to the police. Clinical implications for treatment of addicted women who are also survivors of violence is discussed.

pH-Dependent spin state population and 19F NMR chemical shift via remote ligand protonation in an iron(ii) complex.

Science.gov (United States)

Gaudette, Alexandra I; Thorarinsdottir, Agnes E; Harris, T David

2017-11-30

An Fe II complex that features a pH-dependent spin state population, by virtue of a variable ligand protonation state, is described. This behavior leads to a highly pH-dependent 19 F NMR chemical shift with a sensitivity of 13.9(5) ppm per pH unit at 37 °C, thereby demonstrating the potential utility of the complex as a 19 F chemical shift-based pH sensor.

Temperature dependent thermoelectric properties of chemically derived gallium zinc oxide thin films

KAUST Repository

Barasheed, Abeer Z.; Sarath Kumar, S. R.; Alshareef, Husam N.

2013-01-01

In this study, the temperature dependent thermoelectric properties of sol-gel prepared ZnO and 3% Ga-doped ZnO (GZO) thin films have been explored. The power factor of GZO films, as compared to ZnO, is improved by nearly 17% at high temperature. A stabilization anneal, prior to thermoelectric measurements, in a strongly reducing Ar/H2 (95/5) atmosphere at 500°C was found to effectively stabilize the chemically derived films, practically eliminating hysteresis during thermoelectric measurements. Subtle changes in the thermoelectric properties of stabilized films have been correlated to oxygen vacancies and excitonic levels that are known to exist in ZnO-based thin films. The role of Ga dopants and defects, formed upon annealing, in driving the observed complex temperature dependence of the thermoelectric properties is discussed. © The Royal Society of Chemistry 2013.

Surface-dependent chemical equilibrium constants and capacitances for bare and 3-cyanopropyldimethylchlorosilane coated silica nanochannels

DEFF Research Database (Denmark)

Andersen, Mathias Bækbo; Frey, Jared; Pennathur, Sumita

2011-01-01

, and pK+ are constant and independent of surface composition. Our theoretical model consists of three parts: (i) a chemical equilibrium model of the bare or coated wall, (ii) a chemical equilibrium model of the buffered bulk electrolyte, and (iii) a self-consistent Gouy–Chapman–Stern triple-layer model...... of the electrochemical double layer coupling these two equilibrium models. To validate our model, we used both pH-sensitive dye-based capillary filling experiments as well as electro-osmotic current-monitoring measurements. Using our model we predict the dependence of ζ potential, surface charge density, and capillary...

Dependence of radioprotective effect of chemical modifying agents on their intracellular concentrations

International Nuclear Information System (INIS)

Eidus, L.K.; Korystov, Y.N.; Kublik, L.N.; Vexler, A.M.

1982-01-01

Regularities of the radioprotective effect of chemical modifying agents cysteamine, caffeine benzoate, thioglycolic acid, and caffeine, all weak electrolytes, have been studied in cultured Chinese hamster cells. Efficiency of protection is shown to be dependent on pH and concentrations of the drug inside the cells and in the medium. Based on the theory of the dissociation of weak electrolytes and their distribution between the cells and the medium a strong correlation between the efficiency of modification of the radiation response and intracellular concentration of a modifying agent is shown. (author)

A Programming Model for Massive Data Parallelism with Data Dependencies

International Nuclear Information System (INIS)

Cui, Xiaohui; Mueller, Frank; Potok, Thomas E.; Zhang, Yongpeng

2009-01-01

Accelerating processors can often be more cost and energy effective for a wide range of data-parallel computing problems than general-purpose processors. For graphics processor units (GPUs), this is particularly the case when program development is aided by environments such as NVIDIA s Compute Unified Device Architecture (CUDA), which dramatically reduces the gap between domain-specific architectures and general purpose programming. Nonetheless, general-purpose GPU (GPGPU) programming remains subject to several restrictions. Most significantly, the separation of host (CPU) and accelerator (GPU) address spaces requires explicit management of GPU memory resources, especially for massive data parallelism that well exceeds the memory capacity of GPUs. One solution to this problem is to transfer data between the GPU and host memories frequently. In this work, we investigate another approach. We run massively data-parallel applications on GPU clusters. We further propose a programming model for massive data parallelism with data dependencies for this scenario. Experience from micro benchmarks and real-world applications shows that our model provides not only ease of programming but also significant performance gains

A System Analysis of the Recruitment and Retention Problems Associated with the Program Manager for Chemical Demilitarization Organization

National Research Council Canada - National Science Library

Gottschalk, Laurence

2001-01-01

The primary purpose of this thesis is to investigate the problems of retaining qualified personnel in the Program Manager for Chemical Demilitarization organization through the end date of the program...

Substance use, symptom, and employment outcomes of persons with a workplace mandate for chemical dependency treatment.

Science.gov (United States)

Weisner, Constance; Lu, Yun; Hinman, Agatha; Monahan, John; Bonnie, Richard J; Moore, Charles D; Chi, Felicia W; Appelbaum, Paul S

2009-05-01

This study examined the role of workplace mandates to chemical dependency treatment in treatment adherence, alcohol and drug abstinence, severity of employment problems, and severity of psychiatric problems. The sample included 448 employed members of a private, nonprofit U.S. managed care health plan who entered chemical dependency treatment with a workplace mandate (N=75) or without one (N=373); 405 of these individuals were followed up at one year (N=70 and N=335, respectively), and 362 participated in a five-year follow up (N=60 and N=302, respectively). Propensity scores predicting receipt of a workplace mandate were calculated. Logistic regression and ordinary least-squares regression were used to predict length of stay in chemical dependency treatment, alcohol and drug abstinence, and psychiatric and employment problem severity at one and five years. Overall, participants with a workplace mandate had one- and five-year outcomes similar to those without such a mandate. Having a workplace mandate also predicted longer treatment stays and improvement in employment problems. When other factors related to outcomes were controlled for, having a workplace mandate predicted abstinence at one year, with length of stay as a mediating variable. Workplace mandates can be an effective mechanism for improving work performance and other outcomes. Study participants who had a workplace mandate were more likely than those who did not have a workplace mandate to be abstinent at follow-up, and they did as well in treatment, both short and long term. Pressure from the workplace likely gets people to treatment earlier and provides incentives for treatment adherence.

Voltage and partial pressure dependent defect chemistry in (La,Sr)FeO3-δ thin films investigated by chemical capacitance measurements.

Science.gov (United States)

Schmid, Alexander; Rupp, Ghislain M; Fleig, Jürgen

2018-05-03

La0.6Sr0.4FeO3-δ (LSF) thin films of different thickness were prepared by pulsed laser deposition on yttria stabilized zirconia (YSZ) and characterized by using three electrode impedance spectroscopy. Electrochemical film capacitance was analyzed in relation to oxygen partial pressure (0.25 mbar to 1 bar), DC polarization (0 m to -600 m) and temperature (500 to 650 °C). For most measurement parameters, the chemical bulk capacitance dominates the overall capacitive properties and the corresponding defect chemical state depends solely on the oxygen chemical potential inside the film, independent of atmospheric oxygen pressure and DC polarization. Thus, defect chemical properties (defect concentrations and defect formation enthalpies) could be deduced from such measurements. Comparison with LSF defect chemical bulk data from the literature showed good agreement for vacancy formation energies but suggested larger electronic defect concentrations in the films. From thickness-dependent measurements at lower oxygen chemical potentials, an additional capacitive contribution could be identified and attributed to the LSF|YSZ interface. Deviations from simple chemical capacitance models at high pressures are most probably due to defect interactions.

User's manual of BISHOP. A Bi-Phase, Sodium-Hydrogen-Oxygen system, chemical equilibrium calculation program

International Nuclear Information System (INIS)

Okano, Yasushi; Yamaguchi, Akira

2001-07-01

In an event of sodium leakage in liquid metal fast breeder reactors, liquid sodium flows out of piping, and droplet combustion might occur under a certain environmental condition. The combustion heat and reaction products should be evaluated in the sodium fire analysis codes for investigating the influence of the sodium leak age and fire incident. In order to analyze the reaction heat and products, the multi-phase chemical equilibrium calculation program for a sodium, oxygen and hydrogen system has been developed. The developed numerical program is named BISHOP, which denotes 'Bi-Phase, Sodium-Hydrogen-Oxygen, Chemical Equilibrium Calculation Program'. The Gibbs free energy minimization method is used because of the following advantages. Chemical species are easily added and changed. A variety of thermodynamic states, such as isothermal and isentropic changes, can be dealt with in addition to constant temperature and pressure processes. In applying the free energy minimization method to solve the multi-phase sodium reaction system, three new numerical calculation techniques are developed. One is theoretical simplification of phase description in equation system, the other is to extend the Gibbs free energy minimization method to a multi-phase system, and the last is to establish the efficient search for the minimum value. The reaction heat and products at the equilibrium state can be evaluated from the initial conditions, such as temperature, pressure and reactants, using BISHOP. This report describes the thermochemical basis of chemical equilibrium calculations, the system of equations, simplification models, and the procedure to prepare input data and usage of BISHOP. (author)

The electrical properties of low pressure chemical vapor deposition Ga doped ZnO thin films depending on chemical bonding configuration

Energy Technology Data Exchange (ETDEWEB)

Jung, Hanearl [School of Electrical and Electronic Engineering, Yonsei University, 50 Yonsei-ro, Seodaemun-gu, Seoul 120-749 (Korea, Republic of); Kim, Doyoung [School of Electrical and Electronic Engineering, Ulsan College, 57 Daehak-ro, Nam-gu, Ulsan 680-749 (Korea, Republic of); Kim, Hyungjun, E-mail: hyungjun@yonsei.ac.kr [School of Electrical and Electronic Engineering, Yonsei University, 50 Yonsei-ro, Seodaemun-gu, Seoul 120-749 (Korea, Republic of)

2014-04-01

Highlights: • Undoped and Ga doped ZnO thin films were deposited using DEZ and TMGa. • Effects of Ga doping using TMGa in Ga doped ZnO were investigated. • Degraded properties from excessive doping were analyzed using chemical bondings. - Abstract: The electrical and chemical properties of low pressure chemical vapor deposition (LP-CVD) Ga doped ZnO (ZnO:Ga) films were systematically investigated using Hall measurement and X-ray photoemission spectroscopy (XPS). Diethylzinc (DEZ) and O{sub 2} gas were used as precursor and reactant gas, respectively, and trimethyl gallium (TMGa) was used as a Ga doping source. Initially, the electrical properties of undoped LP-CVD ZnO films depending on the partial pressure of DEZ and O{sub 2} ratio were investigated using X-ray diffraction (XRD) by changing partial pressure of DEZ from 40 to 140 mTorr and that of O{sub 2} from 40 to 80 mTorr. The resistivity was reduced by Ga doping from 7.24 × 10{sup −3} Ω cm for undoped ZnO to 2.05 × 10{sup −3} Ω cm for Ga doped ZnO at the TMG pressure of 8 mTorr. The change of electric properties of Ga doped ZnO with varying the amount of Ga dopants was systematically discussed based on the structural crystallinity and chemical bonding configuration, analyzed by XRD and XPS, respectively.

AICD -- Advanced Industrial Concepts Division Biological and Chemical Technologies Research Program. 1993 Annual summary report

Energy Technology Data Exchange (ETDEWEB)

Petersen, G.; Bair, K.; Ross, J. [eds.

1994-03-01

The annual summary report presents the fiscal year (FY) 1993 research activities and accomplishments for the United States Department of Energy (DOE) Biological and Chemical Technologies Research (BCTR) Program of the Advanced Industrial Concepts Division (AICD). This AICD program resides within the Office of Industrial Technologies (OIT) of the Office of Energy Efficiency and Renewable Energy (EE). The annual summary report for 1993 (ASR 93) contains the following: A program description (including BCTR program mission statement, historical background, relevance, goals and objectives), program structure and organization, selected technical and programmatic highlights for 1993, detailed descriptions of individual projects, a listing of program output, including a bibliography of published work, patents, and awards arising from work supported by BCTR.

Enabling Requirements-Based Programming for Highly-Dependable Complex Parallel and Distributed Systems

Science.gov (United States)

Hinchey, Michael G.; Rash, James L.; Rouff, Christopher A.

2005-01-01

The manual application of formal methods in system specification has produced successes, but in the end, despite any claims and assertions by practitioners, there is no provable relationship between a manually derived system specification or formal model and the customer's original requirements. Complex parallel and distributed system present the worst case implications for today s dearth of viable approaches for achieving system dependability. No avenue other than formal methods constitutes a serious contender for resolving the problem, and so recognition of requirements-based programming has come at a critical juncture. We describe a new, NASA-developed automated requirement-based programming method that can be applied to certain classes of systems, including complex parallel and distributed systems, to achieve a high degree of dependability.

Dependent failure analysis research for the US NRC Risk Methods Integration and Evaluation Program

International Nuclear Information System (INIS)

Bohn, M.P.; Stack, D.W.; Campbell, D.J.; Rooney, J.J.; Rasmuson, D.M.

1985-01-01

The Risk Methods Integration and Evaluation Program (RMIEP), which is being performed for the Nuclear Regulatory Commission by Sandia National Laboratories, has the goals of developing new risk assessment methods and integrating the new and existing methods in a uniform procedure for performing an in-depth probabilistic risk assessment (PRA) with consistent levels of analysis for internal, external, and dependent failure scenarios. An important part of RMIEP is the recognition of the crucial importance of dependent common cause failures (CCFs) and the pressing need to develop effective methods for analyzing CCFs as part of a PRA. The NRC-sponsored Integrated Dependent Failure Methodology Program at Sandia is addressing this need. This paper presents a preliminary approach for analyzing CCFs as part of a PRA. A nine-step procedure for efficiently screening and analyzing dependent failure scenarios is presented, and each step is discussed

Substance Use, Symptom, and Employment Outcomes of Persons With a Workplace Mandate for Chemical Dependency Treatment

Science.gov (United States)

Weisner, Constance; Lu, Yun; Hinman, Agatha; Monahan, John; Bonnie, Richard J.; Moore, Charles D.; Chi, Felicia W.; Appelbaum, Paul S.

2010-01-01

Objective This study examined the role of workplace mandates to chemical dependency treatment in treatment adherence, alcohol and drug abstinence, severity of employment problems, and severity of psychiatric problems. Methods The sample included 448 employed members of a private, nonprofit U.S. managed care health plan who entered chemical dependency treatment with a workplace mandate (N=75) or without one (N=373); 405 of these individuals were followed up at one year (N=70 and N=335, respectively), and 362 participated in a five-year follow up (N=60 and N=302, respectively). Propensity scores predicting receipt of a workplace mandate were calculated. Logistic regression and ordinary least-squares regression were used to predict length of stay in chemical dependency treatment, alcohol and drug abstinence, and psychiatric and employment problem severity at one and five years. Results Overall, participants with a workplace mandate had one- and five-year outcomes similar to those without such a mandate. Having a workplace mandate also predicted longer treatment stays and improvement in employment problems. When other factors related to outcomes were controlled for, having a workplace mandate predicted abstinence at one year, with length of stay as a mediating variable. Conclusions Workplace mandates can be an effective mechanism for improving work performance and other outcomes. Study participants who had a workplace mandate were more likely than those who did not have a workplace mandate to be abstinent at follow-up, and they did as well in treatment, both short and long term. Pressure from the workplace likely gets people to treatment earlier and provides incentives for treatment adherence. PMID:19411353

Programming chemical kinetics: engineering dynamic reaction networks with DNA strand displacement

Science.gov (United States)

Srinivas, Niranjan

Over the last century, the silicon revolution has enabled us to build faster, smaller and more sophisticated computers. Today, these computers control phones, cars, satellites, assembly lines, and other electromechanical devices. Just as electrical wiring controls electromechanical devices, living organisms employ "chemical wiring" to make decisions about their environment and control physical processes. Currently, the big difference between these two substrates is that while we have the abstractions, design principles, verification and fabrication techniques in place for programming with silicon, we have no comparable understanding or expertise for programming chemistry. In this thesis we take a small step towards the goal of learning how to systematically engineer prescribed non-equilibrium dynamical behaviors in chemical systems. We use the formalism of chemical reaction networks (CRNs), combined with mass-action kinetics, as our programming language for specifying dynamical behaviors. Leveraging the tools of nucleic acid nanotechnology (introduced in Chapter 1), we employ synthetic DNA molecules as our molecular architecture and toehold-mediated DNA strand displacement as our reaction primitive. Abstraction, modular design and systematic fabrication can work only with well-understood and quantitatively characterized tools. Therefore, we embark on a detailed study of the "device physics" of DNA strand displacement (Chapter 2). We present a unified view of strand displacement biophysics and kinetics by studying the process at multiple levels of detail, using an intuitive model of a random walk on a 1-dimensional energy landscape, a secondary structure kinetics model with single base-pair steps, and a coarse-grained molecular model that incorporates three-dimensional geometric and steric effects. Further, we experimentally investigate the thermodynamics of three-way branch migration. Our findings are consistent with previously measured or inferred rates for

Chemical profiling of chemical warfare agents for forensic purposes

NARCIS (Netherlands)

Noort, D.; Reuver, L.P.J. de; Fidder, A.; Tromp, M.; Verschraagen, M.

2010-01-01

A program has been initiated towards the chemical profiling of chemical warfare agents, in order to support forensic investigations towards synthesis routes, production sites and suspect chemical suppliers. Within the first stage of the project various chemical warfare agents (VX, sulfur mustard,

Time-dependent effect of composted tannery sludge on the chemical and microbial properties of soil.

Science.gov (United States)

de Sousa, Ricardo Silva; Santos, Vilma Maria; de Melo, Wanderley Jose; Nunes, Luis Alfredo Pinheiro Leal; van den Brink, Paul J; Araújo, Ademir Sérgio Ferreira

2017-12-01

Composting has been suggested as an efficient method for tannery sludge recycling before its application to the soil. However, the application of composted tannery sludge (CTS) should be monitored to evaluate its effect on the chemical and microbial properties of soil. This study evaluated the time-dependent effect of CTS on the chemical and microbial properties of soil. CTS was applied at 0, 2.5, 5, 10, and 20 Mg ha -1 and the soil chemical and microbial properties were evaluated at 0, 45, 75, 150, and 180 days. Increased CTS rates increased the levels of Ca, Cr, and Mg. While Soil pH, organic C, and P increased with the CTS rates initially, this effect decreased over time. Soil microbial biomass, respiration, metabolic quotient, and dehydrogenase increased with the application of CTS, but decreased over time. Analysis of the Principal Response Curve showed a significant effect of CTS rate on the chemical and microbial properties of the soil over time. The weight of each variable indicated that all soil properties, except β-glucosidase, dehydrogenase and microbial quotient, increased due to the CTS application. However, the highest weights were found for Cr, pH, Ca, P, phosphatase and total organic C. The application of CTS in the soil changed the chemical and microbial properties over time, indicating Cr, pH, Ca, phosphatase, and soil respiration as the more responsive chemical and microbial variables by CTS application.

A Simple Method to Calculate the Temperature Dependence of the Gibbs Energy and Chemical Equilibrium Constants

Science.gov (United States)

Vargas, Francisco M.

2014-01-01

The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…

Nuclear and Chemical Weapons and Materiel: Chemical Surety

National Research Council Canada - National Science Library

2001-01-01

.... It has been revised to update responsibilities, Personnel Reliability Program (PRP) procedures, transportation policies, chemical event notification, chemical accident or incident response and assistance (CAIRA...

Voltage and partial pressure dependent defect chemistry in (La,Sr)FeO3–δ thin films investigated by chemical capacitance measurements

Science.gov (United States)

Rupp, Ghislain M.; Fleig, Jürgen

2018-01-01

La0.6Sr0.4FeO3–δ (LSF) thin films of different thickness were prepared by pulsed laser deposition on yttria stabilized zirconia (YSZ) and characterized by using three electrode impedance spectroscopy. Electrochemical film capacitance was analyzed in relation to oxygen partial pressure (0.25 mbar to 1 bar), DC polarization (0 m to –600 m) and temperature (500 to 650 °C). For most measurement parameters, the chemical bulk capacitance dominates the overall capacitive properties and the corresponding defect chemical state depends solely on the oxygen chemical potential inside the film, independent of atmospheric oxygen pressure and DC polarization. Thus, defect chemical properties (defect concentrations and defect formation enthalpies) could be deduced from such measurements. Comparison with LSF defect chemical bulk data from the literature showed good agreement for vacancy formation energies but suggested larger electronic defect concentrations in the films. From thickness-dependent measurements at lower oxygen chemical potentials, an additional capacitive contribution could be identified and attributed to the LSF|YSZ interface. Deviations from simple chemical capacitance models at high pressures are most probably due to defect interactions. PMID:29671421

Wet-etch sequence optimisation incorporating time dependent chemical maintenance

NARCIS (Netherlands)

Kruif, B.J. de

2015-01-01

Wafer fabrication is the major cost contributor in semiconductor manufacturing. One of the steps in the fabrication is the removal of exposed layers in an automatic wet-etch station with chemicals. In time, these chemicals get polluted and their effectiveness decreases. Therefore, the chemicals in

Role of Mecp2 in Experience-Dependent Epigenetic Programming

Directory of Open Access Journals (Sweden)

Christoph A. Zimmermann

2015-03-01

Full Text Available Mutations in the X-linked gene MECP2, the founding member of a family of proteins recognizing and binding to methylated DNA, are the genetic cause of a devastating neurodevelopmental disorder in humans, called Rett syndrome. Available evidence suggests that MECP2 protein has a critical role in activity-dependent neuronal plasticity and transcription during brain development. Moreover, recent studies in mice show that various posttranslational modifications, notably phosphorylation, regulate Mecp2’s functions in learning and memory, drug addiction, depression-like behavior, and the response to antidepressant treatment. The hypothalamic-pituitary-adrenal (HPA axis drives the stress response and its deregulation increases the risk for a variety of mental disorders. Early-life stress (ELS typically results in sustained HPA-axis deregulation and is a major risk factor for stress related diseases, in particular major depression. Interestingly, Mecp2 protein has been shown to contribute to ELS-dependent epigenetic programming of Crh, Avp, and Pomc, all of these genes enhance HPA-axis activity. Hereby ELS regulates Mecp2 phosphorylation, DNA binding, and transcriptional activities in a tissue-specific and temporospatial manner. Overall, these findings suggest MECP2 proteins are so far underestimated and have a more dynamic role in the mediation of the gene-environment dialog and epigenetic programming of the neuroendocrine stress system in health and disease.

Drugs and having babies: an exploration of how a specialist clinic meets the needs of chemically dependent pregnant women.

Science.gov (United States)

Morris, Michelle; Seibold, Carmel; Webber, Ruth

2012-04-01

to explore the extent to which a specialist clinic meets the needs of chemically dependent women. a critical ethnography informed by theorists such as Habermas and feminists' interpretation of Foucault. a specialist antenatal clinic for chemically dependent pregnant women at a major metropolitan women's hospital in Melbourne, Australia. a purposive sample of twenty (20) chemically dependent pregnant women who attended the clinic. Data collection and analysis included three taped interviews (two preceding the birth and one post birth), observation of the interactions between the women and the clinic staff over a 25-month period and chart audits. similar to other studies there were multiple factors influencing development and maintenance of chemical dependency in this group of women, including family instability, family history of drug and alcohol abuse, childhood sexual abuse, having a chemically dependent partner and having a dual diagnosis of both drug addiction and mental illness. Initially there was considerable variation between the women and the clinic staff's expectations with regard to attending for antenatal care and conforming to a set regime as the women struggled with the contradictions inherent in their lifestyle and that of the 'normal' expectant mother. Aspects of that struggle included their belief that their opinions and knowledge of their lives was largely ignored, leading to episodes of resistance. Several women alleged the clinics staff's relationship with them was influenced by a belief that the women were 'hopeless addicts in need of expert medical and midwifery care' and that the clinic staff exercised control in an authoritarian manner. However, as they explored possibilities for collaboration, they realised they could exercise power and work towards a more equal relationship with staff. The quality of relationships in most instances improved over time, and if not always strictly collaborative, was situated at various points along a continuum

Pressure dependence of side chain 13C chemical shifts in model peptides Ac-Gly-Gly-Xxx-Ala-NH2.

Science.gov (United States)

Beck Erlach, Markus; Koehler, Joerg; Crusca, Edson; Munte, Claudia E; Kainosho, Masatsune; Kremer, Werner; Kalbitzer, Hans Robert

2017-10-01

For evaluating the pressure responses of folded as well as intrinsically unfolded proteins detectable by NMR spectroscopy the availability of data from well-defined model systems is indispensable. In this work we report the pressure dependence of 13 C chemical shifts of the side chain atoms in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH 2 (Xxx, one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of a number of nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The size of the polynomial pressure coefficients B 1 and B 2 is dependent on the type of atom and amino acid studied. For H N , N and C α the first order pressure coefficient B 1 is also correlated to the chemical shift at atmospheric pressure. The first and second order pressure coefficients of a given type of carbon atom show significant linear correlations suggesting that the NMR observable pressure effects in the different amino acids have at least partly the same physical cause. In line with this observation the magnitude of the second order coefficients of nuclei being direct neighbors in the chemical structure also are weakly correlated. The downfield shifts of the methyl resonances suggest that gauche conformers of the side chains are not preferred with pressure. The valine and leucine methyl groups in the model peptides were assigned using stereospecifically 13 C enriched amino acids with the pro-R carbons downfield shifted relative to the pro-S carbons.

Development of Bi-phase sodium-oxygen-hydrogen chemical equilibrium calculation program (BISHOP) using Gibbs free energy minimization method

International Nuclear Information System (INIS)

Okano, Yasushi

1999-08-01

In order to analyze the reaction heat and compounds due to sodium combustion, the multiphase chemical equilibrium calculation program for chemical reaction among sodium, oxygen and hydrogen is developed in this study. The developed numerical program is named BISHOP; which denotes Bi-Phase, Sodium - Oxygen - Hydrogen, Chemical Equilibrium Calculation Program'. Gibbs free energy minimization method is used because of the special merits that easily add and change chemical species, and generally deal many thermochemical reaction systems in addition to constant temperature and pressure one. Three new methods are developed for solving multi-phase sodium reaction system in this study. One is to construct equation system by simplifying phase, and the other is to expand the Gibbs free energy minimization method into multi-phase system, and the last is to establish the effective searching method for the minimum value. Chemical compounds by the combustion of sodium in the air are calculated using BISHOP. The Calculated temperature and moisture conditions where sodium-oxide and hydroxide are formed qualitatively agree with the experiments. Deformation of sodium hydride is calculated by the program. The estimated result of the relationship between the deformation temperature and pressure closely agree with the well known experimental equation of Roy and Rodgers. It is concluded that BISHOP can be used for evaluated the combustion and deformation behaviors of sodium and its compounds. Hydrogen formation condition of the dump-tank room at the sodium leak event of FBR is quantitatively evaluated by BISHOP. It can be concluded that to keep the temperature of dump-tank room lower is effective method to suppress the formation of hydrogen. In case of choosing the lower inflammability limit of 4.1 mol% as the hydrogen concentration criterion, formation reaction of sodium hydride from sodium and hydrogen is facilitated below the room temperature of 800 K, and concentration of hydrogen

Computer program to solve two-dimensional shock-wave interference problems with an equilibrium chemically reacting air model

Science.gov (United States)

Glass, Christopher E.

1990-08-01

The computer program EASI, an acronym for Equilibrium Air Shock Interference, was developed to calculate the inviscid flowfield, the maximum surface pressure, and the maximum heat flux produced by six shock wave interference patterns on a 2-D, cylindrical configuration. Thermodynamic properties of the inviscid flowfield are determined using either an 11-specie, 7-reaction equilibrium chemically reacting air model or a calorically perfect air model. The inviscid flowfield is solved using the integral form of the conservation equations. Surface heating calculations at the impingement point for the equilibrium chemically reacting air model use variable transport properties and specific heat. However, for the calorically perfect air model, heating rate calculations use a constant Prandtl number. Sample calculations of the six shock wave interference patterns, a listing of the computer program, and flowcharts of the programming logic are included.

Mass spectral chemical fingerprints reveal the molecular dependence of exhaust particulate matters on engine speeds.

Science.gov (United States)

Li, Yi; Zhang, Hua; Zhao, Zongshan; Tian, Yong; Liu, Kun; Jie, Feifan; Zhu, Liang; Chen, Huanwen

2018-05-01

Particulate matters (PMs) emitted by automobile exhaust contribute to a significant fraction of the global PMs. Extractive atmospheric pressure chemical ionization mass spectrometry (EAPCI-MS) was developed to explore the molecular dependence of PMs collected from exhaust gases produced at different vehicle engine speeds. The mass spectral fingerprints of the organic compounds embedded in differentially sized PMs (e.g., 0.22-0.45, 0.45-1.00, 1.00-2.00, 2.00-3.00, 3.00-5.00, and 5.00-10.00μm) generated at different engine speeds (e.g., 1000, 1500, 2000, 2500, and 3000r/min) were chemically profiled in the mass range of mass to charge ratio (m/z) 50-800. Organic compounds, including alcohols, aldehydes, and esters, were detected in all the PMs tested, with varied concentration levels for each individual PM sample. At relatively low engine speeds (≤1500r/min), the total amount of organic species embedded in PMs of 0.22-1.00μm was greater than in PMs of other sizes, while more organic species were found in PMs of 5.00-10.00μm at high engine speeds (≥3000r/min), indicating that the organic compounds distributed in different sizes of PMs strongly correlated with the engine speed. The experimental data showed that the EAPCI-MS technique enables molecular characterization of PMs in exhaust, revealing the chemical dependence of PMs on the engine speeds (i.e., the combustion conditions) of automobiles. Copyright © 2017. Published by Elsevier B.V.

Scheduling of head-dependent cascaded hydro systems: Mixed-integer quadratic programming approach

International Nuclear Information System (INIS)

Catalao, J.P.S.; Pousinho, H.M.I.; Mendes, V.M.F.

2010-01-01

This paper is on the problem of short-term hydro scheduling, particularly concerning head-dependent cascaded hydro systems. We propose a novel mixed-integer quadratic programming approach, considering not only head-dependency, but also discontinuous operating regions and discharge ramping constraints. Thus, an enhanced short-term hydro scheduling is provided due to the more realistic modeling presented in this paper. Numerical results from two case studies, based on Portuguese cascaded hydro systems, illustrate the proficiency of the proposed approach.

Chemical sensors

International Nuclear Information System (INIS)

Hubbard, C.W.; Gordon, R.L.

1987-05-01

The revolution in analytical chemistry promised by recent developments in the field of chemical sensors has potential for significant positive impact on both research and production activities conducted by and for the Department of Energy. Analyses which were, in the past, performed only with a roomful of expensive equipment can now be performed with miniature solid-state electronic devices or small optical probes. Progress in the development of chemical sensors has been rapid, and the field is currently growing at a great rate. In accordance, Pacific Northwest Laboratory initiated a survey of recent literature so that contributors to active programs in research on analytical methods could be made aware of principles and applications of this new technology. This report presents the results of that survey. The sensors discussed here are divided into three types: micro solid-state devices, optical sensors, and piezoelectric crystal devices. The report is divided into three corresponding sections. The first section, ''Micro Solid-State Devices,'' discusses the design, operation, and application of electronic sensors that are produced in much the same way as standard solid-state electronic devices. The second section, ''Optrodes,'' covers the design and operation of chemical sensors that use fiber optics to detect chemically induced changes in optical properties. The final section, ''Piezoelectric Crystal Detectors,'' discusses two types of chemical sensors that depend on the changes in the properties of an oscillating piezoelectric crystal to detect the presence of certain materials. Advantages and disadvantages of each type of sensor are summarized in each section

Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information

International Nuclear Information System (INIS)

Fritzsching, K. J.; Yang, Y.; Schmidt-Rohr, K.; Hong Mei

2013-01-01

We introduce a Python-based program that utilizes the large database of 13 C and 15 N chemical shifts in the Biological Magnetic Resonance Bank to rapidly predict the amino acid type and secondary structure from correlated chemical shifts. The program, called PACSYlite Unified Query (PLUQ), is designed to help assign peaks obtained from 2D 13 C– 13 C, 15 N– 13 C, or 3D 15 N– 13 C– 13 C magic-angle-spinning correlation spectra. We show secondary-structure specific 2D 13 C– 13 C correlation maps of all twenty amino acids, constructed from a chemical shift database of 262,209 residues. The maps reveal interesting conformation-dependent chemical shift distributions and facilitate searching of correlation peaks during amino-acid type assignment. Based on these correlations, PLUQ outputs the most likely amino acid types and the associated secondary structures from inputs of experimental chemical shifts. We test the assignment accuracy using four high-quality protein structures. Based on only the Cα and Cβ chemical shifts, the highest-ranked PLUQ assignments were 40–60 % correct in both the amino-acid type and the secondary structure. For three input chemical shifts (CO–Cα–Cβ or N–Cα–Cβ), the first-ranked assignments were correct for 60 % of the residues, while within the top three predictions, the correct assignments were found for 80 % of the residues. PLUQ and the chemical shift maps are expected to be useful at the first stage of sequential assignment, for combination with automated sequential assignment programs, and for highly disordered proteins for which secondary structure analysis is the main goal of structure determination.

An Introduction to Programming and Proving with Dependent Types in Coq

Directory of Open Access Journals (Sweden)

Adam Chlipala

2010-01-01

Full Text Available Computer proof assistants vary along many dimensions. Among the mature implementations, the Coq system is distinguished by two key features. First, we have support for programming with dependent types in the tradition of type theory, based on dependent function types and inductive type families. Second, we have a domain-specific language for coding correct-by-construction proof automation. Though the Coq user community has grown quite large, neither of the aspects I highlight is widely used. In this tutorial, I aim to provide a pragmatic introduction to both, showing how they can bring significant improvements in productivity.

New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for docking.

Science.gov (United States)

Sulimov, Alexey V; Kutov, Danil C; Katkova, Ekaterina V; Ilin, Ivan S; Sulimov, Vladimir B

2017-11-01

Discovery of new inhibitors of the protein associated with a given disease is the initial and most important stage of the whole process of the rational development of new pharmaceutical substances. New inhibitors block the active site of the target protein and the disease is cured. Computer-aided molecular modeling can considerably increase effectiveness of new inhibitors development. Reliable predictions of the target protein inhibition by a small molecule, ligand, is defined by the accuracy of docking programs. Such programs position a ligand in the target protein and estimate the protein-ligand binding energy. Positioning accuracy of modern docking programs is satisfactory. However, the accuracy of binding energy calculations is too low to predict good inhibitors. For effective application of docking programs to new inhibitors development the accuracy of binding energy calculations should be higher than 1kcal/mol. Reasons of limited accuracy of modern docking programs are discussed. One of the most important aspects limiting this accuracy is imperfection of protein-ligand energy calculations. Results of supercomputer validation of several force fields and quantum-chemical methods for docking are presented. The validation was performed by quasi-docking as follows. First, the low energy minima spectra of 16 protein-ligand complexes were found by exhaustive minima search in the MMFF94 force field. Second, energies of the lowest 8192 minima are recalculated with CHARMM force field and PM6-D3H4X and PM7 quantum-chemical methods for each complex. The analysis of minima energies reveals the docking positioning accuracies of the PM7 and PM6-D3H4X quantum-chemical methods and the CHARMM force field are close to one another and they are better than the positioning accuracy of the MMFF94 force field. Copyright © 2017 Elsevier Inc. All rights reserved.

Flow-dependent directional growth of carbon nanotube forests by chemical vapor deposition

International Nuclear Information System (INIS)

Kim, Hyeongkeun; Park, Young Chul; Chun, Kyoung-Yong; Kim, Young-Jin; Choi, Jae-Boong; Kim, Keun Soo; Kang, Junmo; Hong, Byung Hee; Boo, Jin-Hyo

2011-01-01

We demonstrated that the structural formation of vertically aligned carbon nanotube (CNT) forests is primarily affected by the geometry-related gas flow, leading to the change of growth directions during the chemical vapor deposition (CVD) process. By varying the growing time, flow rate, and direction of the carrier gas, the structures and the formation mechanisms of the vertically aligned CNT forests were carefully investigated. The growth directions of CNTs are found to be highly dependent on the nonlinear local gas flows induced by microchannels. The angle of growth significantly changes with increasing gas flows perpendicular to the microchannel, while the parallel gas flow shows almost no effect. A computational fluid dynamics (CFD) model was employed to explain the flow-dependent growth of CNT forests, revealing that the variation of the local pressure induced by microchannels is an important parameter determining the directionality of the CNT growth. We expect that the present method and analyses would provide useful information to control the micro- and macrostructures of vertically aligned CNTs for various structural/electrical applications.

Flow-dependent directional growth of carbon nanotube forests by chemical vapor deposition

Energy Technology Data Exchange (ETDEWEB)

Kim, Hyeongkeun; Park, Young Chul; Chun, Kyoung-Yong; Kim, Young-Jin; Choi, Jae-Boong [School of Mechanical Engineering, Sungkyunkwan University, Suwon, 440-746 (Korea, Republic of); Kim, Keun Soo; Kang, Junmo; Hong, Byung Hee [SKKU Advanced Institute of Nanotechnology (SAINT) and Center for Human Interface Nano Technology (HINT), Sungkyunkwan University, Suwon, 440-746 (Korea, Republic of); Boo, Jin-Hyo, E-mail: byunghee@skku.edu, E-mail: boong33@skku.edu [Department of Chemistry, RIAN and Institute of Basic Science, Sungkyunkwan University, Suwon, 440-746 (Korea, Republic of)

2011-03-04

We demonstrated that the structural formation of vertically aligned carbon nanotube (CNT) forests is primarily affected by the geometry-related gas flow, leading to the change of growth directions during the chemical vapor deposition (CVD) process. By varying the growing time, flow rate, and direction of the carrier gas, the structures and the formation mechanisms of the vertically aligned CNT forests were carefully investigated. The growth directions of CNTs are found to be highly dependent on the nonlinear local gas flows induced by microchannels. The angle of growth significantly changes with increasing gas flows perpendicular to the microchannel, while the parallel gas flow shows almost no effect. A computational fluid dynamics (CFD) model was employed to explain the flow-dependent growth of CNT forests, revealing that the variation of the local pressure induced by microchannels is an important parameter determining the directionality of the CNT growth. We expect that the present method and analyses would provide useful information to control the micro- and macrostructures of vertically aligned CNTs for various structural/electrical applications.

Pressure-dependent {sup 13}C chemical shifts in proteins: origins and applications

Energy Technology Data Exchange (ETDEWEB)

Wilton, David J. [University of Sheffield, Department of Molecular Biology and Biotechnology (United Kingdom); Kitahara, Ryo [Ritsumeikan University, College of Pharmaceutical Sciences (Japan); Akasaka, Kazuyuki [Kinki University, Department of Biotechnological Science, School of Biology-Oriented Science and Technology (Japan); Williamson, Mike P. [University of Sheffield, Department of Molecular Biology and Biotechnology (United Kingdom)], E-mail: m.williamson@sheffield.ac.uk

2009-05-15

Pressure-dependent {sup 13}C chemical shifts have been measured for aliphatic carbons in barnase and Protein G. Up to 200 MPa (2 kbar), most shift changes are linear, demonstrating pressure-independent compressibilities. CH{sub 3}, CH{sub 2} and CH carbon shifts change on average by +0.23, -0.09 and -0.18 ppm, respectively, due to a combination of bond shortening and changes in bond angles, the latter matching one explanation for the {gamma}-gauche effect. In addition, there is a residue-specific component, arising from both local compression and conformational change. To assess the relative magnitudes of these effects, residue-specific shift changes for protein G were converted into structural restraints and used to calculate the change in structure with pressure, using a genetic algorithm to convert shift changes into dihedral angle restraints. The results demonstrate that residual {sup 13}C{alpha} shifts are dominated by dihedral angle changes and can be used to calculate structural change, whereas {sup 13}C{beta} shifts retain significant dependence on local compression, making them less useful as structural restraints.

Scheduling of head-dependent cascaded hydro systems: Mixed-integer quadratic programming approach

Energy Technology Data Exchange (ETDEWEB)

Catalao, J.P.S.; Pousinho, H.M.I. [Department of Electromechanical Engineering, University of Beira Interior, R. Fonte do Lameiro, 6201-001 Covilha (Portugal); Mendes, V.M.F. [Department of Electrical Engineering and Automation, Instituto Superior de Engenharia de Lisboa, R. Conselheiro Emidio Navarro, 1950-062 Lisbon (Portugal)

2010-03-15

This paper is on the problem of short-term hydro scheduling, particularly concerning head-dependent cascaded hydro systems. We propose a novel mixed-integer quadratic programming approach, considering not only head-dependency, but also discontinuous operating regions and discharge ramping constraints. Thus, an enhanced short-term hydro scheduling is provided due to the more realistic modeling presented in this paper. Numerical results from two case studies, based on Portuguese cascaded hydro systems, illustrate the proficiency of the proposed approach. (author)

Gener: a minimal programming module for chemical controllers based on DNA strand displacement.

Science.gov (United States)

Kahramanoğulları, Ozan; Cardelli, Luca

2015-09-01

: Gener is a development module for programming chemical controllers based on DNA strand displacement. Gener is developed with the aim of providing a simple interface that minimizes the opportunities for programming errors: Gener allows the user to test the computations of the DNA programs based on a simple two-domain strand displacement algebra, the minimal available so far. The tool allows the user to perform stepwise computations with respect to the rules of the algebra as well as exhaustive search of the computation space with different options for exploration and visualization. Gener can be used in combination with existing tools, and in particular, its programs can be exported to Microsoft Research's DSD tool as well as to LaTeX. Gener is available for download at the Cosbi website at http://www.cosbi.eu/research/prototypes/gener as a windows executable that can be run on Mac OS X and Linux by using Mono. ozan@cosbi.eu. © The Author 2015. Published by Oxford University Press.

40 CFR 68.170 - Prevention program/Program 2.

Science.gov (United States)

2010-07-01

... (CONTINUED) CHEMICAL ACCIDENT PREVENTION PROVISIONS Risk Management Plan § 68.170 Prevention program/Program 2. (a) For each Program 2 process, the owner or operator shall provide in the RMP the information... the process. (c) The name(s) of the chemical(s) covered. (d) The date of the most recent review or...

Time-dependent two-temperature chemically non-equilibrium modelling of high-power Ar-N2 pulse-modulated inductively coupled plasmas at atmospheric pressure

International Nuclear Information System (INIS)

Tanaka, Yasunori

2006-01-01

A time-dependent, two-dimensional, two-temperature and chemical non-equilibrium model was developed for high-power Ar-N 2 pulse-modulated inductively coupled plasmas (PMICPs) at atmospheric pressure. The high-power PMICP is a new technique for sustaining high-power induction plasmas. It can control the plasma temperature and radical densities in the time domain. The PMICP promotes non-equilibrium effects by a sudden application of electric field, even in the high-power density plasmas. The developed model accounts separately for the time-dependent energy conservation equations of electrons and heavy particles. This model also considers reaction heat effects and energy transfer between electrons and heavy particles as well as enthalpy flow resulting from diffusion caused by the particle density gradient. Chemical non-equilibrium effects are also taken into account by solving time-dependent mass conservation equations for each particle, considering diffusion, convection and net production terms resulting from 30 chemical reactions. Transport and thermodynamic properties of Ar-N 2 plasmas are calculated self-consistently using the first order approximation of the Chapman-Enskog method at each position and iteration using the local particle composition, heavy particle temperature and electron temperature. This model is useful to discuss time evolution in temperature, gas flow fields and distribution of chemical species

The Power of Peer Mentoring in Enabling a Diverse and Inclusive Environment in a Chemical Engineering Graduate Program

Science.gov (United States)

Bôas Fávero, Cláudio Vilas; Moran, Shannon; Eniola-Adefeso, Omolola

2018-01-01

The Chemical Engineering graduate program at the University of Michigan implemented a peer mentoring program for PhD students, with the goal of fostering department inclusivity and improved academic outcomes through facilitated social and academic activities in diverse, small groups. In this article, we detail the peer mentoring program…

Single gold nanoparticle plasmonic spectroscopy for study of chemical-dependent efflux function of single ABC transporters of single live Bacillus subtilis cells.

Science.gov (United States)

Browning, Lauren M; Lee, Kerry J; Cherukuri, Pavan K; Huang, Tao; Songkiatisak, Preeyaporn; Warren, Seth; Xu, Xiao-Hong Nancy

2018-03-26

ATP-binding cassette (ABC) membrane transporters serve as self-defense transport apparatus in many living organisms and they can selectively extrude a wide variety of substrates, leading to multidrug resistance (MDR). The detailed molecular mechanisms remain elusive. Single nanoparticle plasmonic spectroscopy highly depends upon their sizes, shapes, chemical and surface properties. In our previous studies, we have used the size-dependent plasmonic spectra of single silver nanoparticles (Ag NPs) to study the real-time efflux kinetics of the ABC (BmrA) transporter and MexAB-OprM transporter in single live cells (Gram-positive and Gram-negative bacterium), respectively. In this study, we prepared and used purified, biocompatible and stable (non-aggregated) gold nanoparticles (Au NPs) (12.4 ± 0.9 nm) to study the efflux kinetics of single BmrA membrane transporters of single live Bacillus subtillis cells, aiming to probe chemical dependent efflux functions of BmrA transporters and their potential chemical sensing capability. Similar to those observed using Ag NPs, accumulation of the intracellular Au NPs in single live cells (WT and ΔBmrA) highly depends upon the cellular expression of BmrA and the NP concentration (0.7 and 1.4 nM). The lower accumulation of intracellular Au NPs in WT (normal expression of BmrA) than ΔBmrA (deletion of bmrA) indicates that BmrA extrudes the Au NPs out of the WT cells. The accumulation of Au NPs in the cells increases with NP concentration, suggesting that the Au NPs most likely passively diffuse into the cells, similar to antibiotics. The result demonstrates that such small Au NPs can serve as imaging probes to study the efflux function of the BmrA membrane transporter in single live cells. Furthermore, the dependence of the accumulation rate of intracellular Au NPs in single live cells upon the expression of BmrA and the concentration of the NPs is about twice higher than that of the same sized Ag NPs. This interesting finding

Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information

Energy Technology Data Exchange (ETDEWEB)

Fritzsching, K. J.; Yang, Y.; Schmidt-Rohr, K.; Hong Mei, E-mail: mhong@iastate.edu [Iowa State University, Department of Chemistry (United States)

2013-06-15

We introduce a Python-based program that utilizes the large database of {sup 13}C and {sup 15}N chemical shifts in the Biological Magnetic Resonance Bank to rapidly predict the amino acid type and secondary structure from correlated chemical shifts. The program, called PACSYlite Unified Query (PLUQ), is designed to help assign peaks obtained from 2D {sup 13}C-{sup 13}C, {sup 15}N-{sup 13}C, or 3D {sup 15}N-{sup 13}C-{sup 13}C magic-angle-spinning correlation spectra. We show secondary-structure specific 2D {sup 13}C-{sup 13}C correlation maps of all twenty amino acids, constructed from a chemical shift database of 262,209 residues. The maps reveal interesting conformation-dependent chemical shift distributions and facilitate searching of correlation peaks during amino-acid type assignment. Based on these correlations, PLUQ outputs the most likely amino acid types and the associated secondary structures from inputs of experimental chemical shifts. We test the assignment accuracy using four high-quality protein structures. Based on only the C{alpha} and C{beta} chemical shifts, the highest-ranked PLUQ assignments were 40-60 % correct in both the amino-acid type and the secondary structure. For three input chemical shifts (CO-C{alpha}-C{beta} or N-C{alpha}-C{beta}), the first-ranked assignments were correct for 60 % of the residues, while within the top three predictions, the correct assignments were found for 80 % of the residues. PLUQ and the chemical shift maps are expected to be useful at the first stage of sequential assignment, for combination with automated sequential assignment programs, and for highly disordered proteins for which secondary structure analysis is the main goal of structure determination.

Transport Coefficients for the NASA Lewis Chemical Equilibrium Program

Science.gov (United States)

Svehla, Roger A.

1995-01-01

The new transport property data that will be used in the NASA Lewis Research Center's Chemical Equilibrium and Applications Program (CEA) is presented. It complements a previous publication that documented the thermodynamic and transport property data then in use. Sources of the data and a brief description of the method by which the data were obtained are given. Coefficients to calculate the viscosity, thermal conductivity, and binary interactions are given for either one, or usually, two temperature intervals, typically 300 to 1000 K and 1000 to 5000 K. The form of the transport equation is the same as used previously. The number of species was reduced from the previous database. Many species for which the data were estimated were eliminated from the database. Some ionneutral interactions were added.

The Load and Time Dependence of Chemical Bonding-Induced Frictional Ageing of Silica at the Nanoscale

Science.gov (United States)

Tian, K.; Gosvami, N. N.; Goldsby, D. L.; Carpick, R. W.

2015-12-01

Rate and state friction (RSF) laws are empirical relationships that describe the frictional behavior of rocks and other materials in experiments, and reproduce a variety of observed natural behavior when employed in earthquake models. A pervasive observation from rock friction experiments is the linear increase of static friction with the log of contact time, or 'ageing'. Ageing is usually attributed to an increase in real area of contact associated with asperity creep. However, recent atomic force microscopy (AFM) experiments demonstrate that ageing of nanoscale silica-silica contacts is due to progressive formation of interfacial chemical bonds in the absence of plastic deformation, in a manner consistent with the multi-contact ageing behavior of rocks [Li et al., 2011]. To further investigate chemical bonding-induced ageing, we explored the influence of normal load (and thus contact normal stress) and contact time on ageing. Experiments that mimic slide-hold-slide rock friction experiments were conducted in the AFM for contact loads and hold times ranging from 23 to 393 nN and 0.1 to 100 s, respectively, all in humid air (~50% RH) at room temperature. Experiments were conducted by sequentially sliding the AFM tip on the sample at a velocity V of 0.5 μm/s, setting V to zero and holding the tip stationary for a given time, and finally resuming sliding at 0.5 μm/s to yield a peak value of friction followed by a drop to the sliding friction value. Chemical bonding-induced ageing, as measured by the peak friction minus the sliding friction, increases approximately linearly with the product of normal load and the log of the hold time. Theoretical studies of the roles of reaction energy barriers in nanoscale ageing indicate that frictional ageing depends on the total number of reaction sites and the hold time [Liu & Szlufarska, 2012]. We combine chemical kinetics analyses with contact mechanics models to explain our results, and develop a new approach for curve

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

Science.gov (United States)

Gao, Connie W.; Allen, Joshua W.; Green, William H.; West, Richard H.

2016-06-01

Reaction Mechanism Generator (RMG) constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. Species thermochemistry is estimated through Benson group additivity and reaction rate coefficients are estimated using a database of known rate rules and reaction templates. At its core, RMG relies on two fundamental data structures: graphs and trees. Graphs are used to represent chemical structures, and trees are used to represent thermodynamic and kinetic data. Models are generated using a rate-based algorithm which excludes species from the model based on reaction fluxes. RMG can generate reaction mechanisms for species involving carbon, hydrogen, oxygen, sulfur, and nitrogen. It also has capabilities for estimating transport and solvation properties, and it automatically computes pressure-dependent rate coefficients and identifies chemically-activated reaction paths. RMG is an object-oriented program written in Python, which provides a stable, robust programming architecture for developing an extensible and modular code base with a large suite of unit tests. Computationally intensive functions are cythonized for speed improvements.

Promiscuous ligand-dependent activation of the Ah receptor: chemicals in crude extracts from commercial and consumer products bind to and activate the Ah receptor and Ah receptor-dependent gene expression

Energy Technology Data Exchange (ETDEWEB)

Denison, M.; Rogers, W.; Bohonowych, J.; Zhao, B. [Dept. of Environmental Toxicology, Univ. of California, Davis (United States)

2004-09-15

2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD, dioxin) and related halogenated and polycyclic aromatic hydrocarbons (HAHs and PAHs) produce a variety of toxic and biological effects, the majority of which are mediated by their ability to bind to and activate the Ah receptor (AhR) and AhR-dependent gene expression. While previous studies suggested that the physiochemical characteristics of AhR ligands (i.e. HAH and PAH agonists) must meet a defined set of criteria, it has recently become abundantly clear that the AhR can be bound and activated by structurally diverse range of synthetic and naturally occurring chemicals. Based on the spectrum of AhR ligands identified to date, the structural promiscuity of AhR ligands is significantly more diverse than that observed for other liganddependent nuclear receptors. However, a detailed understanding of the structural diversity of AhR ligands and their respective biological and toxicological activities remains to be established and could provide insights into the identity of endogenous ligands. Over the past several years we have developed and utilized several AhR-based in vitro and cell-based bioassay systems to screen pure chemicals and chemical libraries as well as mixtures of chemicals with the goal of defining the spectrum of chemicals that can bind to and activate/inhibit the AhR and AhR-dependent gene expression. In addition, demonstration of the presence of AhR agonists/antagonists in extracts containing complex mixtures of chemicals from a variety of biological and environmental samples, coupled with AhR bioassay-based fractionation procedures, provides an avenue in which to identify novel AhR ligands. In previous preliminary screening studies we demonstrated the presence of AhR agonists in extracts of commercial and consumer products using an in vitro guinea pig hepatic AhR DNA binding and mouse gene induction assays. Here we have extended these studies and have examined the ability of crude DMSO and ethanol extracts

Dependence between fusion temperatures and chemical components of a certain type of coal using classical, non-parametric and bootstrap techniques

Energy Technology Data Exchange (ETDEWEB)

Gonzalez-Manteiga, W.; Prada-Sanchez, J.M.; Fiestras-Janeiro, M.G.; Garcia-Jurado, I. (Universidad de Santiago de Compostela, Santiago de Compostela (Spain). Dept. de Estadistica e Investigacion Operativa)

1990-11-01

A statistical study of the dependence between various critical fusion temperatures of a certain kind of coal and its chemical components is carried out. As well as using classical dependence techniques (multiple, stepwise and PLS regression, principal components, canonical correlation, etc.) together with the corresponding inference on the parameters of interest, non-parametric regression and bootstrap inference are also performed. 11 refs., 3 figs., 8 tabs.

Time-dependent postirradiation oxidative chemical changes in dehydrated egg products

International Nuclear Information System (INIS)

Katusin-Razem, B.; Mihaljevic, B.; Razem, D.

1992-01-01

Radiation-induced oxidative chemical changes in whole egg and egg yolk powder were followed in time after irradiation as a function of dose, dose rate, and storage atmosphere. In evacuated samples of whole egg powder the decay of lipid hydroperoxides (LOOH) was pseudo-first order (kappa = 0.088 day-1), while carotenoids did not decay at all. In the presence of air both lipid hydroperoxides and carotenoids decayed during postirradiation storage. The decay of LOOH could be treated by dispersive kinetics with the measure of dispersion, alpha = 0.51 +/- 0.05, independent of dose, and the effective lifetime tau inversely related to dose. The decay of carotenoids could also be treated by dispersive kinetics, with the values of alpha decreasing with increasing dose. The effective lifetimes of carotenoids did not depend on dose in samples irradiated in vacuum. In samples irradiated and stored in air the effective lifetimes decreased with dose, faster in egg yolk than in whole egg powder. The complex nature of postirradiation kinetics in solid food systems is discussed

Chemical processes in neutron capture therapy

International Nuclear Information System (INIS)

Brown, B.J.

1975-01-01

Research into the radiation chemical effects of neutron capture therapy are described. In the use of neutron capture therapy for the treatment of brain tumours, compounds containing an activatable nuclide are selectively concentrated within tumour tissue and irradiated with neutrons. Target compounds for use in therapy must accumulate selectively in high concentrations in the tumour and must be non toxic to the patient. The most suitable of these are the boron hydrides. Radiation dosages, resulting from neutron capture in normal tissue constituents are tabulated. As part of the program to study the radiation-induced chemical processes undergone by boron target compounds, the radiolytic degredation of boron hydride and phenyl boric acid system was investigated. No direct dependence between the yield of the transient radiolytic species and the concentration of the B-compound was observed. (author)

Electron nature of chemically active state of spiropyran with nitro group. Dependence of efficiency of radiation colouring of spiropyrans on their structure

International Nuclear Information System (INIS)

Kholmanskij, A.S.; Zubkov, A.V.; Dyumaev, K.M.

1980-01-01

Using the theory of solvatochromy it is shown that chemically active state of spiropyran with nitro group is its highly polar electron-excitated state. On the basis of the image on the electron nature of chemically active state of spiropyran the dependence of the values of radiation yield of the coloured forms of spiropyrans upon their structure is explained

Computer Program for Calculation of Complex Chemical Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks, and Chapman-Jouguet Detonations. Interim Revision, March 1976

Science.gov (United States)

Gordon, S.; Mcbride, B. J.

1976-01-01

A detailed description of the equations and computer program for computations involving chemical equilibria in complex systems is given. A free-energy minimization technique is used. The program permits calculations such as (1) chemical equilibrium for assigned thermodynamic states (T,P), (H,P), (S,P), (T,V), (U,V), or (S,V), (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. The program considers condensed species as well as gaseous species.

Chemical Reactivity Testing for the National Spent Nuclear Fuel Program. Quality Assurance Project Plan

International Nuclear Information System (INIS)

Newsom, H.C.

1999-01-01

This quality assurance project plan (QAPjP) summarizes requirements used by Lockheed Martin Energy Systems, Incorporated (LMES) Development Division at Y-12 for conducting chemical reactivity testing of Department of Energy (DOE) owned spent nuclear fuel, sponsored by the National Spent Nuclear Fuel Program (NSNFP). The requirements are based on the NSNFP Statement of Work PRO-007 (Statement of Work for Laboratory Determination of Uranium Hydride Oxidation Reaction Kinetics.) This QAPjP will utilize the quality assurance program at Y-12, QA-101PD, revision 1, and existing implementing procedures for the most part in meeting the NSNFP Statement of Work PRO-007 requirements, exceptions will be noted

Chemical cleaning - essential for optimal steam generator asset management

International Nuclear Information System (INIS)

Ammann, Franz

2009-01-01

Accumulation of deposits in Steam Generator is intrinsic during the operation of Pressurized Water Reactors. Such depositions lead to reduction of thermal performance, loss of component integrity and, in some cases, to power restrictions. Accordingly, removal of such deposits is an essential part of the asset management program of Steam Generators. Every plant has specific conditions, history and constraints which must be considered when planning and performing a chemical cleaning. Typical points are: -Constitution of the deposits or sludge - Sludge load - Sludge distribution in the steam generator - Existing or expected corrosion problems - Amount and tendency of fouling for waste treatment The strategy for chemical cleaning is developed from these points. The range of chemical cleaning treatments starts with very soft cleanings which can remove approximately 100kg per steam generator and ends with full scale, i.e., hard, cleanings which can remove several thousand kilograms of deposits from a steam generator. Dependent upon the desired goal for the operating plant and the steam generator material condition, the correct cleaning method can be selected. This requires flexible cleaning methods that can be adapted to the individual needs of a plant. Such customizing of chemical cleaning methods is a crucial factor for an optimized asset management program of steam generators in a nuclear power plant

CDIO Projects in DTU’s Chemical and Biochemical B.Eng. Study Program

DEFF Research Database (Denmark)

Clement, Karsten; Harris, Pernille; Agersø, Yvonne

2011-01-01

The aim of this paper is to describe how the CDIO standards [1] have influenced the cross-disciplinary projects that are part of the study plan for the Chemical and Biochemical B.Eng. program. Four projects are described: The 1st semester design-build project on cleaning of waste water from a power...... plant, the 2nd semester laboratory project concerning antimicrobial resistant E. coli bacteria in retail meats, the 3rd semester project on unit operations in enzyme production, the 4th semester project on the fermentation and purification part of enzyme production....

Chemical Exacerbation of Light-induced Retinal Degeneration in F344/N Rats in National Toxicology Program Rodent Bioassays

OpenAIRE

Yamashita, Haruhiro; Hoenerhoff, Mark J.; Peddada, Shyamal D.; Sills, Robert C.; Pandiri, Arun R.

2016-01-01

Retinal degeneration due to chronic ambient light exposure is a common spontaneous age-related finding in albino rats, but it can also be related to exposures associated with environmental chemicals and drugs. Typically, light induced retinal degeneration has a central/hemispherical localization where as chemical induced retinal degeneration has a diffuse localization. This study was conducted to identify National Toxicology Program (NTP) rodent bioassays with treatment-related retinal degene...

Idaho Chemical Processing Plant Spent Fuel and Waste Management Technology Development Program Plan

International Nuclear Information System (INIS)

1993-09-01

The Department of Energy (DOE) has received spent nuclear fuel (SNF) at the Idaho Chemical Processing Plant (ICPP) for interim storage and reprocessing since 1953. Reprocessing of SNF has resulted in an existing inventory of 1.5 million gallons of radioactive sodium-bearing liquid waste and 3800 cubic meters (m 3 ) of calcine, in addition to the 768 metric tons (MT) of SNF and various other fuel materials in inventory. To date, the major activity of the ICPP has been the reprocessing of SNF to recover fissile uranium; however, recent changes in world events have diminished the demand to recover and recycle this material. As a result, DOE has discontinued reprocessing SNF for uranium recovery, making the need to properly manage and dispose of these and future materials a high priority. In accordance with the Nuclear Waste Policy Act (NWPA) of 1982, as amended, disposal of SNF and high-level waste (HLW) is planned for a geological repository. Preparation of SNF, HLW, and other radioactive wastes for disposal may include mechanical, physical, and/or chemical processes. This plan outlines the program strategy of the ICPP Spent Fuel and Waste Management Technology Development Program (SF ampersand WMTDP) to develop and demonstrate the technology required to ensure that SNF and radioactive waste will properly stored and prepared for final disposal. Program elements in support of acceptable interim storage and waste minimization include: developing and implementing improved radioactive waste treatment technologies; identifying and implementing enhanced decontamination and decommissioning techniques; developing radioactive scrap metal (RSM) recycle capabilities; and developing and implementing improved technologies for the interim storage of SNF

Temperature dependence on sodium-water chemical reaction

International Nuclear Information System (INIS)

Tamura, Kenta; Deguchi, Yoshihiro; Suzuki, Koichi; Takata, Takashi; Yamaguchi, Akira; Kikuchi, Shin; Ohshima, Hiroyuki

2012-01-01

In a sodium-cooled fast reactor (SFR), liquid sodium is used as a heat transfer fluid because of its excellent heat transport capability. On the other hand, it has strong chemical reactivity with water vapor. One of the design basis accidents of the SFR is the water leakage into the liquid sodium flow by a breach of heat transfer tubes. This process ends up damages on the heat transport equipment in the SFR. Therefore, the study on sodium-water chemical reactions is of paramount importance for security reasons. This study aims to clarify the sodium-water reaction mechanisms using laser diagnostics. A quasi one-dimensional flame model is also applied to a sodium-water counter-flow reaction field. Temperature, H 2 , H 2 O, OH, Na and Particulate matter were measured using laser induced fluorescence and CARS in the counter-flow reaction field. The temperature of the reaction field was also modified to reduce the condensation of Na in the reaction zone. (author)

Surface-dependent chemical equilibrium constants and capacitances for bare and 3-cyanopropyldimethylchlorosilane coated silica nanochannels.

Science.gov (United States)

Andersen, Mathias Bækbo; Frey, Jared; Pennathur, Sumita; Bruus, Henrik

2011-01-01

We present a combined theoretical and experimental analysis of the solid-liquid interface of fused-silica nanofabricated channels with and without a hydrophilic 3-cyanopropyldimethylchlorosilane (cyanosilane) coating. We develop a model that relaxes the assumption that the surface parameters C(1), C(2), and pK(+) are constant and independent of surface composition. Our theoretical model consists of three parts: (i) a chemical equilibrium model of the bare or coated wall, (ii) a chemical equilibrium model of the buffered bulk electrolyte, and (iii) a self-consistent Gouy-Chapman-Stern triple-layer model of the electrochemical double layer coupling these two equilibrium models. To validate our model, we used both pH-sensitive dye-based capillary filling experiments as well as electro-osmotic current-monitoring measurements. Using our model we predict the dependence of ζ potential, surface charge density, and capillary filling length ratio on ionic strength for different surface compositions, which can be difficult to achieve otherwise. Copyright © 2010 Elsevier Inc. All rights reserved.

Personnel selection, training and certification in the U.S. Army Chemical Demilitarization Program

International Nuclear Information System (INIS)

Howarth, R.J.; Findlay, K.W.; Cohen, S.L.

1991-01-01

This paper describes the major steps taken to assure the US Army, as well as state and federal officials, that the individuals slated to operate and maintain future chemical disposal facilities will be carefully screened, well-trained and certified to safely carry out their tasks. Careful personnel screening, total plant staff training, individual qualification and team certification protect plant personnel, the public and the environment. Experience has shown that the care taken in adequate screening of job applicants for highly technical and potentially hazardous work results in fewer incidents or accidents on the job. To ensure that each individual selected receives appropriate and necessary training, the US Army has constructed a five-building Chemical Demilitarization Training Facility (CDTF), which may set future standards in the hazardous waste disposal industry. The training center contains automated chemical agent material handling equipment, multiple furnace and pollution abatement system dynamic control room simulations and five laboratories for training agent analysis and monitoring personnel. A qualification and certification program marks the end of the training and verifies that plant employees are fully prepared to operate the disposal facility safely

Designing monitoring programs for chemicals of emerging concern in potable reuse--what to include and what not to include?

Science.gov (United States)

Drewes, J E; Anderson, P; Denslow, N; Olivieri, A; Schlenk, D; Snyder, S A; Maruya, K A

2013-01-01

This study discussed a proposed process to prioritize chemicals for reclaimed water monitoring programs, selection of analytical methods required for their quantification, toxicological relevance of chemicals of emerging concern regarding human health, and related issues. Given that thousands of chemicals are potentially present in reclaimed water and that information about those chemicals is rapidly evolving, a transparent, science-based framework was developed to guide prioritization of which compounds of emerging concern (CECs) should be included in reclaimed water monitoring programs. The recommended framework includes four steps: (1) compile environmental concentrations (e.g., measured environmental concentration or MEC) of CECs in the source water for reuse projects; (2) develop a monitoring trigger level (MTL) for each of these compounds (or groups thereof) based on toxicological relevance; (3) compare the environmental concentration (e.g., MEC) to the MTL; CECs with a MEC/MTL ratio greater than 1 should be prioritized for monitoring, compounds with a ratio less than '1' should only be considered if they represent viable treatment process performance indicators; and (4) screen the priority list to ensure that a commercially available robust analytical method is available for that compound.

H2-dependent attachment kinetics and shape evolution in chemical vapor deposition graphene growth

Science.gov (United States)

Meca, Esteban; Shenoy, Vivek B.; Lowengrub, John

2017-09-01

Experiments on graphene growth through chemical vapor deposition (CVD) involving methane (CH4) and hydrogen (H2) gases reveal a complex shape evolution and a non-monotonic dependence on the partial pressure of H2 ({{p}{{\\text{H}2}}} ). To explain these intriguing observations, we develop a microkinetic model for the stepwise decomposition of CH4 into mobile radicals and consider two possible mechanisms of attachment to graphene crystals: CH radicals to hydrogen-decorated edges of the crystals and C radicals to bare crystal edges. We derive an effective mass flux and an effective kinetic coefficient, both of which depend on {{p}{{\\text{H}2}}} , and incorporate these into a phase field model. The model reproduces both the non-monotonic dependence on {{p}{{\\text{H}2}}} and the characteristic shapes of graphene crystals observed in experiments. At small {{p}{{\\text{H}2}}} , growth is limited by the kinetics of attachment while at large {{p}{{\\text{H}2}}} growth is limited because the effective mass flux is small. We also derive a simple analytical model that captures the non-monotone behavior, enables the two mechanisms of attachment to be distinguished and provides guidelines for CVD growth of defect-free 2D crystals.

Prioritization methodology for chemical replacement

Science.gov (United States)

Cruit, Wendy; Goldberg, Ben; Schutzenhofer, Scott

1995-01-01

to be quantitatively compared in several categories, and a QFD matrix which allows process/chemical pairs to be rated against one another for importance (using consistent categories). Depending on the need for application, one can choose the part(s) needed or have the methodology completed in its entirety. For example, if a program needs to show the risk of changing a process/chemical one may choose to use part of Matrix A and Matrix C. If a chemical is being used, and the process must be changed; one might use the Process Concerns part of Matrix D for the existing process and all possible replacement processes. If an overall analysis of a program is needed, one may request the QFD to be completed.

Advances in mixed-integer programming methods for chemical production scheduling.

Science.gov (United States)

Velez, Sara; Maravelias, Christos T

2014-01-01

The goal of this paper is to critically review advances in the area of chemical production scheduling over the past three decades and then present two recently proposed solution methods that have led to dramatic computational enhancements. First, we present a general framework and problem classification and discuss modeling and solution methods with an emphasis on mixed-integer programming (MIP) techniques. Second, we present two solution methods: (a) a constraint propagation algorithm that allows us to compute parameters that are then used to tighten MIP scheduling models and (b) a reformulation that introduces new variables, thus leading to effective branching. We also present computational results and an example illustrating how these methods are implemented, as well as the resulting enhancements. We close with a discussion of open research challenges and future research directions.

Lessons Learned on University Education Programs of Chemical Engineering Principles for Nuclear Plant Operations - 13588

International Nuclear Information System (INIS)

Ryu, Jun-hyung

2013-01-01

University education aims to supply qualified human resources for industries. In complex large scale engineering systems such as nuclear power plants, the importance of qualified human resources cannot be underestimated. The corresponding education program should involve many topics systematically. Recently a nuclear engineering program has been initiated in Dongguk University, South Korea. The current education program focuses on undergraduate level nuclear engineering students. Our main objective is to provide industries fresh engineers with the understanding on the interconnection of local parts and the entire systems of nuclear power plants and the associated systems. From the experience there is a huge opportunity for chemical engineering disciple in the context of giving macroscopic overview on nuclear power plant and waste treatment management by strengthening the analyzing capability of fundamental situations. (authors)

Combustion of hydrogen-air jets in local chemical equilibrium: A guide to the CHARNAL computer program

Science.gov (United States)

Spalding, D. B.; Launder, B. E.; Morse, A. P.; Maples, G.

1974-01-01

A guide to a computer program, written in FORTRAN 4, for predicting the flow properties of turbulent mixing with combustion of a circular jet of hydrogen into a co-flowing stream of air is presented. The program, which is based upon the Imperial College group's PASSA series, solves differential equations for diffusion and dissipation of turbulent kinetic energy and also of the R.M.S. fluctuation of hydrogen concentration. The effective turbulent viscosity for use in the shear stress equation is computed. Chemical equilibrium is assumed throughout the flow.

TIMOC-ESP, Time-Dependent Response Function by Monte-Carlo with Interface to Program TIMOC-72

International Nuclear Information System (INIS)

Jaarsma, R.; Perlando, J.M.; Rief, H.

1981-01-01

1 - Description of problem or function: TIMOC-ESP is an 'Event Scanning Program' to analyse the events (collision or boundary crossing parameters) of Monte Carlo particle transport problems. It is a modular program and belongs to the TIMOC code system. Whilst TIMOC-72 deals with stationary problems, the time-dependence is dealt with in ESP. TIMOC-ESP is primarily designed to calculate the time-dependent response functions such as energy-dependent fluxes and currents at interfaces. 2 - Method of solution: The output of TIMOC-72 is transferred to TIMOC-ESP using a data set which acts as an interface between the two programs. Time dependent transport events are sampled at each crossing of any specified boundary in TIMOC. TIMOC-72 provides the parameters for ESP which are: - time of the event; - neutron weight; - cosine of the angle between the flight direction and the normal to the surface; - the indices of both regions; - the history number. Fundamentally, three time options are permitted by ESP, which give the current, the angular flux and the time-integrated flux functions between two specified regions. An eventual extension to other quantities is simple and straight- forward - ESP will accept input data for other options such as the calculation of the point flux, the collision density and the flux derived from this estimator, but the coding required for these calculations has yet to be implemented (1977). 3 - Restrictions on the complexity of the problem: The number of parameters must be between 5 and 50. The number of time intervals is at most 50

SITE PROGRAM DEMONSTRATION ECO LOGIC INTERNATIONAL GAS-PHASE CHEMICAL REDUCTION PROCESS, BAY CITY, MICHIGAN TECHNOLOGY EVALUATION REPORT

Science.gov (United States)

The SITE Program funded a field demonstration to evaluate the Eco Logic Gas-Phase Chemical Reduction Process developed by ELI Eco Logic International Inc. (ELI), Ontario, Canada. The Demonstration took place at the Middleground Landfill in Bay City, Michigan using landfill wa...

Robust automated mass spectra interpretation and chemical formula calculation using mixed integer linear programming.

Science.gov (United States)

Baran, Richard; Northen, Trent R

2013-10-15

Untargeted metabolite profiling using liquid chromatography and mass spectrometry coupled via electrospray ionization is a powerful tool for the discovery of novel natural products, metabolic capabilities, and biomarkers. However, the elucidation of the identities of uncharacterized metabolites from spectral features remains challenging. A critical step in the metabolite identification workflow is the assignment of redundant spectral features (adducts, fragments, multimers) and calculation of the underlying chemical formula. Inspection of the data by experts using computational tools solving partial problems (e.g., chemical formula calculation for individual ions) can be performed to disambiguate alternative solutions and provide reliable results. However, manual curation is tedious and not readily scalable or standardized. Here we describe an automated procedure for the robust automated mass spectra interpretation and chemical formula calculation using mixed integer linear programming optimization (RAMSI). Chemical rules among related ions are expressed as linear constraints and both the spectra interpretation and chemical formula calculation are performed in a single optimization step. This approach is unbiased in that it does not require predefined sets of neutral losses and positive and negative polarity spectra can be combined in a single optimization. The procedure was evaluated with 30 experimental mass spectra and was found to effectively identify the protonated or deprotonated molecule ([M + H](+) or [M - H](-)) while being robust to the presence of background ions. RAMSI provides a much-needed standardized tool for interpreting ions for subsequent identification in untargeted metabolomics workflows.

Size dependent optical characteristics of chemically deposited

Indian Academy of Sciences (India)

Keywords. Thin film; ZnS; CBD method; optical properties. Abstract. ZnS thin films of different thicknesses were prepared by chemical bath deposition using thiourea and zinc acetate as S2- and Zn2+ source. The effect of film thickness on the optical and structural properties was studied. The optical absorption studies in the ...

Generation Expansion Planning With Large Amounts of Wind Power via Decision-Dependent Stochastic Programming

Energy Technology Data Exchange (ETDEWEB)

Zhan, Yiduo; Zheng, Qipeng P.; Wang, Jianhui; Pinson, Pierre

2017-07-01

Power generation expansion planning needs to deal with future uncertainties carefully, given that the invested generation assets will be in operation for a long time. Many stochastic programming models have been proposed to tackle this challenge. However, most previous works assume predetermined future uncertainties (i.e., fixed random outcomes with given probabilities). In several recent studies of generation assets' planning (e.g., thermal versus renewable), new findings show that the investment decisions could affect the future uncertainties as well. To this end, this paper proposes a multistage decision-dependent stochastic optimization model for long-term large-scale generation expansion planning, where large amounts of wind power are involved. In the decision-dependent model, the future uncertainties are not only affecting but also affected by the current decisions. In particular, the probability distribution function is determined by not only input parameters but also decision variables. To deal with the nonlinear constraints in our model, a quasi-exact solution approach is then introduced to reformulate the multistage stochastic investment model to a mixed-integer linear programming model. The wind penetration, investment decisions, and the optimality of the decision-dependent model are evaluated in a series of multistage case studies. The results show that the proposed decision-dependent model provides effective optimization solutions for long-term generation expansion planning.

The ion dependent change in the mechanism of charge storage of chemically preintercalated bilayered vanadium oxide electrodes

Science.gov (United States)

Clites, Mallory; Pomerantseva, Ekaterina

2017-08-01

Chemical pre-intercalation is a soft chemistry synthesis approach that allows for the insertion of inorganic ions into the interlayer space of layered battery electrode materials prior to electrochemical cycling. Previously, we have demonstrated that chemical pre-intercalation of Na+ ions into the structure of bilayered vanadium oxide (δ-V2O5) results in record high initial capacities above 350 mAh g-1 in Na-ion cells. This performance is attributed to the expanded interlayer spacing and predefined diffusion pathways achieved by the insertion of charge-carrying ions. However, the effect of chemical pre-intercalation of δ-V2O5 has not been studied for other ion-based systems beyond sodium. In this work, we report the effect of the chemically preintercalated alkali ion size on the mechanism of charge storage of δ- MxV2O5 (M = Li, Na, K) in Li-ion, Na-ion, and K-ion batteries, respectively. The interlayer spacing of the δ-MxV2O5 varied depending on inserted ion, with 11.1 Å achieved for Li-preintercalated δ-V2O5, 11.4 Å for Na-preintercalated δ- V2O5, and 9.6 Å for K-preintercalated δ-V2O5. Electrochemical performance of each material has been studied in its respective ion-based system (δ-LixV2O5 in Li-ion cells, δ-NaxV2O5 in Na-ion cells, and δ-KxV2O5 in K-ion cells). All materials demonstrated high initial capacities above 200 mAh g-1. However, the mechanism of charge storage differed depending on the charge-carrying ion, with Li-ion cells demonstrating predominantly pseudocapacitive behavior and Naion and K-ion cells demonstrating a significant portion of capacity from diffusion-limited intercalation processes. In this study, the combination of increased ionic radii of the charge-carrying ions and decreased synthesized interlayer spacing of the bilayered vanadium oxide phase correlates to an increase in the portion of capacity attributed diffusion-limited charge-storage processes.

Distance-dependent diffusion-controlled reaction of •NO and O2•- at chemical equilibrium with ONOO-.

Science.gov (United States)

Botti, Horacio; Möller, Matías N; Steinmann, Daniel; Nauser, Thomas; Koppenol, Willem H; Denicola, Ana; Radi, Rafael

2010-12-16

The fast reaction of (•)NO and O(2)(•-) to give ONOO(-) has been extensively studied at irreversible conditions, but the reasons for the wide variations in observed forward rate constants (3.8 ≤ k(f) ≤ 20 × 10(9) M(-1) s(-1)) remain unexplained. We characterized the diffusion-dependent aqueous (pH > 12) chemical equilibrium of the form (•)NO + O(2)(•-) = ONOO(-) with respect to its dependence on temperature, viscosity, and [ONOO(-)](eq) by determining [ONOO(-)](eq) and [(•)NO](eq). The equilibrium forward reaction rate constant (k(f)(eq)) has negative activation energy, in contrast to that found under irreversible conditions. In contradiction to the law of mass action, we demonstrate that the equilibrium constant depends on ONOO(-) concentration. Therefore, a wide range of k(f)(eq) values could be derived (7.5-21 × 10(9) M(-1) s(-1)). Of general interest, the variations in k(f) can thus be explained by its dependence on the distance between ONOO(-) particles (sites of generation of (•)NO and O(2)(•-)).

A 5-year evaluation of a smoking cessation incentive program for chemical employees.

Science.gov (United States)

Olsen, G W; Lacy, S E; Sprafka, J M; Arceneaux, T G; Potts, T A; Kravat, B A; Gondek, M R; Bond, G G

1991-11-01

This 5-year study of the Dow Chemical Texas Operations 1984-1985 Smoking Cessation Incentive Program (SCIP) evaluated the smoking habits of 1,097 participants and 1,174 nonparticipants. We observed, via questionnaire and saliva cotinine data, that participants were 2.3 times more likely to be long-term (greater than or equal to 5 years) nonusers of tobacco than nonparticipants (10.2% vs 4.4%, P less than or equal to 0.01). However, smoking cessation rates for 3-4 years, 1-2 years, and less than 1 year were similar for participants who remained smokers at the conclusion of SCIP and nonparticipants. Age and the interaction between the management job category and having quit smoking for at least 30 days sometime prior to the worksite program were important predictors of smoking cessation among participants. Thirty-six percent of the participants who were considered exsmokers of 6 months duration at the conclusion of the program in 1985 remained long-term quitters 5 years later. Stress and enjoyment of smoking were the two most important reasons provided by participants for recidivism. The results of this 5-year evaluation demonstrate the heterogeneity of employee participation and success with a worksite smoking cessation program.

Room-temperature and temperature-dependent QSRR modelling for predicting the nitrate radical reaction rate constants of organic chemicals using ensemble learning methods.

Science.gov (United States)

Gupta, S; Basant, N; Mohan, D; Singh, K P

2016-07-01

Experimental determinations of the rate constants of the reaction of NO3 with a large number of organic chemicals are tedious, and time and resource intensive; and the development of computational methods has widely been advocated. In this study, we have developed room-temperature (298 K) and temperature-dependent quantitative structure-reactivity relationship (QSRR) models based on the ensemble learning approaches (decision tree forest (DTF) and decision treeboost (DTB)) for predicting the rate constant of the reaction of NO3 radicals with diverse organic chemicals, under OECD guidelines. Predictive powers of the developed models were established in terms of statistical coefficients. In the test phase, the QSRR models yielded a correlation (r(2)) of >0.94 between experimental and predicted rate constants. The applicability domains of the constructed models were determined. An attempt has been made to provide the mechanistic interpretation of the selected features for QSRR development. The proposed QSRR models outperformed the previous reports, and the temperature-dependent models offered a much wider applicability domain. This is the first report presenting a temperature-dependent QSRR model for predicting the nitrate radical reaction rate constant at different temperatures. The proposed models can be useful tools in predicting the reactivities of chemicals towards NO3 radicals in the atmosphere, hence, their persistence and exposure risk assessment.

O the Size Dependence of the Chemical Properties of Cloud Droplets: Exploratory Studies by Aircraft

Science.gov (United States)

Twohy, Cynthia H.

1992-09-01

Clouds play an important role in the climate of the earth and in the transport and transformation of chemical species, but many questions about clouds remain unanswered. In particular, the chemical properties of droplets may vary with droplet size, with potentially important consequences. The counterflow virtual impactor (CVI) separates droplets from interstitial particles and gases in a cloud and also can collect droplets in discrete size ranges. As such, the CVI is a useful tool for investigating the chemical components present in droplets of different sizes and their potential interactions with cloud processes. The purpose of this work is twofold. First, the sampling characteristics of the airborne CVI are investigated, using data from a variety of experiments. A thorough understanding of CVI properties is necessary in order to utilize the acquired data judiciously and effectively. Although the impaction characteristics of the CVI seem to be predictable by theory, the airborne instrument is subject to influences that may result in a reduced transmission efficiency for droplets, particularly if the inlet is not properly aligned. Ways to alleviate this problem are being investigated, but currently the imperfect sampling efficiency must be taken into account during data interpretation. Relationships between the physical and chemical properties of residual particles from droplets collected by the CVI and droplet size are then explored in both stratiform and cumulus clouds. The effects of various cloud processes and measurement limitations upon these relationships are discussed. In one study, chemical analysis of different -sized droplets sampled in stratiform clouds showed a dependence of chemical composition on droplet size, with larger droplets containing higher proportions of sodium than non-sea-salt sulfate and ammonium. Larger droplets were also associated with larger residual particles, as expected from simple cloud nucleation theory. In a study of marine

Designing monitoring programs for chemicals of emerging concern in potable reuse ⋯ What to include and what not to include?

KAUST Repository

Drewes, Jorg; Anderson, Paul D.; Denslow, Nancy D.; Olivieri, Adam W.; Schlenk, Daniel K.; Snyder, Shane A.; Maruya, Keith

2012-01-01

This study discussed a proposed process to prioritize chemicals for reclaimed water monitoring programs, selection of analytical methods required for their quantification, toxicological relevance of chemicals of emerging concern regarding human health, and related issues. Given that thousands of chemicals are potentially present in reclaimed water and that information about those chemicals is rapidly evolving, a transparent, science-based framework was developed to guide prioritization of which compounds of emerging concern (CECs) should be included in reclaimed water monitoring programs. The recommended framework includes four steps: (1) compile environmental concentrations (e.g., measured environmental concentration or MEC) of CECs in the source water for reuse projects; (2) develop a monitoring trigger level (MTL) for each of these compounds (or groups thereof) based on toxicological relevance; (3) compare the environmental concentration (e.g., MEC) to the MTL; CECs with a MEC/MTL ratio greater than 1 should be prioritized for monitoring, compounds with a ratio less than '1' should only be considered if they represent viable treatment process performance indicators; and (4) screen the priority list to ensure that a commercially available robust analytical method is available for that compound. © IWA Publishing 2013.

Designing monitoring programs for chemicals of emerging concern in potable reuse ⋯ What to include and what not to include?

KAUST Repository

Drewes, Jorg

2012-11-01

This study discussed a proposed process to prioritize chemicals for reclaimed water monitoring programs, selection of analytical methods required for their quantification, toxicological relevance of chemicals of emerging concern regarding human health, and related issues. Given that thousands of chemicals are potentially present in reclaimed water and that information about those chemicals is rapidly evolving, a transparent, science-based framework was developed to guide prioritization of which compounds of emerging concern (CECs) should be included in reclaimed water monitoring programs. The recommended framework includes four steps: (1) compile environmental concentrations (e.g., measured environmental concentration or MEC) of CECs in the source water for reuse projects; (2) develop a monitoring trigger level (MTL) for each of these compounds (or groups thereof) based on toxicological relevance; (3) compare the environmental concentration (e.g., MEC) to the MTL; CECs with a MEC/MTL ratio greater than 1 should be prioritized for monitoring, compounds with a ratio less than \\'1\\' should only be considered if they represent viable treatment process performance indicators; and (4) screen the priority list to ensure that a commercially available robust analytical method is available for that compound. © IWA Publishing 2013.

Out-of-pile experiments performed in the U.S. Fuel Cladding Chemical Interaction (FCCI) program

Energy Technology Data Exchange (ETDEWEB)

Adamson, M G [General Electric Company, Vallecitos Nuclear Center, Pleasanton, CA (United States)

1977-04-01

Since 1972 a variety of out-of-pile experiments have been performed as part of the U.S. National Fuel-Cladding Chemical Interaction (FCCI) Program. In the present paper results from these experiments are presented together with descriptions of many of the experimental techniques employed to obtain them. Although the main emphasis of the paper is on experiments designed to characterize FCCI with Type-316-SS cladding, considerable attention is also paid to the following FCCI-related topics: thermodynamics of and phase equilibria in mixed oxide fuel and fission product compounds, fission product and cladding component thermo-transport, and chemical behavior of candidate oxygen-absorber materials (buffer/getters). Detailed interpretations of these results in terms of FCCI mechanisms are presented in a companion paper. (author)

Sibiriline, a new small chemical inhibitor of receptor-interacting protein kinase 1, prevents immune-dependent hepatitis.

Science.gov (United States)

Le Cann, Fabienne; Delehouzé, Claire; Leverrier-Penna, Sabrina; Filliol, Aveline; Comte, Arnaud; Delalande, Olivier; Desban, Nathalie; Baratte, Blandine; Gallais, Isabelle; Piquet-Pellorce, Claire; Faurez, Florence; Bonnet, Marion; Mettey, Yvette; Goekjian, Peter; Samson, Michel; Vandenabeele, Peter; Bach, Stéphane; Dimanche-Boitrel, Marie-Thérèse

2017-09-01

Necroptosis is a regulated form of cell death involved in several disease models including in particular liver diseases. Receptor-interacting protein kinases, RIPK1 and RIPK3, are the main serine/threonine kinases driving this cell death pathway. We screened a noncommercial, kinase-focused chemical library which allowed us to identify Sibiriline as a new inhibitor of necroptosis induced by tumor necrosis factor (TNF) in Fas-associated protein with death domain (FADD)-deficient Jurkat cells. Moreover, Sib inhibits necroptotic cell death induced by various death ligands in human or mouse cells while not protecting from caspase-dependent apoptosis. By using competition binding assay and recombinant kinase assays, we demonstrated that Sib is a rather specific competitive RIPK1 inhibitor. Molecular docking analysis shows that Sib is trapped closed to human RIPK1 adenosine triphosphate-binding site in a relatively hydrophobic pocket locking RIPK1 in an inactive conformation. In agreement with its RIPK1 inhibitory property, Sib inhibits both TNF-induced RIPK1-dependent necroptosis and RIPK1-dependent apoptosis. Finally, Sib protects mice from concanavalin A-induced hepatitis. These results reveal the small-molecule Sib as a new RIPK1 inhibitor potentially of interest for the treatment of immune-dependent hepatitis. © 2017 Federation of European Biochemical Societies.

Isothermal chemical denaturation of large proteins: Path-dependence and irreversibility.

Science.gov (United States)

Wafer, Lucas; Kloczewiak, Marek; Polleck, Sharon M; Luo, Yin

2017-12-15

State functions (e.g., ΔG) are path independent and quantitatively describe the equilibrium states of a thermodynamic system. Isothermal chemical denaturation (ICD) is often used to extrapolate state function parameters for protein unfolding in native buffer conditions. The approach is prudent when the unfolding/refolding processes are path independent and reversible, but may lead to erroneous results if the processes are not reversible. The reversibility was demonstrated in several early studies for smaller proteins, but was assumed in some reports for large proteins with complex structures. In this work, the unfolding/refolding of several proteins were systematically studied using an automated ICD instrument. It is shown that: (i) the apparent unfolding mechanism and conformational stability of large proteins can be denaturant-dependent, (ii) equilibration times for large proteins are non-trivial and may introduce significant error into calculations of ΔG, (iii) fluorescence emission spectroscopy may not correspond to other methods, such as circular dichroism, when used to measure protein unfolding, and (iv) irreversible unfolding and hysteresis can occur in the absence of aggregation. These results suggest that thorough confirmation of the state functions by, for example, performing refolding experiments or using additional denaturants, is needed when quantitatively studying the thermodynamics of protein unfolding using ICD. Copyright © 2017 Elsevier Inc. All rights reserved.

Chemical shift-dependent apparent scalar couplings: An alternative concept of chemical shift monitoring in multi-dimensional NMR experiments

International Nuclear Information System (INIS)

Kwiatkowski, Witek; Riek, Roland

2003-01-01

The paper presents an alternative technique for chemical shift monitoring in a multi-dimensional NMR experiment. The monitored chemical shift is coded in the line-shape of a cross-peak through an apparent residual scalar coupling active during an established evolution period or acquisition. The size of the apparent scalar coupling is manipulated with an off-resonance radio-frequency pulse in order to correlate the size of the coupling with the position of the additional chemical shift. The strength of this concept is that chemical shift information is added without an additional evolution period and accompanying polarization transfer periods. This concept was incorporated into the three-dimensional triple-resonance experiment HNCA, adding the information of 1 H α chemical shifts. The experiment is called HNCA coded HA, since the chemical shift of 1 H α is coded in the line-shape of the cross-peak along the 13 C α dimension

Different biogenetic causal explanations and attitudes towards persons with major depression, schizophrenia and alcohol dependence: is the concept of a chemical imbalance beneficial?

Science.gov (United States)

Speerforck, Sven; Schomerus, Georg; Pruess, Susanne; Angermeyer, Matthias C

2014-10-01

It is unclear whether different biogenetic causal beliefs affect stigmatization of mentally-ill patients differently. It has been argued that in particular believing in a 'chemical imbalance' as a cause of mental disorder might be associated with more tolerant attitudes. In a representative population survey in Germany (n=3642), using unlabelled case vignettes of persons with depression, schizophrenia, or alcohol dependence, we elicited agreement with three different biogenetic explanations of the illness: 'Chemical imbalance of the brain', 'brain disease' and 'heredity'. We further investigated emotional reactions as well as the desire for social distance. For each vignette condition we calculated linear regressions with each biogenetic explanation as independent and emotional reactions as well as social distance as dependent variable controlling for socio-demographic variables. Our cross-sectional study does not allow statements regarding causality and the explanatory power of our statistical models was low. 'Chemical imbalance of the brain' and 'brain disease' were both associated with a stronger desire for social distance in schizophrenia and depression, and with more social acceptance in alcohol dependence, whereas 'heredity' was not significantly associated with social distance in any of the investigated illnesses. All three biogenetic causal beliefs were associated with more fear in all three illnesses. Our study corroborates findings that biogenetic explanations have different effects in different disorders, and seem to be harmful in depression and schizophrenia. A particular de-stigmatizing potential of the causal belief 'chemical imbalance' could not be found. Implications for useful anti-stigma messages are discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

The Study of Implement of HCS Program at Hazardous Chemicals Knowledge and Safety performance in Tehran refinery, s laboratory unit

Directory of Open Access Journals (Sweden)

N. Hassanzadeh-Rangi

2008-10-01

Full Text Available Background and aims   The HCS standard includes listing of chemicals, labeling of chemical  containers, preparation of material safety data sheets, writing plan and employee training  programs. The aim of this study was to determine the influence of implemented program to enhance the knowledge and safety performance level of employees.   Methods   The knowledge level and unsafe act ratio were measured using both questionnaire  and behavior checklist (with safety sampling method before and after enforcing this interface.   Results   In this study, the mean and standard deviation of the knowledge level of employees  related to chemical safety before enforcing the interface was 46% and 14%. However, after  enforcing the interface, mean and standard deviation was 88% and 12%. The paired-t-test result   in this parameter was significant (p-value <0.0001. The mean and standard deviation of  knowledge level of employees related to warning labels before to enforcing the interface was 29%  and 22%. After enforcing the interface, mean and standard deviation was 80% and 16%. The paired-t-test result in this parameter was significant (p-value <0.0001. The mean and standard  deviation of the knowledge level of employees related to hazard communication methods before enforcing the interface was 25% and 11%. After enforcing the interface, mean and standard deviation was 79% and 16%. The paired-t-test result in this parameter was significant (p-value   <0.001.   Conclusion   The obtained result revealed that enhancement of the knowledge related to chemical safety, hazard communication methods and warning labels was significant. Statistical paired-t-test and control chart methods was used to comparison between unsafe act ratio before  and after enforcing the interface. The mean and standard deviation of unsafe act ratio before implementation of HCS program was 23.6% and 5.49%. However, mean and standard deviation of unsafe act ratio

Program overview: Subsurface science program

International Nuclear Information System (INIS)

1994-03-01

The OHER Subsurface Science Program is DOE's core basic research program concerned with subsoils and groundwater. These practices have resulted in contamination by mixtures of organic chemicals, inorganic chemicals, and radionuclides. A primary long-term goal is to provide a foundation of knowledge that will lead to the reduction of environmental risks and to cost-effective cleanup strategies. Since the Program was initiated in 1985, a substantial amount of research in hydrogeology, subsurface microbiology, and the geochemistry of organically complexed radionuclides has been completed, leading to a better understanding of contaminant transport in groundwater and to new insights into microbial distribution and function in the subsurface environments. The Subsurface Science Program focuses on achieving long-term scientific advances that will assist DOE in the following key areas: providing the scientific basis for innovative in situ remediation technologies that are based on a concept of decontamination through benign manipulation of natural systems; understanding the complex mechanisms and process interactions that occur in the subsurface; determining the influence of chemical and geochemical-microbial processes on co-contaminant mobility to reduce environmental risks; improving predictions of contaminant transport that draw on fundamental knowledge of contaminant behavior in the presence of physical and chemical heterogeneities to improve cleanup effectiveness and to predict environmental risks

Specific and Optional Curriculum: An Experience in the Undergraduate Program of Chemical Engineering in Cienfuegos University, Cuba

Science.gov (United States)

Martínez, Yolanda García; Velázquez, Claudia Alvarado; Castillo, Rolando Delgado

2016-01-01

This paper pursues to define the pillars for designing the specific (SC) and optional curricula (OC) of Unit Operations and Processes (UOP) Discipline in the Chemical Engineering Program. To achieve this objective a methodology was developed, which was characterized by the participation of every member in the educational process: professors,…

NNEPEQ: Chemical equilibrium version of the Navy/NASA Engine Program

Science.gov (United States)

Fishbach, Laurence H.; Gordon, Sanford

1988-01-01

The Navy NASA Engine Program, NNEP, currently is in use at a large number of government agencies, commercial companies and universities. This computer code has bee used extensively to calculate the design and off-design (matched) performance of a broad range of turbine engines, ranging from subsonic turboprops to variable cycle engines for supersonic transports. Recently, there has been increased interest in applications for which NNEP was not capable of simulating, namely, high Mach applications, alternate fuels including cryogenics, and cycles such as the gas generator air-turbo-rocker (ATR). In addition, there is interest in cycles employing ejectors such as for military fighters. New engine component models had to be created for incorporation into NNEP, and it was found necessary to include chemical dissociation effects of high temperature gases. The incorporation of these extended capabilities into NNEP is discussed and some of the effects of these changes are illustrated.

NNEPEQ - Chemical equilibrium version of the Navy/NASA Engine Program

Science.gov (United States)

Fishbach, L. H.; Gordon, S.

1989-01-01

The Navy NASA Engine Program, NNEP, currently is in use at a large number of government agencies, commercial companies and universities. This computer code has been used extensively to calculate the design and off-design (matched) performance of a broad range of turbine engines, ranging from subsonic turboprops to variable cycle engines for supersonic transports. Recently, there has been increased interest in applications for which NNEP was not capable of simulating, namely, high Mach applications, alternate fuels including cryogenics, and cycles such as the gas generator air-turbo-rocker (ATR). In addition, there is interest in cycles employing ejectors such as for military fighters. New engine component models had to be created for incorporation into NNEP, and it was found necessary to include chemical dissociation effects of high temperature gases. The incorporation of these extended capabilities into NNEP is discussed and some of the effects of these changes are illustrated.

Pilot study to determine interest of adult civilian dependents of active duty military personnel in participation in a weight control program.

Science.gov (United States)

Bukhari, Asma; Roberts, Susan B; Young, Andrew J; McGraw, Susan; Dallal, Gerard E; Das, Sai Krupa

2014-03-01

Adult civilian dependents of active duty military personnel (ADMP) may play a central role in influencing the home food environment and the risk of overweight and obesity in American Warfighters and military families. However, there is no information on whether this group would be receptive to weight control programs. We conducted a survey to determine the level of interest of adult civilian dependents of ADMP in participating in a group weight control program. Subjects were a convenience sample of 191 adult civilian dependents of ADMP (94% women, 6% men) based in Massachusetts and aged 33.8 ± 8.4 years, body mass index 25.5 ± 5.5 kg/m(2). Overall, there was a significant effect of body mass index on interest in program participation (p = 0.004). Eighty five percent of overweight participants and 100% of obese participants reported being Moderately Likely or Very Likely to participate in a provided weight control program. In overweight and obese survey respondents there was no significant effect of ADMP rank on interest in program participation (p = 0.34). These findings suggest that overweight and obese adult civilian dependents of ADMP may be very receptive targets for programs to control overweight and obesity in military families. Reprint & Copyright © 2014 Association of Military Surgeons of the U.S.

AMDTreat 5.0+ with PHREEQC titration module to compute caustic chemical quantity, effluent quality, and sludge volume

Science.gov (United States)

Cravotta, Charles A.; Means, Brent P; Arthur, Willam; McKenzie, Robert M; Parkhurst, David L.

2015-01-01

Alkaline chemicals are commonly added to discharges from coal mines to increase pH and decrease concentrations of acidity and dissolved aluminum, iron, manganese, and associated metals. The annual cost of chemical treatment depends on the type and quantities of chemicals added and sludge produced. The AMDTreat computer program, initially developed in 2003, is widely used to compute such costs on the basis of the user-specified flow rate and water quality data for the untreated AMD. Although AMDTreat can use results of empirical titration of net-acidic or net-alkaline effluent with caustic chemicals to accurately estimate costs for treatment, such empirical data are rarely available. A titration simulation module using the geochemical program PHREEQC has been incorporated with AMDTreat 5.0+ to improve the capability of AMDTreat to estimate: (1) the quantity and cost of caustic chemicals to attain a target pH, (2) the chemical composition of the treated effluent, and (3) the volume of sludge produced by the treatment. The simulated titration results for selected caustic chemicals (NaOH, CaO, Ca(OH)2, Na2CO3, or NH3) without aeration or with pre-aeration can be compared with or used in place of empirical titration data to estimate chemical quantities, treated effluent composition, sludge volume (precipitated metals plus unreacted chemical), and associated treatment costs. This paper describes the development, evaluation, and potential utilization of the PHREEQC titration module with the new AMDTreat 5.0+ computer program available at http://www.amd.osmre.gov/.

Chemical Equation Balancing.

Science.gov (United States)

Blakley, G. R.

1982-01-01

Reviews mathematical techniques for solving systems of homogeneous linear equations and demonstrates that the algebraic method of balancing chemical equations is a matter of solving a system of homogeneous linear equations. FORTRAN programs using this matrix method to chemical equation balancing are available from the author. (JN)

Chemical Equilibrium And Transport (CET)

Science.gov (United States)

Mcbride, B. J.

1991-01-01

Powerful, machine-independent program calculates theoretical thermodynamic properties of chemical systems. Aids in design of compressors, turbines, engines, heat exchangers, and chemical processing equipment.

CHEMICAL COMPOSITION AND NUTRITIVE VALUE OF MAIZE STEMS DEPENDING ON THE CUTTING HEIGHT OF PLANTS AT HARVEST

Directory of Open Access Journals (Sweden)

Ireneus KOWALIK

2013-12-01

Full Text Available Studies were carried out in the two years in Trzcianka near Nowy Tomyśl, on brown soil, IIIa – IVa with pH 7.1 – 7.2. Plants of five maize cultivars were cut at the height of 15 cm and 55 cm. The lower parts of stems with leaves which remain on the field in case of high cutting, were characterized by a smaller content of protein and by a greater content of fibre, in comparison with the higher parts of plants. The energetic value of 1 kg of dry matter of the lower 40 cm part with leaves expressed in MJ NEL, in spite of significant differences in the chemical composition, was only insignificantly lower than the upper part. The content of dry matter, the chemical composition and the energetic value of both parts differed, depending on the cultivar.

[Family Health Program and children palliative care: listening the relatives of technology dependent children].

Science.gov (United States)

Rabello, Cláudia Azevedo Ferreira Guimarães; Rodrigues, Paulo Henrique de Almeida

2010-03-01

This study discusses the creation of a new children palliative care program based on the Family Health Program, considering the level of care at home and yielding to family requests. The study focused on eighteen members of nine families of technology dependent children (TDC) who were hospital patients at Instituto Fernandes Figueira (IFF): four who are being assisted by its palliative care program Programa de Assistência Domiciliar Interdisciplinar (PADI); three who were inpatients waiting for inclusion in the Program, and finally two inpatients already included in PADI. PADI was chosen because it is the only child palliative care program in Brazil. The results are positive in regards to the connection established between the families and the health care team, the reception of the children, the explanation to the family concerning the disease, and the functional dynamics between the PADI and IFF. As negative points, difficulties arose as a result of the implementation of the program, from its continuity to the worsening or illness of the entire family. In conclusion, although the PADI is the IFF's way of discharging patients, the domiciliary cares taken by the Family Health Program, well articulated with the healthcare system, would be ideal for being the adequate assistance for such.

Large-scale production of megakaryocytes from human pluripotent stem cells by chemically defined forward programming.

Science.gov (United States)

Moreau, Thomas; Evans, Amanda L; Vasquez, Louella; Tijssen, Marloes R; Yan, Ying; Trotter, Matthew W; Howard, Daniel; Colzani, Maria; Arumugam, Meera; Wu, Wing Han; Dalby, Amanda; Lampela, Riina; Bouet, Guenaelle; Hobbs, Catherine M; Pask, Dean C; Payne, Holly; Ponomaryov, Tatyana; Brill, Alexander; Soranzo, Nicole; Ouwehand, Willem H; Pedersen, Roger A; Ghevaert, Cedric

2016-04-07

The production of megakaryocytes (MKs)--the precursors of blood platelets--from human pluripotent stem cells (hPSCs) offers exciting clinical opportunities for transfusion medicine. Here we describe an original approach for the large-scale generation of MKs in chemically defined conditions using a forward programming strategy relying on the concurrent exogenous expression of three transcription factors: GATA1, FLI1 and TAL1. The forward programmed MKs proliferate and differentiate in culture for several months with MK purity over 90% reaching up to 2 × 10(5) mature MKs per input hPSC. Functional platelets are generated throughout the culture allowing the prospective collection of several transfusion units from as few as 1 million starting hPSCs. The high cell purity and yield achieved by MK forward programming, combined with efficient cryopreservation and good manufacturing practice (GMP)-compatible culture, make this approach eminently suitable to both in vitro production of platelets for transfusion and basic research in MK and platelet biology.

Current Chemical Risk Management Activities

Science.gov (United States)

EPA's existing chemicals programs address pollution prevention, risk assessment, hazard and exposure assessment and/or characterization, and risk management for chemicals substances in commercial use.

A swinging seesaw as a novel model mechanism for time-dependent hormesis under dose-dependent stimulatory and inhibitory effects: A case study on the toxicity of antibacterial chemicals to Aliivibrio fischeri.

Science.gov (United States)

Sun, Haoyu; Calabrese, Edward J; Zheng, Min; Wang, Dali; Pan, Yongzheng; Lin, Zhifen; Liu, Ying

2018-08-01

Hormesis occurs frequently in broadly ranging biological areas (e.g. plant biology, microbiology, biogerontology), toxicology, pharmacology and medicine. While numerous mechanisms (e.g. receptor and pathway mediated pathway responses) account for stimulatory and inhibitory features of hormetic dose responses, the vast majority emphasizes the inclusion of many doses but only one timepoint or use of a single optimized dose that is assessed over a broad range of timepoints. In this paper, a toxicity study was designed using a large number of properly spaced doses with responses determined over a large number of timepoints, which could help us reveal the underlying mechanism of hormesis. We present the results of a dose-time-response study on hormesis using five antibacterial chemicals on the bioluminescence of Aliivibrio fischeri, measuring expression of protein mRNA based on quorum sensing, simulating bioluminescent reaction and analyzing toxic actions of test chemicals. The findings show dose-time-dependent responses conforming to the hormetic dose-response model, while revealing unique response dynamics between agent induced stimulatory and inhibitory effects within bacterial growth phase dynamics. These dynamic dose-time features reveal a type of biological seesaw model that integrates stimulatory and inhibitory responses within unique growth phase, dose and time features, which has faultlessly explained the time-dependent hormetic phenomenon induced by five antibacterial chemicals (characterized by low-dose stimulation and high-dose inhibition). This study offers advances in understanding cellular dynamics, the biological integration of diverse and opposing responses and their role in evolutionary adaptive strategies to chemicals, which can provide new insight into the mechanistic investigation of hormesis. Copyright © 2018 Elsevier Ltd. All rights reserved.

Environmentally benign chemical synthesis and processing

International Nuclear Information System (INIS)

Hancock, K.G.

1992-01-01

A new era of university-industry-government partnership is required to address the intertwined problems of industrial economic competitiveness and environmental quality. Chemicals that go up the stacks and down the drains are simultaneously a serious detriment to the environment, a waste of natural resources, and a threat to industrial profitability. Recently, the NSF Divisions of Chemistry and chemical and Thermal Systems have joined with the Council for Chemical research in a new grant program to reduce pollution at the source by underwriting research aimed at environmentally benign chemical synthesis and processing. Part of a broader NSF initiative on environmental science research, this new program serves as a model for university-industry-government joint action and technology transfer. Other features of this program and related activities will be described in this paper

Psychological changes in alcohol-dependent patients during a residential rehabilitation program

Directory of Open Access Journals (Sweden)

Giorgi I

2015-12-01

Full Text Available Ines Giorgi,1 Marcella Ottonello,2,3 Giovanni Vittadini,4 Giorgio Bertolotti5 1Psychology Unit, Salvatore Maugeri Foundation, Clinica del Lavoro e della Riabilitazione, IRCCS, Pavia, 2Department of Physical & Rehabilitation Medicine, Salvatore Maugeri Foundation, Clinica del Lavoro e della Riabilitazione, IRCCS, Genoa, 3Department of Medicine, PhD Program in Advanced Sciences and Technologies in Rehabilitation Medicine and Sport, Università di Tor Vergata, Rome, 4Alcohol Rehabilitation Unit, Salvatore Maugeri Foundation, Clinica del Lavoro e della Riabilitazione, IRCCS, Pavia, 5Psychology Unit, Salvatore Maugeri Foundation, Clinica del Lavoro e della Riabilitazione, IRCCS, Tradate, Italy Background: Alcohol-dependent patients usually experience negative affects under the influence of alcohol, and these affective symptoms have been shown to decrease as a result of alcohol-withdrawal treatment. A recent cognitive–affective model suggests an interaction between drug motivation and affective symptoms. The aim of this multicenter study was to evaluate the psychological changes in subjects undergoing a residential rehabilitation program specifically designed for alcohol addiction, and to identify at discharge patients with greater affective symptoms and therefore more at risk of relapse.Materials and methods: The sample included 560 subjects (mean age 46.91±10.2 years who completed 28-day rehabilitation programs for alcohol addiction, following a tailored routine characterized by short duration and high intensity of medical and psychotherapeutic treatment. The psychological clinical profiles of anxiety, depression, psychological distress, psychological well-being, and self-perception of a positive change were assessed using the Cognitive Behavioral Assessment – Outcome Evaluation questionnaire at the beginning and at the end of the program. The changes in the psychological variables of the questionnaire were identified and considered as outcome

OpenMP GNU and Intel Fortran programs for solving the time-dependent Gross-Pitaevskii equation

Science.gov (United States)

Young-S., Luis E.; Muruganandam, Paulsamy; Adhikari, Sadhan K.; Lončar, Vladimir; Vudragović, Dušan; Balaž, Antun

2017-11-01

We present Open Multi-Processing (OpenMP) version of Fortran 90 programs for solving the Gross-Pitaevskii (GP) equation for a Bose-Einstein condensate in one, two, and three spatial dimensions, optimized for use with GNU and Intel compilers. We use the split-step Crank-Nicolson algorithm for imaginary- and real-time propagation, which enables efficient calculation of stationary and non-stationary solutions, respectively. The present OpenMP programs are designed for computers with multi-core processors and optimized for compiling with both commercially-licensed Intel Fortran and popular free open-source GNU Fortran compiler. The programs are easy to use and are elaborated with helpful comments for the users. All input parameters are listed at the beginning of each program. Different output files provide physical quantities such as energy, chemical potential, root-mean-square sizes, densities, etc. We also present speedup test results for new versions of the programs. Program files doi:http://dx.doi.org/10.17632/y8zk3jgn84.2 Licensing provisions: Apache License 2.0 Programming language: OpenMP GNU and Intel Fortran 90. Computer: Any multi-core personal computer or workstation with the appropriate OpenMP-capable Fortran compiler installed. Number of processors used: All available CPU cores on the executing computer. Journal reference of previous version: Comput. Phys. Commun. 180 (2009) 1888; ibid.204 (2016) 209. Does the new version supersede the previous version?: Not completely. It does supersede previous Fortran programs from both references above, but not OpenMP C programs from Comput. Phys. Commun. 204 (2016) 209. Nature of problem: The present Open Multi-Processing (OpenMP) Fortran programs, optimized for use with commercially-licensed Intel Fortran and free open-source GNU Fortran compilers, solve the time-dependent nonlinear partial differential (GP) equation for a trapped Bose-Einstein condensate in one (1d), two (2d), and three (3d) spatial dimensions for

The efficacy of chemical agents in cleaning and disinfection programs

Directory of Open Access Journals (Sweden)

Silva Martins Alzira

2001-09-01

Full Text Available Abstract Background Due to the growing number of outbreaks of infection in hospital nurseries, it becomes essential to set up a sanitation program that indicates that the appropriate chemical agent was chosen for application in the most effective way. Method For the purpose of evaluating the efficacy of a chemical agent, the minimum inhibitory concentration (MIC was reached by the classic method of successive broth dilutions. The reference bacteria utilized were Bacillus subtilis var. globigii ATCC 9372, Bacillus stearothermophilus ATCC 7953, Escherichia coli ATCC 25922, Staphylococcus aureus ATCC 25923. The strains of Enterobacter cloacae IAL 1976 (Adolfo Lutz Institute, Serratia marcescens IAL 1478 and Acinetobactev calcoaceticus IAL 124 (ATCC 19606, were isolated from material collected from babies involved in outbreaks of infection in hospital nurseries. Results The MIC intervals, which reduced bacteria populations over 08 log10, were: 59 to 156 mg/L of quaternarium ammonium compounds (QACs; 63 to 10000 mg/L of chlorhexidine digluconate; 1375 to 3250 mg/L of glutaraldehyde; 39 to 246 mg/L of formaldehyde; 43750 to 87500 mg/L of isopropanol or ethanol; 1250 to 6250 mg/L of iodine in polyvinyl-pyrolidone complexes, 150 to 4491 mg/L of chlorine-releasing-agents (CRAs; 469 to 2500 mg/L of hydrogen peroxide; and, 2310 to 18500 mg/L of peracetic acid. Conclusions Chlorhexidine showed non inhibitory activity over germinating spores. A. calcoaceticus, was observed to show resistance to the majority of the agents tested, followed by E. cloacae and S. marcescens.

Simulation of uranium transport with variable temperature and oxidation potential: The computer program THCC [Thermo-Hydro-Chemical Coupling

International Nuclear Information System (INIS)

Carnahan, C.L.

1986-12-01

A simulator of reactive chemical transport has been constructed with the capabilities of treating variable temperatures and variable oxidation potentials within a single simulation. Homogeneous and heterogeneous chemical reactions are simulated at temperature-dependent equilibrium, and changes of oxidation states of multivalent elements can be simulated during transport. Chemical mass action relations for formation of complexes in the fluid phase are included explicitly within the partial differential equations of transport, and a special algorithm greatly simplifies treatment of reversible precipitation of solid phases. This approach allows direct solution of the complete set of governing equations for concentrations of all aqueous species and solids affected simultaneously by chemical and physical processes. Results of example simulations of transport, along a temperature gradient, of uranium solution species under conditions of varying pH and oxidation potential and with reversible precipitation of uraninite and coffinite are presented. The examples illustrate how inclusion of variable temperature and oxidation potential in numerical simulators can enhance understanding of the chemical mechanisms affecting migration of multivalent waste elements

Systemic Analysis, Mapping, Modeling, and Simulation of the Advanced Accelerator Applications Program

International Nuclear Information System (INIS)

Guan, Yue; Laidler, James J.; Morman, James A.

2002-01-01

Advanced chemical separations methods envisioned for use in the Department of Energy Advanced Accelerator Applications (AAA) program have been studied using the Systemic Analysis, Mapping, Modeling, and Simulation (SAMMS) method. This integrated and systematic method considers all aspects of the studied process as one dynamic and inter-dependent system. This particular study focuses on two subjects: the chemical separation processes for treating spent nuclear fuel, and the associated non-proliferation implications of such processing. Two levels of chemical separation models are developed: level 1 models treat the chemical process stages by groups; and level 2 models depict the details of each process stage. Models to estimate the proliferation risks based on proliferation barrier assessment are also developed. This paper describes the research conducted for the single-stratum design in the AAA program. Further research conducted for the multi-strata designs will be presented later. The method and models described in this paper can help in the design of optimized processes that fulfill the chemical separation process specifications and non-proliferation requirements. (authors)

A mathematical model for chemical reactions with actinide elements in the aqueous nitric acid solution: REACT

International Nuclear Information System (INIS)

Tachimori, Shoichi

1990-02-01

A mathematical model of chemical reactions with actinide elements: REACT code, was developed to simulate change of valency states of U, Pu and Np in the aqueous nitric acid solution. Twenty seven rate equations for the redox reactions involving some reductants, disproportionation reactions, and radiolytic growth and decay reaction of nitrous acid were programmed in the code . Eight numerical solution methods such as Porsing method to solve the rate equations were incorporated parallel as options depending on the characteristics of the reaction systems. The present report gives a description of the REACT code, e.g., chemical reactions and their rate equations, numerical solution methods, and some examples of the calculation results. A manual and a source file of the program was attached to the appendix. (author)

Computing Equilibrium Chemical Compositions

Science.gov (United States)

Mcbride, Bonnie J.; Gordon, Sanford

1995-01-01

Chemical Equilibrium With Transport Properties, 1993 (CET93) computer program provides data on chemical-equilibrium compositions. Aids calculation of thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93/PC is version of CET93 specifically designed to run within 640K memory limit of MS-DOS operating system. CET93/PC written in FORTRAN.

Idaho Chemical Processing Plant low-level waste grout stabilization development program FY-96 status report

International Nuclear Information System (INIS)

Herbst, A.K.

1996-09-01

The general purpose of the Grout Stabilization Development Program is to solidify and stabilize the liquid low-level wastes (LLW) generated at the Idaho Chemical Processing Plant (ICPP). It is anticipated that LLW will be produced from the following: (1) chemical separation of the tank farm high-activity sodium-bearing waste; (2) retrieval, dissolution, and chemical separation of the aluminum, zirconium, and sodium calcines; (3) facility decontamination processes; and (4) process equipment waste. The main tasks completed this fiscal year as part of the program were chromium stabilization study for sodium-bearing waste and stabilization and solidification of LLW from aluminum and zirconium calcines. The projected LLW will be highly acidic and contain high amounts of nitrates. Both of these are detrimental to Portland cement chemistry; thus, methods to precondition the LLW and to cure the grout were explored. A thermal calcination process, called denitration, was developed to solidify the waste and destroy the nitrates. A three-way blend of Portland cement, blast furnace slag, and fly ash was successfully tested. Grout cubes were prepared at various waste loadings to maximize loading while meeting compressive strength and leach resistance requirements. For the sodium LLW, a 25% waste loading achieves a volume reduction of 3.5 and a compressive strength of 2,500 pounds per square inch while meeting leach, mix, and flow requirements. It was found that the sulfur in the slag reduces the chromium leach rate below regulatory limits. For the aluminum LLW, a 15% waste loading achieves a volume reduction of 8.5 and a compressive strength of 4,350 pounds per square inch while meeting leach requirements. Likewise for zirconium LLW, a 30% waste loading achieves a volume reduction of 8.3 and a compressive strength of 3,570 pounds per square inch

Fiscal 2000 research report on the study on management program for comprehensive assessment of chemical materials; 2000 nendo kagaku busshitsu sogo hyoka kanri program ni kansuru chosa kenkyu

Energy Technology Data Exchange (ETDEWEB)

NONE

2001-03-01

For the realization of environmentally friendly, sound economic activities and the assurance of a safe and peaceful daily life for people, studies were conducted about comprehensive risk assessment and management techniques to use in dealing with chemical substances. Concerning the above-named management program, a workshop was called, where panel discussion and exchange of views and opinions were held. In the study of overseas technological trends, visits were paid to interested institutes and corporations in Denmark, Sweden, and Germany, where hearings were held over the management and manufacture of chemical substances. Concerning the control of chemical substances, surveys were conducted of the control in Japan and abroad and of the methods that businesses and other organizations followed in meeting the control. It was found that the control was being dealt with earnestly in every country and that chemical substances would stay managed under international collaborative conditions. Efforts were being positively exerted by businesses and other organizations to properly manage and reduce chemical substances and to develop and use substitutes. It was found that measures for handling chemical substances were closely knit into business management. (NEDO)

Revisiting the chemical reactivity indices as the state function derivatives. The role of classical chemical hardness

Energy Technology Data Exchange (ETDEWEB)

Malek, Ali; Balawender, Robert, E-mail: rbalawender@ichf.edu.pl [Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, PL-01-224 Warsaw (Poland)

2015-02-07

The chemical reactivity indices as the equilibrium state-function derivatives are revisited. They are obtained in terms of the central moments (fluctuation formulas). To analyze the role of the chemical hardness introduced by Pearson [J. Am. Chem. Soc. 105, 7512 (1983)], the relations between the derivatives up to the third-order and the central moments are obtained. As shown, the chemical hardness and the chemical potential are really the principal indices of the chemical reactivity theory. It is clear from the results presented here that the chemical hardness is not the derivative of the Mulliken chemical potential (this means also not the second derivative of the energy at zero-temperature limit). The conventional quadratic dependence of energy, observed at finite temperature, reduces to linear dependence on the electron number at zero-temperature limit. The chemical hardness plays a double role in the admixture of ionic states to the reference neutral state energy: it determines the amplitude of the admixture and regulates the damping of its thermal factor.

Revisiting the chemical reactivity indices as the state function derivatives. The role of classical chemical hardness

International Nuclear Information System (INIS)

Malek, Ali; Balawender, Robert

2015-01-01

The chemical reactivity indices as the equilibrium state-function derivatives are revisited. They are obtained in terms of the central moments (fluctuation formulas). To analyze the role of the chemical hardness introduced by Pearson [J. Am. Chem. Soc. 105, 7512 (1983)], the relations between the derivatives up to the third-order and the central moments are obtained. As shown, the chemical hardness and the chemical potential are really the principal indices of the chemical reactivity theory. It is clear from the results presented here that the chemical hardness is not the derivative of the Mulliken chemical potential (this means also not the second derivative of the energy at zero-temperature limit). The conventional quadratic dependence of energy, observed at finite temperature, reduces to linear dependence on the electron number at zero-temperature limit. The chemical hardness plays a double role in the admixture of ionic states to the reference neutral state energy: it determines the amplitude of the admixture and regulates the damping of its thermal factor

Roadmap to a Sustainable Structured Trusted Employee Program

Energy Technology Data Exchange (ETDEWEB)

Coates, Cameron W [ORNL; Eisele, Gerhard R [ORNL

2013-08-01

Organizations (facility, regulatory agency, or country) have a compelling interest in ensuring that individuals who occupy sensitive positions affording access to chemical biological, radiological and nuclear (CBRN) materials facilities and programs are functioning at their highest level of reliability. Human reliability and human performance relate not only to security but also focus on safety. Reliability has a logical and direct relationship to trustworthiness for the organization is placing trust in their employees to conduct themselves in a secure, safe, and dependable manner. This document focuses on providing an organization with a roadmap to implementing a successful and sustainable Structured Trusted Employee Program (STEP).

Annual Report 2000. Chemical Structure and Dynamics

Energy Technology Data Exchange (ETDEWEB)

Colson, Steven D.; McDowell, Robin S.

2001-04-15

This annual report describes the research and accomplishments of the Chemical Structure and Dynamics Program in the year 2000, one of six research programs at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) - a multidisciplinary, national scientific user facility and research organization. The Chemical Structure and Dynamics (CS&D) program is meeting the need for a fundamental, molecular-level understanding by 1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; 2) developing a multidisciplinary capability for describing interfacial chemical processes relevant to environmental chemistry; and 3) developing state-of-the-art research and analytical methods for characterizing complex materials of the types found in natural and contaminated systems.

Exercise Dependence

Directory of Open Access Journals (Sweden)

Erdal Vardar

2012-06-01

Full Text Available Exercise dependence define a condition in which a person performs excessive exercise resulting in deterioration of his or her physical and mental health wellness. Despite many clinical research studies on exercise dependence, exact diagnostic criteria has not been developed yet. Clinical evidences concerning etiology, epidemiology, underlying mechanisms and treatment of exercise dependence are still not sufficient. Moreover, evaluation of this clinical disorder within dependency perspective is a fairly new concept. Recent studies have shown that exercise dependence has similar features like chemical substance dependence with regards to withdrawal and tolerance symptoms. The aim of this review was to briefly evaluate diagnostic and clinical features of exercise dependence. [Archives Medical Review Journal 2012; 21(3.000: 163-173

Significance of chemical recognition cues is context dependent in ants

DEFF Research Database (Denmark)

Bos, N.; Guerrieri, F.J.; d'Ettorre, P.

2010-01-01

signatures, composed primarily of long-chain cuticular hydrocarbons. These signatures are colony specific and allow discrimination between nestmates and non-nestmates. Nevertheless, the mechanisms underlying detection, perception and information processing of chemical signatures are poorly understood. It has...... context, affects aggression against non-nestmates carrying the hydrocarbon profile associated with food. Individual ant workers were able to associate the non-nestmate chemical profile with food. However, conditioned ants were still aggressive when encountering a non-nestmate carrying the odour profile...

Achievements and research programs of the Institute for Chemical Coal Processing in the field of conventional coking

Energy Technology Data Exchange (ETDEWEB)

Cieslar, R.; Kaziszyn, I.; Zawistowksi, J.

1986-11-01

This paper describes research programs of the Institute for Chemical Coal Processing in Zabrze on black coal coking and coke use in metallurgy from 1955 to 1990. In 1955-1970 the programs concentrated on coal mixture composition (selective crushing), optimization of coking conditions, mechanical coke treatment. In 1971-1980 research concentrated on coal preparation prior to coking and new coking systems for the Katowice steel plant (heat treatments, design of large coke ovens). The following research programs were implemented in 1981-1985: partial coal charge briquetting, production of foundry coke, coal charge preheating, production of blast furnace coke from black coal from Dobiensko, reducing coke consumption of blast furnaces. In 1986-1990 the Institute will concentrate on the following research programs: coal preparation schemes and coking schemes for coking low-quality weakly caking coals, optimization of coke oven design (e.g. use of packed charge), reducing coke consumption in metallurgy and heating systems, reducing air pollution from coking.

Islamic State and Chemical Weapons

Directory of Open Access Journals (Sweden)

Lukáš Rafay

2016-09-01

Full Text Available The article deals with topic of Islamic State and chemical weapons. The issue is analysed in three dimensions: origin of used chemical weapons and possibility of independent production; known chemical attacks and tactical regularities in their execution; and traits of future chemical terrorist attacks. By providing a thorough examination of the problem, the article aims at predicting the future development of the group’s chemical program as well as describing any prospective chemical terrorist attacks in Europe

Excavation research with chemical explosives

Energy Technology Data Exchange (ETDEWEB)

Vandenberg, William E; Day, Walter C [U.S. Army Engineer Nuclear Cratering Group, Lawrence Radiation Laboratory, Livermore, CA (United States)

1970-05-01

The US Army Engineer Nuclear Cratering Group (NCG) is located at the Lawrence Radiation Laboratory in Livermore, California. NCG was established in 1962 and assigned responsibility for technical program direction of the Corps of Engineers Nuclear Excavation Research Program. The major part of the experimental program has been the execution of chemical explosive excavation experiments. In the past these experiments were preliminary to planned nuclear excavation experiments. The experience gained and technology developed in accomplishing these experiments has led to an expansion of NCG's research mission. The overall research and development mission now includes the development of chemical explosive excavation technology to enable the Corps of Engineers to more economically accomplish Civil Works Construction projects of intermediate size. The current and future chemical explosive excavation experiments conducted by NCG will be planned so as to provide data that can be used in the development of both chemical and nuclear excavation technology. In addition, whenever possible, the experiments will be conducted at the specific sites of authorized Civil Works Construction Projects and will be designed to provide a useful portion of the engineering structures planned in that project. Currently, the emphasis in the chemical explosive excavation program is on the development of design techniques for producing specific crater geometries in a variety of media. Preliminary results of two such experiments are described in this paper; Project Pre-GONDOLA III, Phase III, Reservoir Connection Experiment; and a Safety Calibration Series for Project TUGBOAT, a small boat harbor excavation experiment.

Excavation research with chemical explosives

International Nuclear Information System (INIS)

Vandenberg, William E.; Day, Walter C.

1970-01-01

The US Army Engineer Nuclear Cratering Group (NCG) is located at the Lawrence Radiation Laboratory in Livermore, California. NCG was established in 1962 and assigned responsibility for technical program direction of the Corps of Engineers Nuclear Excavation Research Program. The major part of the experimental program has been the execution of chemical explosive excavation experiments. In the past these experiments were preliminary to planned nuclear excavation experiments. The experience gained and technology developed in accomplishing these experiments has led to an expansion of NCG's research mission. The overall research and development mission now includes the development of chemical explosive excavation technology to enable the Corps of Engineers to more economically accomplish Civil Works Construction projects of intermediate size. The current and future chemical explosive excavation experiments conducted by NCG will be planned so as to provide data that can be used in the development of both chemical and nuclear excavation technology. In addition, whenever possible, the experiments will be conducted at the specific sites of authorized Civil Works Construction Projects and will be designed to provide a useful portion of the engineering structures planned in that project. Currently, the emphasis in the chemical explosive excavation program is on the development of design techniques for producing specific crater geometries in a variety of media. Preliminary results of two such experiments are described in this paper; Project Pre-GONDOLA III, Phase III, Reservoir Connection Experiment; and a Safety Calibration Series for Project TUGBOAT, a small boat harbor excavation experiment

Role of the chemical bonding for the time-dependent electron transport through an interacting quantum dot

KAUST Repository

Goker, Ali

2011-06-01

A combination of ab initio and many-body calculations is utilized to determine the effects of the bonding in Au electrodes on the time dependent current through a quantum dot suddenly shifted into the Kondo regime by a gate voltage. For an asymmetrically coupled system the instantaneous conductance exhibits fluctuations. The frequencies of the fluctuations turn out to be proportional to the energetic separation between the dominating peaks in the density of states and the Fermi level. The chemical bonding in the electrodes, thus, drastically alters the transient current, which can be accessed by ultrafast pump-probe techniques. © 2011 Elsevier B.V. All rights reserved.

Role of the chemical bonding for the time-dependent electron transport through an interacting quantum dot

KAUST Repository

Goker, Ali; Zhu, Zhiyong; Manchon, Aurelien; Schwingenschlö gl, Udo

2011-01-01

A combination of ab initio and many-body calculations is utilized to determine the effects of the bonding in Au electrodes on the time dependent current through a quantum dot suddenly shifted into the Kondo regime by a gate voltage. For an asymmetrically coupled system the instantaneous conductance exhibits fluctuations. The frequencies of the fluctuations turn out to be proportional to the energetic separation between the dominating peaks in the density of states and the Fermi level. The chemical bonding in the electrodes, thus, drastically alters the transient current, which can be accessed by ultrafast pump-probe techniques. © 2011 Elsevier B.V. All rights reserved.

Idaho Chemical Processing Plant spent fuel and waste management technology development program plan: 1994 Update

International Nuclear Information System (INIS)

1994-09-01

The Department of Energy has received spent nuclear fuel (SNF) at the Idaho Chemical Processing Plant (ICPP) for interim storage since 1951 and reprocessing since 1953. Until April 1992, the major activity of the ICPP was the reprocessing of SNF to recover fissile uranium and the management of the resulting high-level wastes (HLW). In 1992, DOE chose to discontinue reprocessing SNF for uranium recovery and shifted its focus toward the continued safe management and disposition of SNF and radioactive wastes accumulated through reprocessing activities. Currently, 1.8 million gallons of radioactive liquid wastes (1.5 million gallons of radioactive sodium-bearing liquid wastes and 0.3 million gallons of high-level liquid waste), 3,800 cubic meters of calcine waste, and 289 metric tons heavy metal of SNF are in inventory at the ICPP. Disposal of SNF and high-level waste (HLW) is planned for a repository. Preparation of SNF, HLW, and other radioactive wastes for disposal may include mechanical, physical, and/or chemical processes. This plan outlines the program strategy of the ICPP spent Fuel and Waste Management Technology Development Program (SF ampersand WMTDP) to develop and demonstrate the technology required to ensure that SNF and radioactive waste will be properly stored and prepared for final disposal in accordance with regulatory drivers. This Plan presents a brief summary of each of the major elements of the SF ampersand WMTDP; identifies key program assumptions and their bases; and outlines the key activities and decisions that must be completed to identify, develop, demonstrate, and implement a process(es) that will properly prepare the SNF and radioactive wastes stored at the ICPP for safe and efficient interim storage and final disposal

Functional interactions of HIV-infection and methamphetamine dependence during motor programming.

Science.gov (United States)

Archibald, Sarah L; Jacobson, Mark W; Fennema-Notestine, Christine; Ogasawara, Miki; Woods, Steven P; Letendre, Scott; Grant, Igor; Jernigan, Terry L

2012-04-30

Methamphetamine (METH) dependence is frequently comorbid with HIV infection and both have been linked to alterations of brain structure and function. In a previous study, we showed that the brain volume loss characteristic of HIV infection contrasts with METH-related volume increases in striatum and parietal cortex, suggesting distinct neurobiological responses to HIV and METH (Jernigan et al., 2005). Functional magnetic resonance imaging (fMRI) has the potential to reveal functional interactions between the effects of HIV and METH. In the present study, 50 participants were studied in four groups: an HIV+ group, a recently METH-dependent group, a dually affected group, and a group of unaffected community comparison subjects. An fMRI paradigm consisting of motor sequencing tasks of varying levels of complexity was administered to examine blood oxygenation level dependent (BOLD) changes. Within all groups, activity increased significantly with increasing task complexity in large clusters within sensorimotor and parietal cortex, basal ganglia, cerebellum, and cingulate. The task complexity effect was regressed on HIV status, METH status, and the HIV×METH interaction term in a simultaneous multiple regression. HIV was associated with less complexity-related activation in striatum, whereas METH was associated with less complexity-related activation in parietal regions. Significant interaction effects were observed in both cortical and subcortical regions; and, contrary to expectations, the complexity-related activation was less aberrant in dually affected than in single risk participants, in spite of comparable levels of neurocognitive impairment among the clinical groups. Thus, HIV and METH dependence, perhaps through their effects on dopaminergic systems, may have opposing functional effects on neural circuits involved in motor programming. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

MAKSIMA-CHEMIST: a program for Mass Action Kinetics Simulation by Automatic Chemical Equation Manipulation and Integration using Stiff Techniques

International Nuclear Information System (INIS)

Carver, M.B.; Hanley, D.V.; Chaplin, K.R.

1979-02-01

MAKSIMA-CHEMIST was written to compute the kinetics of simultaneous chemical reactions. The ordinary differential equations, which are automatically derived from the stated chemical equations, are difficult to integrate, as they are coupled in a highly nonlinear manner and frequently involve a large range in the magnitude of the reaction rates. They form a classic 'stiff' differential equaton set which can be integrated efficiently only by recently developed advanced techniques. The new program also contains provision for higher order chemical reactions, and has a dynamic storage and decision feature. This permits it to accept any number of chemical reactions and species, and choose an integraton scheme which will perform most efficiently within the available memory. Sparse matrix techniques are used when the size and structure of the equation set is suitable. Finally, a number of post-analysis options are available, including printer and Calcomp plots of transient response of selected species, and graphical representation of the reaction matrix. (auth)

Radiation, chemicals, and occupational health research

International Nuclear Information System (INIS)

Turner, J.E.

1984-01-01

Radiation protection and its interplay with physical research programs are described. Differences and similarities between problems in health protection for chemicals and for radiation are discussed. The importance of dosimetry in radiation work and its relevance to chemicals are cited. A collaborative program between physical and biological scientists on the toxicity of metals is briefly described. It serves as an example of new research directed toward the development of fundamental concepts and principles as a basis for understanding and controlling occupational and population exposures to chemicals. 12 references, 4 figures

Reducing Future International Chemical and Biological Dangers.

Energy Technology Data Exchange (ETDEWEB)

Haddal, Chad [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Bull, Diana L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Hernandez, Patricia Marie [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Foley, John T. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2017-12-01

The International Biological and Chemical Threat Reduction Program at Sandia National Laboratories is developing a 15 - year technology road map in support the United States Government efforts to reduce international chemical and biological dangers . In 2017, the program leadership chartered an analysis team to explore dangers in the future international chemical and biological landscape through engagements with national security experts within and beyond Sandia to gain a multidisciplinary perspective on the future . This report offers a hi gh level landscape of future chemical and biological dangers based upon analysis of those engagements and provides support for further technology road map development.

Controlled sample program publication No. 1: characterization of rock samples

International Nuclear Information System (INIS)

Ames, L.L.

1978-10-01

A description is presented of the methodology used and the geologic parameters measured on several rocks which are being used in round-robin laboratory and nuclide adsorption methodology experiments. Presently investigators from various laboratories are determining nuclide distribution coefficients utilizing numerous experimental techniques. Unfortunately, it appears that often the resultant data are dependent not only on the type of groundwater and rock utilized, but also on the experimentor or method used. The Controlled Sample Program is a WISAP (Waste Isolation Safety Assessment Program) attempt to resolve the apparent method and dependencies and to identify individual experimenter's bias. The rock samples characterized in an interlaboratory Kd methodology comparison program include Westerly granite, Argillaceous shale, Oolitic limestone, Sentinel Gap basalt, Conasauga shale, Climax Stock granite, anhydrite, Magenta dolomite and Culebra dolomite. Techniques used in the characterization include whole rock chemical analysis, X-ray diffraction, optical examination, electron microprobe elemental mapping, and chemical analysis of specific mineral phases. Surface areas were determined by the B.E.T. and ethylene glycol sorption methods. Cation exchange capacities were determined with 85 Sr, but were of questionable value for the high calcium rocks. A quantitative mineralogy was also estimated for each rock. Characteristics which have the potential of strongly affecting radionuclide Kd values such as the presence of sulfides, water-soluble, pH-buffering carbonates, glass, and ferrous iron were listed for each rock sample

Differences in chemical properties of humic acids depending on their origin

Energy Technology Data Exchange (ETDEWEB)

Kribek, B

1978-01-01

Humic acids of soils are characterized by high content of nitrogen and ash and low molecular mass. The molecular mass of humic acids of peat is high, while the nitrogen and ash residue in them are small. The humic acids of dirt occupy an intermediate position. For the caustobioliths, a high content of carbon, low nitrogen and ash residue and demethylation of the structure are characteristic. Differences in the chemical properties of humic acids are determined mainly by differences in the chemical composition of fractions with high molecular weight. The specific nature of chemical properties of the humic substances governed by the origin makes it possible to use them to solve questions of paleogeography and to investigate the degree of diagenesis of coals.

Laser thermal effect on silicon nitride ceramic based on thermo-chemical reaction with temperature-dependent thermo-physical parameters

International Nuclear Information System (INIS)

Pan, A.F.; Wang, W.J.; Mei, X.S.; Wang, K.D.; Zhao, W.Q.; Li, T.Q.

2016-01-01

Highlights: • A two-dimensional thermo-chemical reaction model is creatively built. • Thermal conductivity and heat capacity of β-Si_3N_4 are computed accurately. • The appropriate thermo-chemical reaction rate is fitted and reaction element length is set to assure the constringency. • The deepest ablated position was not the center of the ablated area due to plasma absorption. • The simulation results demonstrate the thermo-chemical process cant be simplified to be physical phase transition. - Abstract: In this study, a two-dimensional thermo-chemical reaction model with temperature-dependent thermo-physical parameters on Si_3N_4 with 10 ns laser was developed to investigate the ablated size, volume and surface morphology after single pulse. For model parameters, thermal conductivity and heat capacity of β-Si_3N_4 were obtained from first-principles calculations. Thermal-chemical reaction rate was fitted by collision theory, and then, reaction element length was deduced using the relationship between reaction rate and temperature distribution. Furthermore, plasma absorption related to energy loss was approximated as a function of electron concentration in Si_3N_4. It turned out that theoretical ablated volume and radius increased and then remained constant with increasing laser energy, and the maximum ablated depth was not in the center of the ablated zone. Moreover, the surface maximum temperature of Si_3N_4 was verified to be above 3000 K within pulse duration, and it was much higher than its thermal decomposition temperature of 1800 K, which indicated that Si_3N_4 was not ablated directly above the thermal decomposition temperature. Meanwhile, the single pulse ablation of Si_3N_4 was performed at different powers using a TEM_0_0 10 ns pulse Nd:YAG laser to validate the model. The model showed a satisfactory consistence between the experimental data and numerical predictions, presenting a new modeling technology that may significantly increase the

Spatially dependent burnup implementation into the nodal program based on the finite element response matrix method

International Nuclear Information System (INIS)

Yoriyaz, H.

1986-01-01

In this work a spatial burnup scheme and feedback effects has been implemented into the FERM ( 'Finite Element Response Matrix' )program. The spatially dependent neutronic parameters have been considered in three levels: zonewise calculation, assembly wise calculation and pointwise calculation. Flux and power distributions and the multiplication factor were calculated and compared with the results obtained by CITATIOn program. These comparisons showed that processing time in the Ferm code has been hundred of times shorter and no significant difference has been observed in the assembly average power distribution. (Author) [pt

The environmental chemical tributyltin chloride (TBT) shows both estrogenic and adipogenic activities in mice which might depend on the exposure dose

International Nuclear Information System (INIS)

Penza, M.; Jeremic, M.; Marrazzo, E.; Maggi, A.; Ciana, P.; Rando, G.; Grigolato, P.G.; Di Lorenzo, D.

2011-01-01

Exposure during early development to chemicals with hormonal action may be associated with weight gain during adulthood because of altered body homeostasis. It is known that organotins affect adipose mass when exposure occurs during fetal development, although no knowledge of effects are available for exposures after birth. Here we show that the environmental organotin tributyltin chloride (TBT) exerts adipogenic action when peripubertal and sexually mature mice are exposed to the chemical. The duration and extent of these effects depend on the sex and on the dose of the compound, and the effects are relevant at doses close to the estimated human intake (0.5 μg/kg). At higher doses (50-500 μg/kg), TBT also activated estrogen receptors (ERs) in adipose cells in vitro and in vivo, based on results from acute and longitudinal studies in ERE/luciferase reporter mice. In 3T3-L1 cells (which have no ERs), transiently transfected with the ERE-dependent reporter plus or minus ERα or ERβ, TBT (in a dose range of 1-100 nM) directly targets each ER subtype in a receptor-specific manner through a direct mechanism mediated by ERα in undifferentiated preadipocytic cells and by ERβ in differentiating adipocytes. The ER antagonist ICI-182,780 inhibits this effect. In summary, the results of this work suggest that TBT is adipogenic at all ages and in both sexes and that it might be an ER activator in fat cells. These findings might help to resolve the apparent paradox of an adipogenic chemical being also an estrogen receptor activator by showing that the two apparently opposite actions are separated by the different doses to which the organism is exposed. - Research highlights: → The environmental organotin tributyltin chloride shows dose-dependent estrogenic and adipogenic activities in mice. → The duration and extent of these effects depend on the sex and the dose of the compound. → The estrogenic and adipogenic effects of TBT occur at doses closed to the estimated

Structural-chemical characteristics of implanted metals

International Nuclear Information System (INIS)

Kozejkin, B.V.; Pavlov, P.V.; Pitirimova, E.A.; Frolov, A.I.

1988-01-01

Corrosion and structural characteristics of metallic layers implanted by ions of chemically active impurities and noble gases are studied. Dependence of experimental results on parameters of initial materials and technological conditions of implantation is established. In studying corrosion characteristics of implanted metals a strong dependence of chemical passivation effect on technological conditions of ion-implantation and structure of initial material is stated. On the basis of developed mathematical model of chemical passivation effect it is shown that increase of corrosion characteristics of implanted metals is defined by superposition of surface and volumetric mechanisms

RANCANGAN RANGKAIAN SIMULASI LUXMETER DENGAN MENGGUNAKAN SENSOR LIGHT DEPENDENT RESISTOR (LDR BERBASIS MIKROKONTROLER AT89S52 DENGAN PROGRAM PROTEUS 7.0

Directory of Open Access Journals (Sweden)

I Kadek Widiantara

2016-08-01

Full Text Available It has been designed a series of simulations using sensors Luxmeter Light Dependent Resistor (LDR based Microcontroller AT89S52 with proteus 7.0 program that has a variety of functions and can be used to assist the people work. One of its functions can be applied as a measure of light intensity. Program into the controller of the system Lux Meter work and most of the performance is determined by a given program. Speed performance of a device based mikrokontroler also very dependent on the value of the frequency of the crystal oscillator is used.

The Industrial Toxics Project: Targeting chemicals for environmental results

International Nuclear Information System (INIS)

Burch, W.M.

1991-01-01

In September, 1990, the Administrator of the US Environmental Protection Agency committed the Agency to a program of targeting chemicals for multi-media risk reduction activities through pollution prevention. The Industrial Toxics Project will place emphasis on obtaining voluntary commitments from industry to reduce releases of toxic chemicals to the air, water, and land with a goal of reducing releases nationwide by 33% by 1992 and 50% by 1995. An initial list of 18 chemicals have been selected based on recommendations from each Agency program. The chemicals selected are subject to reporting under the Toxic Chemical Release Inventory Program which will provide the basis for tracking progress. The chemicals are characterized by high production volume, toxicity and releases and present the potential for significant risk reduction through pollution prevention. This presentation will discuss the focus and direction of this new initiative

Annual Report 2000. Chemical Structure and Dynamics; FINAL

International Nuclear Information System (INIS)

Colson, Steve D; McDowell, Rod S

2001-01-01

This annual report describes the research and accomplishments of the Chemical Structure and Dynamics Program in the year 2000, one of six research programs at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) - a multidisciplinary, national scientific user facility and research organization. The Chemical Structure and Dynamics (CS and D) program is meeting the need for a fundamental, molecular-level understanding by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes relevant to environmental chemistry; and (3) developing state-of-the-art research and analytical methods for characterizing complex materials of the types found in natural and contaminated systems

THE CBS SPECTRA INVESTIGATION AS METHOD OF THE PN CHEMICAL COMPOSITION ANALYSIS

OpenAIRE

Shimanskaya, N. N.; Shimansky, V. V.; Bikmaev, I. F.; Sakhibullin, N. A.; Zhuchkov, R. Ya.

2007-01-01

We report the results of the investigations of chemical composition of close binaries which had gone through the stage of common envelope and which are the remnants of planetary nebular cores. High resolution spectra for different phases of orbital period of V471 Tau were taken by RTT-150 telescope and were investigated by the modified SYNTH-K program. It was found that the spectra show noticeable variability with appearance of emission components depended on the orbital period phase. For che...

PACER: a Monte Carlo time-dependent spectrum program for generating few-group diffusion-theory cross sections

International Nuclear Information System (INIS)

Candelore, N.R.; Kerrick, W.E.; Johnson, E.G.; Gast, R.C.; Dei, D.E.; Fields, D.L.

1982-09-01

The PACER Monte Carlo program for the CDC-7600 performs fixed source or eigenvalue calculations of spatially dependent neutron spectra in rod-lattice geometries. The neutron flux solution is used to produce few group, flux-weighted cross sections spatially averaged over edit regions. In general, PACER provides environmentally dependent flux-weighted few group microscopic cross sections which can be made time (depletion) dependent. These cross sections can be written in a standard POX output file format. To minimize computer storage requirements, PACER allows separate spectrum and edit options. PACER also calculates an explicit (n, 2n) cross section. The PACER geometry allows multiple rod arrays with axial detail. This report provides details of the neutron kinematics and the input required

TALOS+: a hybrid method for predicting protein backbone torsion angles from NMR chemical shifts

Energy Technology Data Exchange (ETDEWEB)

Shen Yang; Delaglio, Frank [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Cornilescu, Gabriel [National Magnetic Resonance Facility (United States); Bax, Ad [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)], E-mail: bax@nih.gov

2009-08-15

NMR chemical shifts in proteins depend strongly on local structure. The program TALOS establishes an empirical relation between {sup 13}C, {sup 15}N and {sup 1}H chemical shifts and backbone torsion angles {phi} and {psi} (Cornilescu et al. J Biomol NMR 13 289-302, 1999). Extension of the original 20-protein database to 200 proteins increased the fraction of residues for which backbone angles could be predicted from 65 to 74%, while reducing the error rate from 3 to 2.5%. Addition of a two-layer neural network filter to the database fragment selection process forms the basis for a new program, TALOS+, which further enhances the prediction rate to 88.5%, without increasing the error rate. Excluding the 2.5% of residues for which TALOS+ makes predictions that strongly differ from those observed in the crystalline state, the accuracy of predicted {phi} and {psi} angles, equals {+-}13{sup o}. Large discrepancies between predictions and crystal structures are primarily limited to loop regions, and for the few cases where multiple X-ray structures are available such residues are often found in different states in the different structures. The TALOS+ output includes predictions for individual residues with missing chemical shifts, and the neural network component of the program also predicts secondary structure with good accuracy.

Dependently typed array programs don’t go wrong

NARCIS (Netherlands)

Trojahner, K.; Grelck, C.

2009-01-01

The array programming paradigm adopts multidimensional arrays as the fundamental data structures of computation. Array operations process entire arrays instead of just single elements. This makes array programs highly expressive and introduces data parallelism in a natural way. Array programming

Dependently typed array programs don't go wrong

NARCIS (Netherlands)

Trojahner, K.; Grelck, C.

2008-01-01

The array programming paradigm adopts multidimensional arrays as the fundamental data structures of computation. Array operations process entire arrays instead of just single elements. This makes array programs highly expressive and introduces data parallelism in a natural way. Array programming

QUIC: a chemical kinetics code for use with the chemical equilibrium code QUIL

International Nuclear Information System (INIS)

Lunsford, J.L.

1977-10-01

A chemical rate kinetics code QUIC is described, along with a support code RATE. QUIC is designed to allow chemical kinetics calculations on a wide variety of chemical environments while operating in the overlay environment of the chemical equilibrium code QUIL. QUIC depends upon a rate-data library called LIBR. This library is maintained by RATE. RATE enters into the library all reactions in a standardized format. The code QUIC, operating in conjunction with QUIL, is interactive and written to be used from a remote terminal, with paging control provided. Plotted output is also available

Survey and discussion of models applicable to the transport and fate thrust area of the Department of Energy Chemical and Biological Nonproliferation Program

Energy Technology Data Exchange (ETDEWEB)

NONE

1997-09-01

The availability and easy production of toxic chemical and biological agents by domestic and international terrorists pose a serious threat to US national security, especially to civilian populations in and around urban areas. To address this threat, the Department of Energy (DOE) has established the Chemical and Biological Nonproliferation Program (CBNP) with the goal of focusing the DOE`s technical resources and expertise on capabilities to deny, deter, mitigate and respond to clandestine releases of chemical and biological agents. With the intent to build on DOE core competencies, the DOE has established six technology thrust areas within the CBNP Program: Biological Information Resources; Point Sensor Systems; Stand-off Detection; Transport and Fate; Decontamination; and Systems Analysis and Integration. The purpose of the Transport and Fate Thrust is to accurately predict the dispersion, concentration and ultimate fate of chemical and biological agents released into the urban and suburban environments and has two major goals: (1) to develop an integrated and validated state-of-the-art atmospheric transport and fate modeling capability for chemical and biological agent releases within the complex urban environment from the regional scale down to building and subway interiors, and (2) to apply this modeling capability in a broad range of simulation case studies of chemical and biological agent release scenarios in suburban, urban and confined (buildings and subways) environments and provide analysis for the incident response user community. Sections of this report discuss subway transport and fate models; buildings interior transport and fate modeling; models for flow and transport around buildings; and local-regional meteorology and dispersion models.

Chemical process safety management within the Department of Energy

International Nuclear Information System (INIS)

Piatt, J.A.

1995-07-01

Although the Department of Energy (DOE) is not well known for its chemical processing activities, the DOE does have a variety of chemical processes covered under OSHA's Rule for Process Safety Management of Highly Hazardous Chemicals (the PSM Standard). DOE, like industry, is obligated to comply with the PSM Standard. The shift in the mission of DOE away from defense programs toward environmental restoration and waste management has affected these newly forming process safety management programs within DOE. This paper describes the progress made in implementing effective process safety management programs required by the PSM Standard and discusses some of the trends that have supported efforts to reduce chemical process risks within the DOE. In June of 1994, a survey of chemicals exceeding OSHA PSM or EPA Risk Management Program threshold quantities (TQs) at DOE sites found that there were 22 processes that utilized toxic or reactive chemicals over TQs; there were 13 processes involving flammable gases and liquids over TQs; and explosives manufacturing occurred at 4 sites. Examination of the survey results showed that 12 of the 22 processes involving toxic chemicals involved the use of chlorine for water treatment systems. The processes involving flammable gases and liquids were located at the Strategic Petroleum Reserve and Naval petroleum Reserve sites

Summaries of FY 1979 research in the chemical sciences

Energy Technology Data Exchange (ETDEWEB)

1980-05-01

The purpose of this report is to help those interested in research supported by the Department of Energy's Division of Chemical Sciences, which is one of six Divisions of the Office of Basic Energy Sciences in the Office of Energy Research. Chemists, physicists, chemical engineers and others who are considering the possibility of proposing research for support by this Division wll find the booklet useful for gauging the scope of the program in basic research, and the relationship of their interests to the overall program. These smmaries are intended to provide a rapid means for becoming acquainted with the Chemical Sciences program for members of the scientific and technological public, and interested persons in the Legislative and Executive Branches of the Government, in order to indicate the areas of research supported by the Division and energy technologies which may be advanced by use of basic knowledge discovered in this program. Scientific excellence is a major criterion applied in the selection of research supported by Chemical Sciences. Another important consideration is the identifying of chemical, physical and chemical engineering subdisciplines which are advancing in ways which produce new information related to energy, needed data, or new ideas.

Summaries of FY 1979 research in the chemical sciences

International Nuclear Information System (INIS)

1980-05-01

The purpose of this report is to help those interested in research supported by the Department of Energy's Division of Chemical Sciences, which is one of six Divisions of the Office of Basic Energy Sciences in the Office of Energy Research. Chemists, physicists, chemical engineers and others who are considering the possibility of proposing research for support by this Division wll find the booklet useful for gauging the scope of the program in basic research, and the relationship of their interests to the overall program. These smmaries are intended to provide a rapid means for becoming acquainted with the Chemical Sciences program for members of the scientific and technological public, and interested persons in the Legislative and Executive Branches of the Government, in order to indicate the areas of research supported by the Division and energy technologies which may be advanced by use of basic knowledge discovered in this program. Scientific excellence is a major criterion applied in the selection of research supported by Chemical Sciences. Another important consideration is the identifying of chemical, physical and chemical engineering subdisciplines which are advancing in ways which produce new information related to energy, needed data, or new ideas

Chemical conversion of hemicellulose coproducts from forest biorefineries to polymers and chemicals

Energy Technology Data Exchange (ETDEWEB)

Boluk, Y.; Jost, R. [Alberta Research Council, Edmonton, AB (Canada)

2009-07-01

Raw material is the basis of the chemical industry. This presentation discussed the chemical conversion of hemicellulose coproducts from forest biorefineries to polymers and chemicals. Biorefining pretreatment processes open up the biomass structure, release hemicelluloses and overcome the resistance to enzymatic hydrolysis. Although hemicellulose is the second most abundant carbohydrate, it does not have many industrial applications. The state of released hemicellulose whether polymeric, oligomeric or monosaccharides depends primarily on the pretreatment process conditions. Physical pretreatment methods include high-pressure steaming and steam explosion; milling and grinding; extrusion; and high-energy radiation. The chemical pretreatment methods involve the use of alkali, acid, gas and oxidizing agents as well as solvents. The biological pretreatment methods involve the use of lignin consuming fungi and cellulose consuming fungi. A profitable use of C5 sugars in monomeric, oligomeric and polymeric forms is necessary for a viable wood to bioethanol process. Hemicellulose composition varies depending on the biomass source. It usually has a lower molecular weight than cellulose, contains branching, and is comprised of several different monosaccharides. The existing commercial chemical products include xylitol, mannitol, and furfural. The hemicellulose coproducts from a lignocellulosic biorefinery have the potential to become a feasible replacement for their fossil-based equivalents. tabs., figs.

CREST : a computer program for the calculation of composition dependent self-shielded cross-sections

International Nuclear Information System (INIS)

Kapil, S.K.

1977-01-01

A computer program CREST for the calculation of the composition and temperature dependent self-shielded cross-sections using the shielding factor approach has been described. The code includes the editing and formation of the data library, calculation of the effective shielding factors and cross-sections, a fundamental mode calculation to generate the neutron spectrum for the system which is further used to calculate the effective elastic removal cross-sections. Studies to explore the sensitivity of reactor parameters to changes in group cross-sections can also be carried out by using the facility available in the code to temporarily change the desired constants. The final self-shielded and transport corrected group cross-sections can be dumped on cards or magnetic tape in a suitable form for their direct use in a transport or diffusion theory code for detailed reactor calculations. The program is written in FORTRAN and can be accommodated in a computer with 32 K work memory. The input preparation details, sample problem and the listing of the program are given. (author)

Formerly utilized MED/AEC sites Remedial Action Program. Report of the decontamination of Jones Chemical Laboratory, Ryerson Physical Laboratory, and Eckhart Hall, the University of Chicago, Chicago, Illinois

Energy Technology Data Exchange (ETDEWEB)

Wynuveen, R.A.; Smith, W.H.; Sholeen, C.M.; Flynn, K.F.

1984-08-01

The US Department of Energy (DOE) has implemented a program to decontaminate radioactively contaminated sites that were formerly utilized by the Manhattan Engineer District (MED) and/or the Atomic Energy Commission (AEC) for activities that included handling of radioactive material. This program is referred to as the ''Formerly Utilized Sites Remedial Action Program'' (FUSRAP). Among these sites are Jones Chemical Laboratory, Ryerson Physical Laboratory, Kent Chemical Laboratory, and Eckhart Hall of The University of Chicago, Chicago, Illinois. Since 1977, the University of Chicago decontaminated Kent Chemical Laboratory as part of a facilities renovation program. All areas of Eckhart Hall, Ryerson Physical Laboratory, and Jones Chemical Laboratory that had been identified as contaminated in excess of current guidelines in the 1976-1977 surveys were decontaminated to levels where no contamination could be detected relative to natural backgrounds. All areas that required defacing to achieve this goal were restored to their original condition. The radiological evaluation of the sewer system, based primarily on the radiochemical analyses of sludge and water samples, indicated that the entire sewer system is potentially contaminated. While this evaluation was defined as part of this project, the decontamination of the sewer system was not included in the purview of this effort. The documentation included in this report substantiates the judgment that all contaminated areas identified in the earlier reports in the three structures included in the decontamination effort (Eckhart Hall, Ryerson Physical Laboratory, and Jones Chemical Laboratory) were cleaned to levels commensurate with release for unrestricted use.

Formerly utilized MED/AEC sites Remedial Action Program. Report of the decontamination of Jones Chemical Laboratory, Ryerson Physical Laboratory, and Eckhart Hall, the University of Chicago, Chicago, Illinois

International Nuclear Information System (INIS)

Wynuveen, R.A.; Smith, W.H.; Sholeen, C.M.; Flynn, K.F.

1984-08-01

The US Department of Energy (DOE) has implemented a program to decontaminate radioactively contaminated sites that were formerly utilized by the Manhattan Engineer District (MED) and/or the Atomic Energy Commission (AEC) for activities that included handling of radioactive material. This program is referred to as the ''Formerly Utilized Sites Remedial Action Program'' (FUSRAP). Among these sites are Jones Chemical Laboratory, Ryerson Physical Laboratory, Kent Chemical Laboratory, and Eckhart Hall of The University of Chicago, Chicago, Illinois. Since 1977, the University of Chicago decontaminated Kent Chemical Laboratory as part of a facilities renovation program. All areas of Eckhart Hall, Ryerson Physical Laboratory, and Jones Chemical Laboratory that had been identified as contaminated in excess of current guidelines in the 1976-1977 surveys were decontaminated to levels where no contamination could be detected relative to natural backgrounds. All areas that required defacing to achieve this goal were restored to their original condition. The radiological evaluation of the sewer system, based primarily on the radiochemical analyses of sludge and water samples, indicated that the entire sewer system is potentially contaminated. While this evaluation was defined as part of this project, the decontamination of the sewer system was not included in the purview of this effort. The documentation included in this report substantiates the judgment that all contaminated areas identified in the earlier reports in the three structures included in the decontamination effort (Eckhart Hall, Ryerson Physical Laboratory, and Jones Chemical Laboratory) were cleaned to levels commensurate with release for unrestricted use

40 CFR 68.175 - Prevention program/Program 3.

Science.gov (United States)

2010-07-01

... (CONTINUED) CHEMICAL ACCIDENT PREVENTION PROVISIONS Risk Management Plan § 68.175 Prevention program/Program 3. (a) For each Program 3 process, the owner or operator shall provide the information indicated in paragraphs (b) through (p) of this section. If the same information applies to more than one covered process...

Steps and Types: How the MBTI Helped a Treatment Non-Profit Develop an Effective Volunteer Program.

Science.gov (United States)

Henderson-Loney, Jane

1996-01-01

An urban nonprofit residential treatment program for chemically dependent teenagers uses the Myers Briggs Type Indicator as a team-building tool for volunteers sponsoring teens through the 12-step recovery process. Training in team building and personality types increases understanding of communication style differences and conflict management.…

Chemical structure and dynamics: Annual report 1993

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.

1994-07-01

The Chemical Structure and Dynamics program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally-important interfaces. The research program is built around the established relationship between structure, thermodynamics, and kinetics. This research effort continues to evolve into a program of rigorous studies of fundamental molecular processes in model systems (e.g., well-characterized surfaces, single-component solutions, clusters, and biological molecules), and studies of complex systems found in the environment. Experimental studies of molecular and supramolecular structures and thermodynamics are key to understanding the nature of matter, and lead to direct comparison with computational results. Kinetic and mechanistic measurements, combined with real-time dynamics measurements of atomic and molecular motions during chemical reactions, provide for a molecular-level description of chemical reactions. The anticipated results of this work are the achievement of a quantitative understanding of chemical processes at complex interfaces, the development of new techniques for the detection and measurement of species at such interfaces, and the interpretation and extrapolation of the observations in terms of models of interfacial chemistry. The Chemical Structure and Dynamics research program includes five areas described in detail in this report: Reaction mechanisms at solid interfaces; Solution and solution interfaces; Structure and dynamics of biological systems; Analytical methods development; and atmospheric chemistry. Extended abstracts are presented for 23 studies.

Advanced oxidation technologies for chemical demilitarization

Energy Technology Data Exchange (ETDEWEB)

Rosocha, L.A.; Korzekwa, R.A.; Monagle, M.; Coogan, J.J.; Tennant, R.A.; Brown, L.F.; Currier, R.P.

1996-12-31

This is the final report of a one-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory. The main project objective was to establish a technical basis for future program development in the area of chemical warfare agent destruction using a Los Alamos-developed advanced oxidation process: a two-stage device consisting of thermal packed-bed reactor (PBR) and a nonthermal plasma (NTP) reactor. Various compounds were evaluated as potential surrogates for chemical warfare (CW) agents. Representative effluent mass balances were projected for future comparisons with incinerators. The design and construction of lab-scale PBR/NTP reactors (consisting of a liquid injection and metering system, electric furnace, condensers, chemical traps, plasma reactors, power supplies, and chemical diagnostics) has been completed. This equipment, the experience gained from chemical-processing experiments, process modeling, and an initial demonstration of the feasibility of closed-loop operation, have provided a technical basis for further demonstrations and program development efforts.

Design of problem-specific evolutionary algorithm/mixed-integer programming hybrids: two-stage stochastic integer programming applied to chemical batch scheduling

Science.gov (United States)

Urselmann, Maren; Emmerich, Michael T. M.; Till, Jochen; Sand, Guido; Engell, Sebastian

2007-07-01

Engineering optimization often deals with large, mixed-integer search spaces with a rigid structure due to the presence of a large number of constraints. Metaheuristics, such as evolutionary algorithms (EAs), are frequently suggested as solution algorithms in such cases. In order to exploit the full potential of these algorithms, it is important to choose an adequate representation of the search space and to integrate expert-knowledge into the stochastic search operators, without adding unnecessary bias to the search. Moreover, hybridisation with mathematical programming techniques such as mixed-integer programming (MIP) based on a problem decomposition can be considered for improving algorithmic performance. In order to design problem-specific EAs it is desirable to have a set of design guidelines that specify properties of search operators and representations. Recently, a set of guidelines has been proposed that gives rise to so-called Metric-based EAs (MBEAs). Extended by the minimal moves mutation they allow for a generalization of EA with self-adaptive mutation strength in discrete search spaces. In this article, a problem-specific EA for process engineering task is designed, following the MBEA guidelines and minimal moves mutation. On the background of the application, the usefulness of the design framework is discussed, and further extensions and corrections proposed. As a case-study, a two-stage stochastic programming problem in chemical batch process scheduling is considered. The algorithm design problem can be viewed as the choice of a hierarchical decision structure, where on different layers of the decision process symmetries and similarities can be exploited for the design of minimal moves. After a discussion of the design approach and its instantiation for the case-study, the resulting problem-specific EA/MIP is compared to a straightforward application of a canonical EA/MIP and to a monolithic mathematical programming algorithm. In view of the

Effects of Estrogen in Gender-dependent Fetal Programming of Adult Cardiovascular Dysfunction.

Science.gov (United States)

Chen, Zewen; Wang, Lei; Ke, Jun; Xiao, DaLiao

2018-03-01

Epidemiological studies and experimental studies have demonstrated that intrauterine adverse environment increases the risk of cardiovascular disease (CVD) in adulthood. However, whether an individual develops a cardiovascular dysfunctional phenotype may depend on genetic background, age, and sex. In this review, we summarize some of the recent experimental animal studies in the developmental programming of adult CVD with an emphasis on sex differences and the potential role of estrogen in mediating sexual dimorphism. Few epidemiological studies report the effect of sex on the developmental programming of CVD. However, numerous experimental animal studies have shown a sex difference in fetal programming of adult cardiovascular dysfunction. Most of the animal studies indicate that male offspring develop cardiovascular dysfunction and CVD in adulthood, whereas adult females appear to be protected. Estrogen is one of the key factors that contributes to the sex difference of adult CVD. Estrogen/its receptor (ER) may interact with the RAS system by changes of DNA methylation patterns at the target gene promoter, serve as an antioxidant to counteract the prenatal insults-induced heightened ROS, and function as an eNOS activator to increase vasodilation, resulting in the protection of female offspring from the development of hypertension and other CVDs. These studies suggest that estrogen/ER may contribute to sex differences in cardiovascular response to an adverse intrauterine environment and play a significant role in modulating the cardiovascular response in adulthood. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

New applications with time-dependent thermochemical simulation

Energy Technology Data Exchange (ETDEWEB)

Koukkari, P. [VTT Chemical Technology, Espoo (Finland); Laukkanen, L. [VTT Automation, Espoo (Finland); Penttilae, K. [Kemira Engineering Oy, Helsinki (Finland)

1996-12-31

A new method (RATEMIX) to calculate multicomponent chemical reaction mixtures as a series of sequential thermochemical states was recently introduced. The procedure combines multicomponent thermodynamics with chemical kinetics and may be used to simulate the multicomponent reactors as a thermochemical natural process. The method combines the desired reaction rates sequentially with constrained Gibbs energy minimization. The reactant concentrations are determined by the experimental (Arrhenius) rate laws. During the course of the given reaction the subsequent side reactions are supposed to occur reversibly. At every sequential stage of the given reaction the temperature and composition of the reaction mixture are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the system and takes into account the heat transfer between the system and its surroundings. The extents of reaction are included as algorithmic constraints in the Gibbs energy minimization procedure. Initially, the reactants are introduced to the system as inert copies to match both the mass and energy balance of the reactive system. During the calculation the copies are sequentially interchanged to the actual reactants which allows one to simulate the time-dependent reaction route by using the thermochemical procedure. For each intermediate stage, the temperature and composition are calculated and as well numerical estimates of the thermodynamic functions are obtained. The method is applicable in processes where the core thermodynamic and kinetic data of the system are known and the time-dependent heat transfer data can either be measured or estimated by calculation. The method has been used to simulate e.g. high temperature flame reactions, zinc vapour oxidation and a counter-current rotary drum with chemical reactions. The procedure has today been tested with SOLGASMIX, CHEMSAGE and HSC programs. (author)

New applications with time-dependent thermochemical simulation

Energy Technology Data Exchange (ETDEWEB)

Koukkari, P [VTT Chemical Technology, Espoo (Finland); Laukkanen, L [VTT Automation, Espoo (Finland); Penttilae, K [Kemira Engineering Oy, Helsinki (Finland)

1997-12-31

A new method (RATEMIX) to calculate multicomponent chemical reaction mixtures as a series of sequential thermochemical states was recently introduced. The procedure combines multicomponent thermodynamics with chemical kinetics and may be used to simulate the multicomponent reactors as a thermochemical natural process. The method combines the desired reaction rates sequentially with constrained Gibbs energy minimization. The reactant concentrations are determined by the experimental (Arrhenius) rate laws. During the course of the given reaction the subsequent side reactions are supposed to occur reversibly. At every sequential stage of the given reaction the temperature and composition of the reaction mixture are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the system and takes into account the heat transfer between the system and its surroundings. The extents of reaction are included as algorithmic constraints in the Gibbs energy minimization procedure. Initially, the reactants are introduced to the system as inert copies to match both the mass and energy balance of the reactive system. During the calculation the copies are sequentially interchanged to the actual reactants which allows one to simulate the time-dependent reaction route by using the thermochemical procedure. For each intermediate stage, the temperature and composition are calculated and as well numerical estimates of the thermodynamic functions are obtained. The method is applicable in processes where the core thermodynamic and kinetic data of the system are known and the time-dependent heat transfer data can either be measured or estimated by calculation. The method has been used to simulate e.g. high temperature flame reactions, zinc vapour oxidation and a counter-current rotary drum with chemical reactions. The procedure has today been tested with SOLGASMIX, CHEMSAGE and HSC programs. (author)

EM-21 Alternative Enhanced Chemical Cleaning Program For Sludge Heel Removal

International Nuclear Information System (INIS)

Hay, M.; King, W.; Martino, C.

2009-01-01

Preliminary studies in the EM-21 Alternative Chemical Cleaning Program have focused on understanding the dissolution of Hematite (a primary sludge heel phase) in oxalic acid, with a focus on minimizing oxalic acid usage. Literature reviews, thermodynamic modeling, and experimental results have all confirmed that pH control, preferably using a supplemental proton source, is critical to oxalate minimization. With pH control, iron concentrations as high as 0.103 M have been obtained in 0.11 M oxalic acid. This is consistent with the formation of a 1:1 (iron:oxalate) complex. The solubility of Hematite in oxalic acid has been confirmed to increase by a factor of 3 when the final solution pH decreases from 5 to below 1. This is consistent with literature predictions of a shift in speciation from a 1:3 to 1:1 as the pH is lowered. Above a solution pH of 6, little Hematite dissolves. These results emphasize the importance of pH control in optimizing Hematite dissolution in oxalic acid.

Idaho Chemical Processing Plant training program

International Nuclear Information System (INIS)

1975-01-01

Objectives, regulations and requirements, training methods, certification and recertification, progression and incentives, and coverage of the ICPP operator training program are discussed in detail. (LK)

Computer Program NIKE

DEFF Research Database (Denmark)

Spanget-Larsen, Jens

2014-01-01

FORTRAN source code for program NIKE (PC version of QCPE 343). Sample input and output for two model chemical reactions are appended: I. Three consecutive monomolecular reactions, II. A simple chain mechanism......FORTRAN source code for program NIKE (PC version of QCPE 343). Sample input and output for two model chemical reactions are appended: I. Three consecutive monomolecular reactions, II. A simple chain mechanism...

Home discharge of technology-dependent children: evaluation of a respiratory-therapist driven family education program.

Science.gov (United States)

Tearl, Donna K; Hertzog, James H

2007-02-01

Initial hospital discharge to home of technology-dependent children requires extensive training and education of the family caregivers. Education of adult family members should promote positive interactions in a nonthreatening manner while facilitating the development of the knowledge and skills to competently and independently provide all aspects of the medical care. We utilize a training program for adult family members of children who have undergone tracheostomy to facilitate long-term mechanical ventilatory support and who are being prepared for their initial discharge from the hospital to home. A dedicated respiratory therapist family educator directs this program. Multiple teaching tools, activities, and training sessions, based on adult learning theory, are utilized to develop appropriate clinical skills to manage children with tracheostomies and the associated technological supports. We evaluated the effectiveness of our program by administering a written test to caregivers, at the start and the conclusion of their training. We also surveyed the caregivers about their satisfaction with the educational program and the respiratory therapist family educator's performance. We also surveyed employees of the durable medical equipment companies used by the families, regarding the caregivers' knowledge and competency in the home one month following discharge. Our program was associated with a statistically significant improvement in caregiver test performance, and the caregivers expressed a high degree of satisfaction with the program. The employees of the durable medical equipment companies perceived a high degree of knowledge and competence on the part of the home caregivers. Our training program appears to have a positive impact on the educational preparation of caregivers.

ACToR Chemical Structure processing using Open Source ...

Science.gov (United States)

ACToR (Aggregated Computational Toxicology Resource) is a centralized database repository developed by the National Center for Computational Toxicology (NCCT) at the U.S. Environmental Protection Agency (EPA). Free and open source tools were used to compile toxicity data from over 1,950 public sources. ACToR contains chemical structure information and toxicological data for over 558,000 unique chemicals. The database primarily includes data from NCCT research programs, in vivo toxicity data from ToxRef, human exposure data from ExpoCast, high-throughput screening data from ToxCast and high quality chemical structure information from the EPA DSSTox program. The DSSTox database is a chemical structure inventory for the NCCT programs and currently has about 16,000 unique structures. Included are also data from PubChem, ChemSpider, USDA, FDA, NIH and several other public data sources. ACToR has been a resource to various international and national research groups. Most of our recent efforts on ACToR are focused on improving the structural identifiers and Physico-Chemical properties of the chemicals in the database. Organizing this huge collection of data and improving the chemical structure quality of the database has posed some major challenges. Workflows have been developed to process structures, calculate chemical properties and identify relationships between CAS numbers. The Structure processing workflow integrates web services (PubChem and NIH NCI Cactus) to d

Summaries of FY 1981 research in the chemical sciences

International Nuclear Information System (INIS)

1981-08-01

The purpose of this booklet is to help those interested in research supported by the Department of Energy's Division of Chemical Sciences, which is one of six Divisions of the Office of Basic Energy Sciences in the Office of Energy Research. Chemists, physicists, chemical engineers and others who are considering the possibility of proposing research for support by this Division will find the booklet useful for gauging the scope of the program in basic research, and the relationship of their interests to the overall program. These summaries are intended to provide a rapid means for becoming acquainted with the Chemical Sciences program to members of the scientific and technological public and interested persons in the Legislative and Executive Branches of the Government. Areas of research supported by the Division are to be seen in the section headings, the index and the summaries themselves. Energy technologies which may be advanced by use of the basic knowledge discovered in this program can be seen in the index and again (by reference) in the summaries. The contents are as follows: DOE laboratires; chemical physics; atomic physics; chemical energy; separations; analysis; chemical engineering sciences; offsite contracts; equipment funds; topical index; institutional index for offsite contracts; and investigator index

E4CHEM. A simulation program for the fate of chemicals in the environment. Handbook. User`s guide and description. Version 3.6. December 1995

Energy Technology Data Exchange (ETDEWEB)

Brueggemann, R [GSF - Forschungszentrum fuer Umwelt und Gesundheit Neuherberg GmbH, Oberschleissheim (Germany). Projektgruppe Umweltgefaehrdungspotentiale von Chemikalien; Drescher-Kaden, U [GSF - Forschungszentrum fuer Umwelt und Gesundheit Neuherberg GmbH, Oberschleissheim (Germany). Projektgruppe Umweltgefaehrdungspotentiale von Chemikalien; Muenzer, B [GSF - Forschungszentrum fuer Umwelt und Gesundheit Neuherberg GmbH, Oberschleissheim (Germany). Projektgruppe Umweltgefaehrdungspotentiale von Chemikalien

1996-02-01

The predominant aims of E4CHEM are: Deterministic description of the chemical`s behavior in the environment with varying ecoparameters including the special aspects; Behavior of the same chemical in different compartments; Behavior of different chemicals in the same compartment with the same ecoparameters; Tracing back of chemicals detected in the environment to the possible source by means of check procedures like in EXWAT, one of the E4CHEM models; Discharge of the user from extensive calculation operations; Interpretation of experimental results. In combination with statistics and algebraic tools (lattice theory) but not included in E4CHEM yet: Selection of descriptors as tool for priority setting; Identification and ranking of chemicals according to their risk to the environment by comparing descriptors within descriptor matrices about the behavior of chemicals deived from the different models. Furthermore: Identification of chemical applicable as reference substances with respect to environmental behavior. The program E4CHEM is described in this manual. (orig./SR)

Simulating Chemical Kinetics Without Differential Equations: A Quantitative Theory Based on Chemical Pathways.

Science.gov (United States)

Bai, Shirong; Skodje, Rex T

2017-08-17

A new approach is presented for simulating the time-evolution of chemically reactive systems. This method provides an alternative to conventional modeling of mass-action kinetics that involves solving differential equations for the species concentrations. The method presented here avoids the need to solve the rate equations by switching to a representation based on chemical pathways. In the Sum Over Histories Representation (or SOHR) method, any time-dependent kinetic observable, such as concentration, is written as a linear combination of probabilities for chemical pathways leading to a desired outcome. In this work, an iterative method is introduced that allows the time-dependent pathway probabilities to be generated from a knowledge of the elementary rate coefficients, thus avoiding the pitfalls involved in solving the differential equations of kinetics. The method is successfully applied to the model Lotka-Volterra system and to a realistic H 2 combustion model.

Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins.

Science.gov (United States)

Junginger, Andrej; Duvenbeck, Lennart; Feldmaier, Matthias; Main, Jörg; Wunner, Günter; Hernandez, Rigoberto

2017-08-14

In chemical or physical reaction dynamics, it is essential to distinguish precisely between reactants and products for all times. This task is especially demanding in time-dependent or driven systems because therein the dividing surface (DS) between these states often exhibits a nontrivial time-dependence. The so-called transition state (TS) trajectory has been seen to define a DS which is free of recrossings in a large number of one-dimensional reactions across time-dependent barriers and thus, allows one to determine exact reaction rates. A fundamental challenge to applying this method is the construction of the TS trajectory itself. The minimization of Lagrangian descriptors (LDs) provides a general and powerful scheme to obtain that trajectory even when perturbation theory fails. Both approaches encounter possible breakdowns when the overall potential is bounded, admitting the possibility of returns to the barrier long after the trajectories have reached the product or reactant wells. Such global dynamics cannot be captured by perturbation theory. Meanwhile, in the LD-DS approach, it leads to the emergence of additional local minima which make it difficult to extract the optimal branch associated with the desired TS trajectory. In this work, we illustrate this behavior for a time-dependent double-well potential revealing a self-similar structure of the LD, and we demonstrate how the reflections and side-minima can be addressed by an appropriate modification of the LD associated with the direct rate across the barrier.

CET89 - CHEMICAL EQUILIBRIUM WITH TRANSPORT PROPERTIES, 1989

Science.gov (United States)

Mcbride, B.

1994-01-01

Scientists and engineers need chemical equilibrium composition data to calculate the theoretical thermodynamic properties of a chemical system. This information is essential in the design and analysis of equipment such as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical processing equipment. The substantial amount of numerical computation required to obtain equilibrium compositions and transport properties for complex chemical systems led scientists at NASA's Lewis Research Center to develop CET89, a program designed to calculate the thermodynamic and transport properties of these systems. CET89 is a general program which will calculate chemical equilibrium compositions and mixture properties for any chemical system with available thermodynamic data. Generally, mixtures may include condensed and gaseous products. CET89 performs the following operations: it 1) obtains chemical equilibrium compositions for assigned thermodynamic states, 2) calculates dilute-gas transport properties of complex chemical mixtures, 3) obtains Chapman-Jouguet detonation properties for gaseous species, 4) calculates incident and reflected shock properties in terms of assigned velocities, and 5) calculates theoretical rocket performance for both equilibrium and frozen compositions during expansion. The rocket performance function allows the option of assuming either a finite area or an infinite area combustor. CET89 accommodates problems involving up to 24 reactants, 20 elements, and 600 products (400 of which may be condensed). The program includes a library of thermodynamic and transport properties in the form of least squares coefficients for possible reaction products. It includes thermodynamic data for over 1300 gaseous and condensed species and transport data for 151 gases. The subroutines UTHERM and UTRAN convert thermodynamic and transport data to unformatted form for faster processing. The program conforms to the FORTRAN 77 standard, except for

Toxic industrial chemicals and chemical weapons: exposure, identification, and management by syndrome.

Science.gov (United States)

Tomassoni, Anthony J; French, Robert N E; Walter, Frank G

2015-02-01

Toxidromes aid emergency care providers in the context of the patient presenting with suspected poisoning, unexplained altered mental status, unknown hazardous materials or chemical weapons exposure, or the unknown overdose. The ability to capture an adequate chemical exposure history and to recognize toxidromes may reduce dependence on laboratory tests, speed time to delivery of specific antidote therapy, and improve selection of supportive care practices tailored to the etiologic agent. This article highlights elements of the exposure history and presents selected toxidromes that may be caused by toxic industrial chemicals and chemical weapons. Specific antidotes for toxidromes and points regarding their use, and special supportive measures, are presented. Copyright © 2015 Elsevier Inc. All rights reserved.

Chemical decontamination solutions: Effects on PWR equipment

International Nuclear Information System (INIS)

Pezze, C.M.; Colvin, E.R.; Aspden, R.G.

1992-01-01

A critical objective for the nuclear industry is the reduction of personnel exposure to radiation. Reductions have been achieved through industry's radiation management programs including training and radiation awareness concepts. Increased plant maintenance and higher radiation fields at many sites continue to raise concerns. To alleviate the radiation exposure problem, the sources of radiation which contribute to personnel exposure must be removed from the plant. A feasible was of significantly reducing these sources from a Pressurized Water Reactor (PWR) is to chemically decontaminate the entire reactor coolant system (RCS). A program was conducted to determine the technical acceptability of using certain dilute chemical solvent processes for full RCS chemical decontamination. The two processes evaluated were CAN-DEREM and LOMI. The purpose of the program was to define and complete a systematic evaluation of the major issues that need to be addressed for the successful decontamination of the entire RCS and affected portions of the auxiliary systems of a four-loop PWR system. A test program was designed to evaluate the corrosion effects of the two decontamination processes under expected plant conditions. Materials and sample configurations dictated by generic PWR components were evaluated. The testing also included many standard corrosion coupons. The test data were then used to assess the impact of chemical decontamination on the physical condition and operability of the components, equipment and mechanical systems that make up the RCS. An overview of the test program, sample configurations, data and engineering evaluations is presented. The data demonstrate that through detailed engineering evaluations of corrosion data and equipment function, the impact of full RCS chemical decontamination on plant equipment is established

Essential Principles for Reform of Chemicals Management Legislation

Science.gov (United States)

EPA's existing chemicals programs address pollution prevention, risk assessment, hazard and exposure assessment and/or characterization, and risk management for chemicals substances in commercial use.

Chemical structure and dynamics. Annual report 1994

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.

1995-07-01

The Chemical Structure and Dynamics program was organized as a major component of Pacific Northwest Laboratory`s Environmental and Molecular Sciences Laboratory (EMSL), a state-of-the-art collaborative facility for studies of chemical structure and dynamics. Our program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces, and (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage. This research effort was initiated in 1989 and will continue to evolve over the next few years into a program of rigorous studies of fundamental molecular processes in model systems, such as well-characterized surfaces, single-component solutions, clusters, and biological molecules; and studies of complex systems found in the environment (multispecies, multiphase solutions; solid/liquid, liquid/liquid, and gas/surface interfaces; colloidal dispersions; ultrafine aerosols; and functioning biological systems). The success of this program will result in the achievement of a quantitative understanding of chemical reactions at interfaces, and more generally in condensed media, that is comparable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for predictions of macroscopic chemical behavior in condensed and heterogeneous media, adding significantly to the value of field-scale environmental models, the prediction of short- and long-term nuclear waste storage stabilities, and other problems related to the primary missions of the DOE.

Chemical Weapons Improved Response Program. 2000 Summary Report

National Research Council Canada - National Science Library

2000-01-01

The purpose of this summary report is to inform members of the first responder and emergency management communities about the on-going activities, initiatives, and lessons learned from the Chemical...

Temperature dependence of morphology, structural and optical properties of ZnS nanostructures synthesized by wet chemical route

International Nuclear Information System (INIS)

Navaneethan, M.; Archana, J.; Nisha, K.D.; Hayakawa, Y.; Ponnusamy, S.; Muthamizhchelvan, C.

2010-01-01

Research highlights: → ZnS nanoparticles and nanorods have been synthesized by wet chemical route. → Higher annealing temperature influenced the change in morphology due to aggregation of the nanoparticles. → The temperature dependent optical properties were investigated. → Absorption edge of nanoparticles (295 nm) and nanorods (326 nm) were shifted towards shorter wavelength compared to bulk ZnS (337 nm) due to the quantum confinement effect. → ZnS nanoparticles exhibit high photoluminescence intensity than that of ZnS nanorods annealed at 180 o C. - Abstract: ZnS nanostructures have been synthesized by simple wet chemical route and annealed at two different temperatures of 50 o C and 180 o C. From the measurements of transmission electron microscopy and contact-mode atomic force microscopy, it is found that annealed temperature changes the morphology from nanoparticles to nanorods. The optical properties of the synthesized ZnS nanomaterial have been characterized by UV-visible absorption spectroscopy and photoluminescence spectroscopy. The structural and elemental analyses were carried out by powder X-ray diffraction pattern and energy dispersive X-ray absorption spectroscopy, respectively. Absorption edge of the nanoparticles (295 nm) and nanorods (326 nm) was shifted towards shorter wavelength compared to bulk ZnS (337 nm) due to the quantum confinement effect.

Creating and maintaining chemical artificial life by robotic symbiosis

DEFF Research Database (Denmark)

Hanczyc, Martin M.; Parrilla, Juan M.; Nicholson, Arwen

2015-01-01

We present a robotic platform based on the open source RepRap 3D printer that can print and maintain chemical artificial life in the form of a dynamic, chemical droplet. The robot uses computer vision, a self-organizing map, and a learning program to automatically categorize the behavior of the d......We present a robotic platform based on the open source RepRap 3D printer that can print and maintain chemical artificial life in the form of a dynamic, chemical droplet. The robot uses computer vision, a self-organizing map, and a learning program to automatically categorize the behavior...... confluence of chemical, artificial intelligence, and robotic approaches to artificial life....

Creating and Maintaining Chemical Artificial Life by Robotic Symbiosis

DEFF Research Database (Denmark)

Hanczyc, Martin; Parrilla, Juan M.; Nicholson, Arwen

2015-01-01

We present a robotic platform based on the open source RepRap 3D printer that can print and maintain chemical artificial life in the form of a dynamic, chemical droplet. The robot uses computer vision, a self-organizing map, and a learning program to automatically categorize the behavior of the d......We present a robotic platform based on the open source RepRap 3D printer that can print and maintain chemical artificial life in the form of a dynamic, chemical droplet. The robot uses computer vision, a self-organizing map, and a learning program to automatically categorize the behavior...... confluence of chemical, artificial intelligence, and robotic approaches to artificial life....

Chemical Dynamics at the Advanced Light Source

International Nuclear Information System (INIS)

Baer, T.; Berrah, N.; Fadley, C.; Moore, C.B.; Neumark, D.M.; Ng, C.Y.; Ruscic, B.; Smith, N.V.; Suits, A.G.; Wodtke, A.M.

1999-01-01

A day-long retreat was held January 15, 1999 to chart the future directions for chemical dynamics studies at the Advanced Light Source. This represents an important period for the Chemical Dynamics Beamline, as the hardware is well-developed, most of the initial experimental objectives have been realized and the mission is now to identify the future scientific priorities for the beamline and attract users of the highest caliber. To this end, we have developed a detailed scientific program for the near term; identified and prioritized the long range scientific opportunities, identified essential new hardware, and outlined an aggressive outreach program to involve the chemical physics community

Chemometrics review for chemical sensor development, task 7 report

International Nuclear Information System (INIS)

1994-05-01

This report, the seventh in a series on the evaluation of several chemical sensors for use in the U.S. Department of Energy's (DOE's) site characterization and monitoring programs, concentrates on the potential use of chemometrics techniques in analysis of sensor data. Chemometrics is the chemical discipline that uses mathematical, statistical, and other methods that employ formal logic to: design or select optimal measurement procedures and experiments and provide maximum relevant chemical information by analyzing chemical data. The report emphasizes the latter aspect. In a formal sense, two distinct phases are in chemometrics applications to analytical chemistry problems: (1) the exploratory data analysis phase and (2) the calibration and prediction phase. For use in real-world problems, it is wise to add a third aspect - the independent validation and verification phase. In practical applications, such as the ERWM work, and in order of decreasing difficulties, the most difficult tasks in chemometrics are: establishing the necessary infrastructure (to manage sampling records, data handling, and data storage and related aspects), exploring data analysis, and solving calibration problems, especially for nonlinear models. Chemometrics techniques are different for what are called zeroth-, first-, and second-order systems, and the details depend on the form of the assumed functional relationship between the measured response and the concentrations of components in mixtures. In general, linear relationships can be handled relatively easily, but nonlinear relationships can be difficult

Impaired respiration elicits SrrAB-dependent programmed cell lysis and biofilm formation in Staphylococcus aureus

Science.gov (United States)

Mashruwala, Ameya A; van de Guchte, Adriana; Boyd, Jeffrey M

2017-01-01

Biofilms are communities of microorganisms attached to a surface or each other. Biofilm-associated cells are the etiologic agents of recurrent Staphylococcus aureus infections. Infected human tissues are hypoxic or anoxic. S. aureus increases biofilm formation in response to hypoxia, but how this occurs is unknown. In the current study we report that oxygen influences biofilm formation in its capacity as a terminal electron acceptor for cellular respiration. Genetic, physiological, or chemical inhibition of respiratory processes elicited increased biofilm formation. Impaired respiration led to increased cell lysis via divergent regulation of two processes: increased expression of the AtlA murein hydrolase and decreased expression of wall-teichoic acids. The AltA-dependent release of cytosolic DNA contributed to increased biofilm formation. Further, cell lysis and biofilm formation were governed by the SrrAB two-component regulatory system. Data presented support a model wherein SrrAB-dependent biofilm formation occurs in response to the accumulation of reduced menaquinone. DOI: http://dx.doi.org/10.7554/eLife.23845.001 PMID:28221135

Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations.

Science.gov (United States)

Shim, J H; Wall, M; Benkovic, S J; Díaz, N; Suárez, D; Merz, K M

2001-05-23

The catalytic mechanism of 5-aminoimidazole-4-carboxamide ribonucleotide transformylase (AICAR Tfase) is evaluated with pH dependent kinetics, site-directed mutagenesis, and quantum chemical calculations. The chemistry step, represented by the burst rates, was not pH-dependent, which is consistent with our proposed mechanism that the 4-carboxamide of AICAR assists proton shuttling. Quantum chemical calculations on a model system of 5-amino-4-carboxamide imidazole (AICA) and formamide using the B3LYP/6-31G level of theory confirmed that the 4-carboxamide participated in the proton-shuttling mechanism. The result also indicated that the amide-assisted mechanism is concerted such that the proton transfers from the 5-amino group to the formamide are simultaneous with nucleophilic attack by the 5-amino group. Because the process does not lead to a kinetically stable intermediate, the intramolecular proton transfer from the 5-amino group through the 4-carboxamide to the formamide proceeds in the same transition state. Interestingly, the calculations predicted that protonation of the N3 of the imidazole of AICA would reduce the energy barrier significantly. However, the pK(a) of the imidazole of AICAR was determined to be 3.23 +/- 0.01 by NMR titration, and AICAR is likely to bind to the enzyme with its imidazole in the free base form. An alternative pathway was suggested by modeling Lys266 to have a hydrogen-bonding interaction with the N3 of the imidazole of AICAR. Lys266 has been implicated in catalysis based on mutagenesis studies and the recent X-ray structure of AICAR Tfase. The quantum chemical calculations on a model system that contains AICA complexed with CH3NH3+ as a mimic of the Lys residue confirmed that such an interaction lowered the activation energy of the reaction and likewise implicated the 4-carboxamide. To experimentally verify this hypothesis, we prepared the K266R mutant and found that its kcat is reduced by 150-fold from that of the wild type

The environmental chemical tributyltin chloride (TBT) shows both estrogenic and adipogenic activities in mice which might depend on the exposure dose.

Science.gov (United States)

Penza, M; Jeremic, M; Marrazzo, E; Maggi, A; Ciana, P; Rando, G; Grigolato, P G; Di Lorenzo, D

2011-08-15

Exposure during early development to chemicals with hormonal action may be associated with weight gain during adulthood because of altered body homeostasis. It is known that organotins affect adipose mass when exposure occurs during fetal development, although no knowledge of effects are available for exposures after birth. Here we show that the environmental organotin tributyltin chloride (TBT) exerts adipogenic action when peripubertal and sexually mature mice are exposed to the chemical. The duration and extent of these effects depend on the sex and on the dose of the compound, and the effects are relevant at doses close to the estimated human intake (0.5μg/kg). At higher doses (50-500μg/kg), TBT also activated estrogen receptors (ERs) in adipose cells in vitro and in vivo, based on results from acute and longitudinal studies in ERE/luciferase reporter mice. In 3T3-L1 cells (which have no ERs), transiently transfected with the ERE-dependent reporter plus or minus ERα or ERβ, TBT (in a dose range of 1-100nM) directly targets each ER subtype in a receptor-specific manner through a direct mechanism mediated by ERα in undifferentiated preadipocytic cells and by ERβ in differentiating adipocytes. The ER antagonist ICI-182,780 inhibits this effect. In summary, the results of this work suggest that TBT is adipogenic at all ages and in both sexes and that it might be an ER activator in fat cells. These findings might help to resolve the apparent paradox of an adipogenic chemical being also an estrogen receptor activator by showing that the two apparently opposite actions are separated by the different doses to which the organism is exposed. Copyright © 2011 Elsevier Inc. All rights reserved.

Organic chemical aging mechanisms: An annotated bibliography. Waste Tank Safety Program

Energy Technology Data Exchange (ETDEWEB)

Samuels, W.D.; Camaioni, D.M.; Nelson, D.A.

1993-09-01

An annotated bibliography has been compiled of the potential chemical and radiological aging mechanisms of the organic constituents (non-ferrocyanide) that would likely be found in the UST at Hanford. The majority of the work that has been conducted on the aging of organic chemicals used for extraction and processing of nuclear materials has been in conjunction with the acid or PUREX type processes. At Hanford the waste being stored in the UST has been stabilized with caustic. The aging factors that were used in this work were radiolysis, hydrolysis and nitrite/nitrate oxidation. The purpose of this work was two-fold: to determine whether or not research had been or is currently being conducted on the species associated with the Hanford UST waste, either as a mixture or as individual chemicals or chemical functionalities, and to determine what areas of chemical aging need to be addressed by further research.

A nucleic acid dependent chemical photocatalysis in live human cells

DEFF Research Database (Denmark)

Arian, Dumitru; Cló, Emiliano; Gothelf, Kurt V

2010-01-01

Only two nucleic acid directed chemical reactions that are compatible with live cells have been reported to date. Neither of these processes generate toxic species from nontoxic starting materials. Reactions of the latter type could be applied as gene-specific drugs, for example, in the treatment...

The AREVA customized chemical cleaning C3-concept as part of the steam generator asset management

International Nuclear Information System (INIS)

Weiss, Steffen; Drexler, Andreas

2012-09-01

In pressurized water reactors corrosion products and impurities are transported into the steam generators by feed water. Corrosion products and impurities are accumulated in the SGs as deposits and scales on the tubes, the tube support structures and the tube sheet. Depending on the location, the composition and the morphology such deposits may negatively affect the performance of the steam generators by reducing the thermal performance, changing the flow patterns and producing localized corrosion promoting conditions. Accordingly removal of deposits or deposit minimization strategies are an essential part of the asset management program of the steam generators in Nuclear Power Plants. It is evident that such a program is plant specific, depending on the individual condition prevailing. Parameters to be considered are for example: - Steam generator and balance of plant design; - Secondary side water chemistry treatment; - Deposit amount and constitution; - Deposit distribution in the steam generator; - Existing or expected corrosion problems. After evaluation of the steam generator condition a strategy for deposit minimization has to be developed. Depending on the individual situation such strategies may span from curative full scale cleanings which are capable of removing the entire sludge inventory in the range of several 1000 kg per SG to preventive cleanings that remove only a portion of the deposits in the range of several 100 kg per SG. But also other goals depending on the specific plant situation, like tube sheet sludge piles or hard scale removal, may be considered. Beside the chemical cleaning process itself also the integration of the process into the outage schedule and considerations about its impact on other maintenance activities is of great importance. It is obvious that all these requirements cannot be met easily by a standardized cleaning method, thus a customisable chemical cleaning technology is required. Based on its comprehensive experience

Statistical compilation of NAPAP chemical erosion observations

Science.gov (United States)

Mossotti, Victor G.; Eldeeb, A. Raouf; Reddy, Michael M.; Fries, Terry L.; Coombs, Mary Jane; Schmiermund, Ron L.; Sherwood, Susan I.

2001-01-01

In the mid 1980s, the National Acid Precipitation Assessment Program (NAPAP), in cooperation with the National Park Service (NPS) and the U.S. Geological Survey (USGS), initiated a Materials Research Program (MRP) that included a series of field and laboratory studies with the broad objective of providing scientific information on acid rain effects on calcareous building stone. Among the several effects investigated, the chemical dissolution of limestone and marble by rainfall was given particular attention because of the pervasive appearance of erosion effects on cultural materials situated outdoors. In order to track the chemical erosion of stone objects in the field and in the laboratory, the Ca 2+ ion concentration was monitored in the runoff solution from a variety of test objects located both outdoors and under more controlled conditions in the laboratory. This report provides a graphical and statistical overview of the Ca 2+ chemistry in the runoff solutions from (1) five urban and rural sites (DC, NY, NJ, NC, and OH) established by the MRP for materials studies over the period 1984 to 1989, (2) subevent study at the New York MRP site, (3) in situ study of limestone and marble monuments at Gettysburg, (4) laboratory experiments on calcite dissolution conducted by Baedecker, (5) laboratory simulations by Schmiermund, and (6) laboratory investigation of the surface reactivity of calcareous stone conducted by Fries and Mossotti. The graphical representations provided a means for identifying erroneous data that can randomly appear in a database when field operations are semi-automated; a purged database suitable for the evaluation of quantitative models of stone erosion is appended to this report. An analysis of the sources of statistical variability in the data revealed that the rate of stone erosion is weakly dependent on the type of calcareous stone, the ambient temperature, and the H + concentration delivered in the incident rain. The analysis also showed

6 CFR 27.235 - Alternative security program.

Science.gov (United States)

2010-01-01

... 6 Domestic Security 1 2010-01-01 2010-01-01 false Alternative security program. 27.235 Section 27.235 Domestic Security DEPARTMENT OF HOMELAND SECURITY, OFFICE OF THE SECRETARY CHEMICAL FACILITY ANTI-TERRORISM STANDARDS Chemical Facility Security Program § 27.235 Alternative security program. (a) Covered...

Using Drosophila melanogaster as a model for genotoxic chemical mutational studies with a new program, SnpSift

Directory of Open Access Journals (Sweden)

Douglas Mark Ruden

2012-03-01

Full Text Available This paper describes a new program SnpSift for filtering differential DNA sequence variants between two or more experimental genomes after genotoxic chemical exposure. Here, we illustrate how SnpSift can be used to identify candidate phenotype-relevant variants including single nucleotide polymorphisms (SNPs, multiple nucleotide polymorphisms (MNPs, insertions and deletions (InDels in mutant strains isolated from genome-wide chemical mutagenesis of Drosophila melanogaster. First, the genomes of two independently-isolated mutant fly strains that are allelic for a novel recessive male-sterile locus generated by genotoxic chemical exposure were sequenced using the Illumina next-generation DNA sequencer to obtain 20- to 29-fold coverage of the euchromatic sequences. The sequencing reads were processed and variants were called using standard bioinformatic tools. Next, SnpEff was used to annotate all sequence variants and their potential mutational effects on associated genes. Then, SnpSift was used to filter and select differential variants that potentially disrupt a common gene in the two allelic mutant strains. The potential causative DNA lesions were partially validated by capillary sequencing of PCR-amplified DNA in the genetic interval as defined by meiotic mapping and deletions that remove defined regions of the chromosome. Of the five candidate genes located in the genetic interval, the Pka-like gene CG12069 was found to carry a separate premature stop codon mutation in each of the two allelic mutants whereas the other 4 candidate genes within the interval have wild-type sequences. The Pka-like gene is therefore a strong candidate gene for the male-sterile locus. These results demonstrate that combining SnpEff and SnpSift can expedite the identification of candidate phenotype-causative mutations in chemically-mutagenized Drosophila strains. This technique can also be used to characterize the variety of mutations generated by genotoxic

Evaluation of precipitates used in strainer head loss testing. Part I. Chemically generated precipitates

International Nuclear Information System (INIS)

Bahn, Chi Bum; Kasza, Ken E.; Shack, William J.; Natesan, Ken; Klein, Paul

2009-01-01

The purpose of the current program was to evaluate the properties of chemical precipitates proposed by industry that have been used in sump strainer head loss testing. Specific precipitates that were evaluated included aluminum oxyhydroxide (AlOOH) and sodium aluminum silicate (SAS) prepared according to the procedures in WCAP-16530-NP, along with precipitates formed from injecting chemicals into the test loop according to the procedure used by one sump strainer test vendor for U.S. pressurized water reactors. The settling rates of the surrogate precipitates are strongly dependent on their particle size and are reasonably consistent with those expected from Stokes' Law or colloid aggregation models. Head loss tests showed that AlOOH and SAS surrogates are quite effective in increasing the head loss across a perforated pump inlet strainer that has an accumulated fibrous debris bed. The characteristics of aluminum hydroxide precipitate using sodium aluminate were dependent on whether it was formed in high-purity or ordinary tap water and whether excess silicate was present or not.

Novel algorithm and MATLAB-based program for automated power law analysis of single particle, time-dependent mean-square displacement

Science.gov (United States)

Umansky, Moti; Weihs, Daphne

2012-08-01

In many physical and biophysical studies, single-particle tracking is utilized to reveal interactions, diffusion coefficients, active modes of driving motion, dynamic local structure, micromechanics, and microrheology. The basic analysis applied to those data is to determine the time-dependent mean-square displacement (MSD) of particle trajectories and perform time- and ensemble-averaging of similar motions. The motion of particles typically exhibits time-dependent power-law scaling, and only trajectories with qualitatively and quantitatively comparable MSD should be ensembled. Ensemble averaging trajectories that arise from different mechanisms, e.g., actively driven and diffusive, is incorrect and can result inaccurate correlations between structure, mechanics, and activity. We have developed an algorithm to automatically and accurately determine power-law scaling of experimentally measured single-particle MSD. Trajectories can then categorized and grouped according to user defined cutoffs of time, amplitudes, scaling exponent values, or combinations. Power-law fits are then provided for each trajectory alongside categorized groups of trajectories, histograms of power laws, and the ensemble-averaged MSD of each group. The codes are designed to be easily incorporated into existing user codes. We expect that this algorithm and program will be invaluable to anyone performing single-particle tracking, be it in physical or biophysical systems. Catalogue identifier: AEMD_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMD_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 25 892 No. of bytes in distributed program, including test data, etc.: 5 572 780 Distribution format: tar.gz Programming language: MATLAB (MathWorks Inc.) version 7.11 (2010b) or higher, program

ToxCast Data Expands Universe of Chemical-Gene Interactions (SOT)

Science.gov (United States)

Characterizing the effects of chemicals in biological systems is often summarized by chemical-gene interactions, which have sparse coverage in literature. The ToxCast chemical screening program has produced bioactivity data for nearly 2000 chemicals and over 450 gene targets. Thi...

Computing Properties Of Chemical Mixtures At Equilibrium

Science.gov (United States)

Mcbride, B. J.; Gordon, S.

1995-01-01

Scientists and engineers need data on chemical equilibrium compositions to calculate theoretical thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93 is general program that calculates chemical equilibrium compositions and properties of mixtures for any chemical system for which thermodynamic data are available. Includes thermodynamic data for more than 1,300 gaseous and condensed species and thermal-transport data for 151 gases. Written in FORTRAN 77.

Database proton NMR chemical shifts for RNA signal assignment and validation

Energy Technology Data Exchange (ETDEWEB)

Barton, Shawn; Heng Xiao [University of Maryland, Baltimore County, Howard Hughes Medical Institute (United States); Johnson, Bruce A., E-mail: bruce@onemoonscientific.com [University of Maryland, Baltimore County, Department of Chemistry and Biochemistry (United States); Summers, Michael F., E-mail: summers@hhmi.umbc.edu [University of Maryland, Baltimore County, Howard Hughes Medical Institute (United States)

2013-01-15

The Biological Magnetic Resonance Data Bank contains NMR chemical shift depositions for 132 RNAs and RNA-containing complexes. We have analyzed the {sup 1}H NMR chemical shifts reported for non-exchangeable protons of residues that reside within A-form helical regions of these RNAs. The analysis focused on the central base pair within a stretch of three adjacent base pairs (BP triplets), and included both Watson-Crick (WC; G:C, A:U) and G:U wobble pairs. Chemical shift values were included for all 4{sup 3} possible WC-BP triplets, as well as 137 additional triplets that contain one or more G:U wobbles. Sequence-dependent chemical shift correlations were identified, including correlations involving terminating base pairs within the triplets and canonical and non-canonical structures adjacent to the BP triplets (i.e. bulges, loops, WC and non-WC BPs), despite the fact that the NMR data were obtained under different conditions of pH, buffer, ionic strength, and temperature. A computer program (RNAShifts) was developed that enables convenient comparison of RNA {sup 1}H NMR assignments with database predictions, which should facilitate future signal assignment/validation efforts and enable rapid identification of non-canonical RNA structures and RNA-ligand/protein interaction sites.

Chemical Speciation - General Information

Science.gov (United States)

This page includes general information about the Chemical Speciation Network that is not covered on the main page. Commonly visited documents, including calendars, site lists, and historical files for the program are listed here

Testing of chemicals for genetic activity with Saccharomyces cerevisiae: a report of the U. S. Environmental Protection Agency Gene-Tox Program

Energy Technology Data Exchange (ETDEWEB)

Zimmermann, F.K.; von Borstel, R.C.; von Halle, E.S.; Parry, J.M.; Siebert, D.; Zetterberg, G.; Barale, R.; Loprieno, N.

1984-01-01

This review article with over 200 references summarizes the results of mutation screening tests with 492 chemicals using saccharomyces cerevisiae as the test organism. In addition, an extensive description of S. cerevisiae as a test organism is given. Yeast can be used to study genetic effects both in mitotic and in meiotic cells because it can be cultured as a stable haploid or a stable diploid. The most commonly used genetic endpoint has been mitotic recombination either as mitotic crossing-over or mitotic gene conversion. Data were available on tests with 492 chemicals, of which 249 were positive, as reported in 173 articles or reports. The genetic test/carcinogenicity accuracy was 0.74, based on the carcinogen listing established in the gene-tox program. The yeast tests supplement the bacterial tests for detecting agents that act via radical formation, antibacterial drugs, and other chemicals interfering with chromosome segregation and recombination processes.

A Novel Approach for Modeling Chemical Reaction in Generalized Fluid System Simulation Program

Science.gov (United States)

Sozen, Mehmet; Majumdar, Alok

2002-01-01

The Generalized Fluid System Simulation Program (GFSSP) is a computer code developed at NASA Marshall Space Flight Center for analyzing steady state and transient flow rates, pressures, temperatures, and concentrations in a complex flow network. The code, which performs system level simulation, can handle compressible and incompressible flows as well as phase change and mixture thermodynamics. Thermodynamic and thermophysical property programs, GASP, WASP and GASPAK provide the necessary data for fluids such as helium, methane, neon, nitrogen, carbon monoxide, oxygen, argon, carbon dioxide, fluorine, hydrogen, water, a hydrogen, isobutane, butane, deuterium, ethane, ethylene, hydrogen sulfide, krypton, propane, xenon, several refrigerants, nitrogen trifluoride and ammonia. The program which was developed out of need for an easy to use system level simulation tool for complex flow networks, has been used for the following purposes to name a few: Space Shuttle Main Engine (SSME) High Pressure Oxidizer Turbopump Secondary Flow Circuits, Axial Thrust Balance of the Fastrac Engine Turbopump, Pressurized Propellant Feed System for the Propulsion Test Article at Stennis Space Center, X-34 Main Propulsion System, X-33 Reaction Control System and Thermal Protection System, and International Space Station Environmental Control and Life Support System design. There has been an increasing demand for implementing a combustion simulation capability into GFSSP in order to increase its system level simulation capability of a liquid rocket propulsion system starting from the propellant tanks up to the thruster nozzle for spacecraft as well as launch vehicles. The present work was undertaken for addressing this need. The chemical equilibrium equations derived from the second law of thermodynamics and the energy conservation equation derived from the first law of thermodynamics are solved simultaneously by a Newton-Raphson method. The numerical scheme was implemented as a User

Dependence of columnar aerosol size distribution, optical properties, and chemical components on regional transport in Beijing

Science.gov (United States)

Wang, Shuo; Zhao, Weixiong; Xu, Xuezhe; Fang, Bo; Zhang, Qilei; Qian, Xiaodong; Zhang, Weijun; Chen, Weidong; Pu, Wei; Wang, Xin

2017-11-01

Seasonal dependence of the columnar aerosol optical and chemical properties on regional transport in Beijing over 10 years (from January 2005 to December 2014) were analyzed by using the ground-based remote sensing combined with backward trajectory analysis. Daily air mass backward trajectories terminated in Beijing were computed with HYSPLIT-4 model and were categorized into five clusters. The columnar mass concentrations of black carbon (BC), brown carbon (BrC), dust (DU), aerosol water content (AW), and ammonium sulfate like aerosol (AS) of each cluster were retrieved from the optical data obtained from the Aerosol Robotic NETwork (AERONET) with five-component model. It was found that the columnar aerosol properties in different seasons were changed, and they were related to the air mass origins. In spring, aerosol was dominated by coarse particles. Summer was characterized by higher single scattering albedo (SSA), lower real part of complex refractive index (n), and obvious hygroscopic growth due to humid air from the south. During autumn and winter, there was an observable increase in absorption aerosol optical thickness (AAOT) and the imaginary part of complex refraction (k), with high levels of retrieved BC and BrC. However, concentrations of BC showed less dependence on the clusters during the two seasons owing to the widely spread coal heating in north China.

A probabilistic approach for validating protein NMR chemical shift assignments

International Nuclear Information System (INIS)

Wang Bowei; Wang, Yunjun; Wishart, David S.

2010-01-01

It has been estimated that more than 20% of the proteins in the BMRB are improperly referenced and that about 1% of all chemical shift assignments are mis-assigned. These statistics also reflect the likelihood that any newly assigned protein will have shift assignment or shift referencing errors. The relatively high frequency of these errors continues to be a concern for the biomolecular NMR community. While several programs do exist to detect and/or correct chemical shift mis-referencing or chemical shift mis-assignments, most can only do one, or the other. The one program (SHIFTCOR) that is capable of handling both chemical shift mis-referencing and mis-assignments, requires the 3D structure coordinates of the target protein. Given that chemical shift mis-assignments and chemical shift re-referencing issues should ideally be addressed prior to 3D structure determination, there is a clear need to develop a structure-independent approach. Here, we present a new structure-independent protocol, which is based on using residue-specific and secondary structure-specific chemical shift distributions calculated over small (3-6 residue) fragments to identify mis-assigned resonances. The method is also able to identify and re-reference mis-referenced chemical shift assignments. Comparisons against existing re-referencing or mis-assignment detection programs show that the method is as good or superior to existing approaches. The protocol described here has been implemented into a freely available Java program called 'Probabilistic Approach for protein Nmr Assignment Validation (PANAV)' and as a web server (http://redpoll.pharmacy.ualberta.ca/PANAVhttp://redpoll.pharmacy.ualberta.ca/PANAV) which can be used to validate and/or correct as well as re-reference assigned protein chemical shifts.

Programming of left hand exploits task set but that of right hand depends on recent history.

Science.gov (United States)

Tang, Rixin; Zhu, Hong

2017-07-01

There are many differences between the left hand and the right hand. But it is not clear if there is a difference in programming between left hand and right hand when the hands perform the same movement. In current study, we carried out two experiments to investigate whether the programming of two hands was equivalent or they exploited different strategies. In the first experiment, participants were required to use one hand to grasp an object with visual feedback or to point to the center of one object without visual feedback on alternate trials, or to grasp an object without visual feedback and to point the center of one object with visual feedback on alternating trials. They then performed the tasks with the other hand. The result was that previous pointing task affected current grasping when it was performed by the left hand, but not the right hand. In experiment 2, we studied if the programming of the left (or right) hand would be affected by the pointing task performed on the previous trial not only by the same hand, but also by the right (or left) hand. Participants pointed and grasped the objects alternately with two hands. The result was similar with Experiment 1, i.e., left-hand grasping was affected by right-hand pointing, whereas right-hand grasping was immune from the interference from left hand. Taken together, the results suggest that when open- and closed-loop trials are interleaved, motor programming of grasping with the right hand was affected by the nature of the online feedback on the previous trial only if it was a grasping trial, suggesting that the trial-to-trial transfer depends on sensorimotor memory and not on task set. In contrast, motor programming of grasping with the left hand can use information about the nature of the online feedback on the previous trial to specify the parameters of the movement, even when the type of movement that occurred was quite different (i.e., pointing) and was performed with the right hand. This suggests that

Guidance on health effects of toxic chemicals. Safety Analysis Report Update Program

Energy Technology Data Exchange (ETDEWEB)

Foust, C.B.; Griffin, G.D.; Munro, N.B.; Socolof, M.L.

1994-02-01

Martin Marietta Energy Systems, Inc. (MMES), and Martin Marietta Utility Services, Inc. (MMUS), are engaged in phased programs to update the safety documentation for the existing US Department of Energy (DOE)-owned facilities. The safety analysis of potential toxic hazards requires a methodology for evaluating human health effects of predicted toxic exposures. This report provides a consistent set of health effects and documents toxicity estimates corresponding to these health effects for some of the more important chemicals found within MMES and MMUS. The estimates are based on published toxicity information and apply to acute exposures for an ``average`` individual. The health effects (toxicological endpoints) used in this report are (1) the detection threshold; (2) the no-observed adverse effect level; (3) the onset of irritation/reversible effects; (4) the onset of irreversible effects; and (5) a lethal exposure, defined to be the 50% lethal level. An irreversible effect is defined as a significant effect on a person`s quality of life, e.g., serious injury. Predicted consequences are evaluated on the basis of concentration and exposure time.

Visualization of independence and dependence for program concurrency

International Nuclear Information System (INIS)

Belady, L.A.; Hosokawa, K.

1984-01-01

In order to fully utilize the CRT device's dynamic and two dimensional capabilities, a new way of thinking about programs and an associated notation are proposed. The scheme permits the explicit indication of the program's potential for parallel execution. The image created by the programmer on the screen provides the compiler with sequencing and concurrency information, while at the same time serves as a visual feedback to the programmer. So far the way of programming in two dimensions is just an idea and has not yet been tried either on a real life problem or by employing real life programmers. The authors are attempting a quick implementation in the form of a front end to an existing language

TEMPEST: A three-dimensional time-dependent computer program for hydrothermal analysis: Volume 1, Numerical methods and input instructions

International Nuclear Information System (INIS)

Trent, D.S.; Eyler, L.L.; Budden, M.J.

1983-09-01

This document describes the numerical methods, current capabilities, and the use of the TEMPEST (Version L, MOD 2) computer program. TEMPEST is a transient, three-dimensional, hydrothermal computer program that is designed to analyze a broad range of coupled fluid dynamic and heat transfer systems of particular interest to the Fast Breeder Reactor thermal-hydraulic design community. The full three-dimensional, time-dependent equations of motion, continuity, and heat transport are solved for either laminar or turbulent fluid flow, including heat diffusion and generation in both solid and liquid materials. 10 refs., 22 figs., 2 tabs

TRIPOLI I: energy-dependent three-dimensional Monte Carlo Program. Volume I. Conception and presentation of the TRIPOLI I System

International Nuclear Information System (INIS)

Katz, S.; Nimal, J.C.

In its present version TRIPOLI/1/ is an energy dependent three-dimensional program which treats the slowing down and diffusion of neutrons for source problems. The version presented here is essentially oriented towards reactor shielding problems. It is written in FORTRAN for IBM (series 360) computer. This volume is devoted to a summary of the essential characteristics of the program as well as to a description of the constants required for the description of the chaining together of the work to be carried out

VNAP2: a computer program for computation of two-dimensional, time-dependent, compressible, turbulent flow

Energy Technology Data Exchange (ETDEWEB)

Cline, M.C.

1981-08-01

VNAP2 is a computer program for calculating turbulent (as well as laminar and inviscid), steady, and unsteady flow. VNAP2 solves the two-dimensional, time-dependent, compressible Navier-Stokes equations. The turbulence is modeled with either an algebraic mixing-length model, a one-equation model, or the Jones-Launder two-equation model. The geometry may be a single- or a dual-flowing stream. The interior grid points are computed using the unsplit MacCormack scheme. Two options to speed up the calculations for high Reynolds number flows are included. The boundary grid points are computed using a reference-plane-characteristic scheme with the viscous terms treated as source functions. An explicit artificial viscosity is included for shock computations. The fluid is assumed to be a perfect gas. The flow boundaries may be arbitrary curved solid walls, inflow/outflow boundaries, or free-jet envelopes. Typical problems that can be solved concern nozzles, inlets, jet-powered afterbodies, airfoils, and free-jet expansions. The accuracy and efficiency of the program are shown by calculations of several inviscid and turbulent flows. The program and its use are described completely, and six sample cases and a code listing are included.

Educational program in oral health for caregivers on the oral hygiene of dependent elders

Directory of Open Access Journals (Sweden)

Jéssica Damares LAGO

Full Text Available Abstract Objective Due increased number of elders living in long-term care institutions, actions designs to improve their oral health are essential. Thus, the aim of this study was to evaluate the impact of an educational program for the caregivers through the assessment of the oral hygiene of institutionalized elders. Material and method The education program consisted in lectures to caregivers about oral health that were performed once a month. The subjects were 40 functionally dependent institutionalized elders and 14 caregivers. Hygiene habits, plaque index, and tongue coating/discoloration of the elders were measured before the educational program (baseline- T0 and after 6 (T1, 12 (T2, 18 (T3 and 24 months (T4. Caregivers answered questions about their knowledge, doubts and implementation of dental care (T0 to T4. Result After analyzing the data (Friedman, Chi-square and Spearman α = 0.05, a gradual improvement in the oral hygiene of the subjects was observed, with an increased frequency of brushing (p=0.0005, a change in the brush type (p=0.0065 and a reduction in the plaque index (p<0.05 and tongue coating (p<0.05. Caregivers showed a marked improvement in their dental care knowledge. Conclusion It was concluded that the educational program for caregivers had a positive impact in the oral health of institutionalized elderly observed by the increased in the effectiveness of oral hygiene parameters such as plaque index and tongue coating, contributing to the knowledge gain in hygiene by caregivers.

Changes in properties of DNA caused by gamma and ultraviolet radiation. Dependence of conformational changes on the chemical nature of the damage

Energy Technology Data Exchange (ETDEWEB)

Vorlickova, M; Palacek, E [Ceskoslovenska Akademie Ved, Brno. Biofysikalni Ustav

1978-02-16

Changes in the pulse-polarographic behaviour and circular dichroism spectra of DNA were investigated after gamma and ultraviolet irradiations and after degradation by DNAase I. It was found that moderate doses of radiation cause local conformational changes in the double helix which are dependent on the chemical nature of the damage. Only the accumulation of structural changes after high doses of the radiations or after extensive enzymic treatment may cause formation of single-standed regions in DNA.

Load-Dependent Emission Factors and Chemical Characteristics of IVOCs from a Medium-Duty Diesel Engine.

Science.gov (United States)

Cross, Eben S; Sappok, Alexander G; Wong, Victor W; Kroll, Jesse H

2015-11-17

A detailed understanding of the climate and air quality impacts of mobile-source emissions requires the characterization of intermediate-volatility organic compounds (IVOCs), relatively-low-vapor-pressure gas-phase species that may generate secondary organic aerosol with high yields. Due to challenges associated with IVOC detection and quantification, IVOC emissions remain poorly understood at present. Here, we describe measurements of the magnitude and composition of IVOC emissions from a medium-duty diesel engine. Measurements are made on an engine dynamometer and utilize a new mass-spectrometric instrument to characterize the load dependence of the emissions in near-real-time. Results from steady-state engine operation indicate that IVOC emissions are highly dependent on engine power, with highest emissions at engine idle and low-load operation (≤25% maximum rated power) with a chemical composition dominated by saturated hydrocarbon species. Results suggest that unburned fuel components are the dominant IVOCs emitted at low loads. As engine load increases, IVOC emissions decline rapidly and become increasingly characterized by unsaturated hydrocarbons and oxygenated organics, newly formed from incomplete combustion processes at elevated engine temperatures and pressures. Engine transients, including a cold-start ignition and engine acceleration, show IVOC emission profiles that are different in amount or composition compared to steady-state combustion, underscoring the utility of characterizing IVOC emissions with high time resolution across realistic engine operating conditions. We find possible evidence for IVOC losses on unheated dilution and sampling surfaces, which need to be carefully accounted for in IVOC emission studies.

Rehabilitation of radioactive objects of Kirovo-Chepetsky chemical plant preliminary program of works

International Nuclear Information System (INIS)

Chesnokov, F.V.; Ivanov, O.P.; Pavlenko, V.I.; Semenov, S.G.; Stepanov, V.E.; Volkov, V.G.; Volkovich, A.G.; Zverkov, Yu.A.

2008-01-01

In 2007, the specialists of RRC Kurchatov Institute, jointly with MosNPO Radon, launched works on the radiation survey of radiation-contaminated objects and areas on the site of Kirovo-Chetetsky Chemical Plant (KCCP). This survey was launched with the object of subsequent development of the rehabilitation program and concept for buildings and storage sites left from shutdown uranium-processing facilities, as well as for sludge storage facilities and repositories of radioactive waste produced as a result of these facilities operation. Besides, radioactive contamination caused by the preceding operations involving radwaste and equipment contaminated at early stages of uranium hexafluoride (UHF) and tetrafluoride (UTF) processing technology mastering was detected in some spots at KCCP site. The radiation survey was performed in order to assess the amount of rehabilitation works, to identify the most critical objects and areas at KCCP site, and to develop the sequence of measures to be implemented in order to enhance the radiation safety of people living in the Kirov Region. (author)

HBCUs and Chemical Engineering: Analysis of Baccalaureate Programs

Science.gov (United States)

Reeves, Sheena; Thompson, Audie

2018-01-01

Historically Black Colleges and Universities (HBCUs) provide significant STEM degrees to African Americans. Initiatives toward increasing diversity in STEM fields have been implemented by government and industry leaders. HBCUs annually award over 20% of all African American baccalaureate chemical engineering degrees. This speaks volume to the…

Costs of day hospital and community residential chemical dependency treatment.

Science.gov (United States)

Kaskutas, Lee Ann; Zavala, Silvana K; Parthasarathy, Sujaya; Witbrodt, Jane

2008-03-01

Patient placement criteria developed by the American Society of Addiction Medicine (ASAM) have identified a need for low-intensity residential treatment as an alternative to day hospital for patients with higher levels of severity. A recent clinical trial found similar outcomes at social model residential treatment and clinically-oriented day hospital programs, but did not report on costs. This paper addresses whether the similar outcomes in the recent trial were delivered with comparable costs, overall and within gender and ethnicity stratum. This paper reports on clients not at environmental risk who participated in a randomized trial conducted in three metropolitan areas served by a large pre-paid health plan. Cost data were collected using the Drug Abuse Treatment Cost Analysis Program (DATCAP). Costs per episode were calculated by multiplying DATCAP-derived program-specific costs by each client's length of stay. Differences in length of stay, and in per-episode costs, were compared between residential and day hospital subjects. Lengths of stay at residential treatment were significantly longer than at day hospital, in the sample overall and in disaggregated analyses. This difference was especially marked among non-Whites. The average cost per week was USD 575 per week at day hospital, versus USD 370 per week at the residential programs. However, because of the longer stays in residential, per-episode costs were significantly higher in the sample overall and among non-Whites (and marginally higher for men). These cost results must be considered in light of the null findings comparing outcomes between subjects randomized to residential versus day hospital programs. The longer stays in the sample overall and for non-White clients at residential programs came at higher costs but did not lead to better rates of abstinence. The short stays in day hospital among non-Whites call into question the attractiveness of day hospital for minority clients. Outcomes and costs

Reactivity of Dual-Use Decontaminants with Chemical Warfare Agents

Science.gov (United States)

2016-07-01

REACTIVITY OF DUAL-USE DECONTAMINANTS WITH CHEMICAL WARFARE AGENTS ECBC-TR-1384... Decontaminants with Chemical Warfare Agents 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Willis, Matthew P...extraction) of chemical warfare agents from materials. 15. SUBJECT TERMS GD HD Decontamination Hazard mitigation VX Chemical warfare agent Liquid-phase

Program VODAM for treatment of mineral physico-chemical data, with a special application to the uranium case; Programa VODAM para tratamiento de datos de fisico-quimica mineral. Ejemplo de aplicacion al caso del uranio

Energy Technology Data Exchange (ETDEWEB)

Santoma Juncadella, L

1972-07-01

The VODAM program is written in FORTRAN IV language and makes a physico-chemical analysis of waters, for an element or a number of them, under investigation. A thermodynamical data files is incorporated, and is useful for a low temperature range. It is the basic nucleus for a series of programs of physico-chemical interpretation of hydrogeochemical data and automatic construction of equilibrium diagrams. (Author) 13 refs.

Chemometrics review for chemical sensor development, task 7 report

Energy Technology Data Exchange (ETDEWEB)

NONE

1994-05-01

This report, the seventh in a series on the evaluation of several chemical sensors for use in the U.S. Department of Energy`s (DOE`s) site characterization and monitoring programs, concentrates on the potential use of chemometrics techniques in analysis of sensor data. Chemometrics is the chemical discipline that uses mathematical, statistical, and other methods that employ formal logic to: design or select optimal measurement procedures and experiments and provide maximum relevant chemical information by analyzing chemical data. The report emphasizes the latter aspect. In a formal sense, two distinct phases are in chemometrics applications to analytical chemistry problems: (1) the exploratory data analysis phase and (2) the calibration and prediction phase. For use in real-world problems, it is wise to add a third aspect - the independent validation and verification phase. In practical applications, such as the ERWM work, and in order of decreasing difficulties, the most difficult tasks in chemometrics are: establishing the necessary infrastructure (to manage sampling records, data handling, and data storage and related aspects), exploring data analysis, and solving calibration problems, especially for nonlinear models. Chemometrics techniques are different for what are called zeroth-, first-, and second-order systems, and the details depend on the form of the assumed functional relationship between the measured response and the concentrations of components in mixtures. In general, linear relationships can be handled relatively easily, but nonlinear relationships can be difficult.

Progress report on SYVAC chemical speciation modelling studies during 1983/4

International Nuclear Information System (INIS)

Cross, J.; Smith, G.L.; Williams, D.R.

1984-01-01

This report summarises progress made on the SYVAC (System Variability Analysis program) chemical speciation project during 1983-4. Chemical speciation is defined and its importance in the SYVAC approach to Radioactive Waste Management is discussed. Computer modelling of chemical equilibria is described and the two programs presently operational at UWIST - SOLMNQ and MINEQL - are compared and discussed in detail. In view of the shortcomings of the databases supplied with these programs, a new database of equilibrium constants has been compiled containing 483 aqueous species and 329 solid phases, including data for the radionuclides uranium, plutonium, americium, neptunium and thorium. The collaborative work with AERE, Harwell, is reported. A leaching experiment carried out at Harwell has been modelled using the chemical speciation programs. The results for uranium, plutonium, americium and neptunium, are presented. However, the experimental data provided by AERE is insufficient for accurate simulations. Chemical speciation studies relating to specific sites require accurate characterisation of the groundwater, i.e. chemical composition, Eh and pH. In the absence of such information, preliminary studies have been made using an average granite groundwater. The results of these studies are presented and include solubility and speciation plots for uranium, plutonium, thorium and neptunium. The future aims of the project are discussed. (author)

Materials and Chemical Sciences Division annual report, 1987

International Nuclear Information System (INIS)

1988-07-01

Research programs from Lawrence Berkeley Laboratory in materials science, chemical science, nuclear science, fossil energy, energy storage, health and environmental sciences, program development funds, and work for others is briefly described

High-throughput screening of chemical effects on ...

Science.gov (United States)

Disruption of steroidogenesis by environmental chemicals can result in altered hormone levels causing adverse reproductive and developmental effects. A high-throughput assay using H295R human adrenocortical carcinoma cells was used to evaluate the effect of 2,060 chemical samples on steroidogenesis via HPLC-MS/MS quantification of 10 steroid hormones, including progestagens, glucocorticoids, androgens, and estrogens. The study employed a three stage screening strategy. The first stage established the maximum tolerated concentration (MTC; >70% viability) per sample. The second stage quantified changes in hormone levels at the MTC while the third stage performed concentration-response (CR) on a subset of samples. At all stages, cells were pre-stimulated with 10 µM forskolin for 48 h to induce steroidogenesis followed by chemical treatment for 48 h. Of the 2,060 chemical samples evaluated, 524 samples were selected for six-point CR screening, based in part on significantly altering at least 4 hormones at the MTC. CR screening identified 232 chemical samples with concentration-dependent effects on 17β-estradiol and/or testosterone, with 411 chemical samples showing an effect on at least one hormone across the steroidogenesis pathway. Clustering of the concentration-dependent chemical-mediated steroid hormone effects grouped chemical samples into five distinct profiles generally representing putative mechanisms of action, including CYP17A1 and HSD3B inhibition. A d

Review and evaluation of online tobacco dependence treatment training programs for health care practitioners.

Science.gov (United States)

Selby, Peter; Goncharenko, Karina; Barker, Megan; Fahim, Myra; Timothy, Valerie; Dragonetti, Rosa; Kemper, Katherine; Herie, Marilyn; Hays, J Taylor

2015-04-17

Training health care professionals is associated with increased capacity to deliver evidence-based smoking cessation interventions and increased quit rates among their patients. Online training programs hold promise to provide training but questions remain regarding the quality and usability of available programs. The aim was to assess the quality of English-language online courses in tobacco dependence treatment using a validated instrument. An environmental scan was conducted using the Google search engine to identify available online tobacco dependence treatment courses. The identified courses were then evaluated using the Peer Review Rubric for Online Learning, which was selected based on its ability to evaluate instructional design. It also has clear and concise criteria descriptions to ensure uniformity of evaluations by trained experts. A total of 39 courses were identified, of which 24 unique courses were assessed based on their accessibility and functionality during the period of evaluation. Overall, the course ratings indicated that 17 of 24 courses evaluated failed to meet minimal quality standards and none of the courses evaluated could be ranked as superior. However, many excelled in providing effective navigation, course rationale, and content. Many were weak in the use of instructional design elements, such as teaching effectiveness, learning strategies, instructor's role, and assessment and evaluation. Evaluation results and suggestions for improvement were shared with course administrators. Based on the courses evaluated in this review, course developers are encouraged to employ best practices in instructional design, such as cohesiveness of material, linearity of design, practice exercises, problem solving, and ongoing evaluation to improve existing courses and in the design of new online learning opportunities.

Model tool to describe chemical structures in XML format utilizing structural fragments and chemical ontology.

Science.gov (United States)

Sankar, Punnaivanam; Alain, Krief; Aghila, Gnanasekaran

2010-05-24

We have developed a model structure-editing tool, ChemEd, programmed in JAVA, which allows drawing chemical structures on a graphical user interface (GUI) by selecting appropriate structural fragments defined in a fragment library. The terms representing the structural fragments are organized in fragment ontology to provide a conceptual support. ChemEd describes the chemical structure in an XML document (ChemFul) with rich semantics explicitly encoding the details of the chemical bonding, the hybridization status, and the electron environment around each atom. The document can be further processed through suitable algorithms and with the support of external chemical ontologies to generate understandable reports about the functional groups present in the structure and their specific environment.

Heat-Initiated Chemical Functionalization of Graphene

OpenAIRE

Gao, Guodong; Liu, Dandan; Tang, Shangcheng; Huang, Can; He, Mengci; Guo, Yu; Sun, Xiudong; Gao, Bo

2016-01-01

A heat-initiated chemical reaction was developed to functionalize CVD-grown graphene at wafer scale and the reaction was universally extended to carbon nanotubes, and other precursors that could be thermally converted to active radicals. The chemical reaction can occur in absence of oxygen and water vapor when the temperature is above the decomposition temperature of the reactants. The chemical reaction was also found to be substrate-dependent due to surface doping and inhomogeneity. A large-...

Chemical Sciences Division: Annual report 1992

International Nuclear Information System (INIS)

1993-10-01

The Chemical Sciences Division (CSD) is one of twelve research Divisions of the Lawrence Berkeley Laboratory, a Department of Energy National Laboratory. The CSD is composed of individual groups and research programs that are organized into five scientific areas: Chemical Physics, Inorganic/Organometallic Chemistry, Actinide Chemistry, Atomic Physics, and Physical Chemistry. This report describes progress by the CSD for 1992. Also included are remarks by the Division Director, a description of work for others (United States Office of Naval Research), and appendices of the Division personnel and an index of investigators. Research reports are grouped as Fundamental Interactions (Photochemical and Radiation Sciences, Chemical Physics, Atomic Physics) or Processes and Techniques (Chemical Energy, Heavy-Element Chemistry, and Chemical Engineering Sciences)

Seventeenth symposium on biotechnology for fuels and chemicals. Program and abstracts

Energy Technology Data Exchange (ETDEWEB)

NONE

1995-05-01

This volume contains the abstracts of oral and poster presentations made at the Seventeenth Symposium on Biotechnology for Fuels and Chemicals. Session titles include Thermal, Chemical, and Biological Processing; Applied Biological Research; Bioprocessing Research; Special Topics Discussion Groups; Process Economics and Commercialization; and Environmental Biotechnology.

Materials and Chemical Sciences Division annual report, 1987

Energy Technology Data Exchange (ETDEWEB)

1988-07-01

Research programs from Lawrence Berkeley Laboratory in materials science, chemical science, nuclear science, fossil energy, energy storage, health and environmental sciences, program development funds, and work for others is briefly described. (CBS)

Safety management and risk assessment in chemical laboratories.

Science.gov (United States)

Marendaz, Jean-Luc; Friedrich, Kirstin; Meyer, Thierry

2011-01-01

The present paper highlights a new safety management program, MICE (Management, Information, Control and Emergency), which has been specifically adapted for the academic environment. The process starts with an exhaustive hazard inventory supported by a platform assembling specific hazards encountered in laboratories and their subsequent classification. A proof of concept is given by a series of implementations in the domain of chemistry targeting workplace health protection. The methodology is expressed through three examples to illustrate how the MICE program can be used to address safety concerns regarding chemicals, strong magnetic fields and nanoparticles in research laboratories. A comprehensive chemical management program is also depicted.

The Effect of Modified "Aggression Replacement Training" Program on Self-efficacy of Adolescents with Insulin-dependent Diabetes

Directory of Open Access Journals (Sweden)

Seyed Reza Mazlom

2015-06-01

Full Text Available Background: Self-efficacy is a crucial factor in controlling adolescents with insulin-dependent diabetes mellitus (IDDM. Subsequently the negative behavioral reactions such as aggression adversely affect on self-efficacy. Therefore, interventions are essential to reduce the aggression and to improve the self- efficacy in these patients. Aim: To determine the efficacy of the modified "aggression replacement training" program on self-efficacy of adolescents with insulin-dependent diabetes. Methods: In this clinical trial, 70 adult subjects with IDDM who were referred to Parsian Diabetes clinic of Mashhad in 2014 were divided into two groups of intervention and control. The intervention program, including three aspects including: anger control training, social skills training and moral reasoning training was performed in five sessions, each 1.5-2 hours. A five-day interval was between the sessions and each group consisted of 8-10 individuals. The self-management standard questionnaire of “insulin-dependent diabetes management self-efficacy scale (IDMSE” was filled before the intervention and two months afterwards. Data were analyzed using SPSS version 11.5 with paired and Independent t-tests. Results: In this study, 38.5 and 61.5 percent of the subjects were boys and girls, respectively with total mean age of 15.9±2. The self-efficacy of the subjects before the intervention was not significantly different within the groups (p=0/57. Nevertheless in post-intervention assessment, the self-efficacy of the Intervention group significantly increased (49.0±11.1 compared to the control group (33.7±5.5 (p

Summaries of FY 1980 research in the chemical sciences

International Nuclear Information System (INIS)

1980-09-01

Brief summaries are given of research programs being pursued by DOE laboratories and offsite facilities in the fields of photochemical and radiation sciences, chemical physics, atomic physics, chemical energy, separations, analysis, and chemical engineering sciences. No actual data is given. Indexes of topics, offsite institutions, and investigators are included

Temperature-dependent chemical changes of metallic fuel

Energy Technology Data Exchange (ETDEWEB)

Youn, Young Sang; Lee, Jeong Mook; KimJong Hwan; Song, Hoon; Kim, Jong Yun [KAERI, Daejeon (Korea, Republic of)

2016-05-15

We observed the temperature-dependent variations of UZr alloy using surface analysis techniques such as X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, X-ray diffraction (XRD), and scanning electron microscope (SEM) equipped with energy-dispersive Xray spectroscope (EDS). In this work, we exhibited the results of XPS, Raman, XRD, and SEM-EDS for U-10wt%Zr alloy at room temperature, 610 and 1130 .deg. C. In SEM-EDS data, we observed that uranium and zirconium elements uniformly exist. After the annealing of U-10Zr sample at 1130 .deg. C, the formation of zirconium carbide is verified through Raman spectroscopy and XRD results. Additionally, the change of valence state for uranium element is also confirmed by XPS analysis.

Survey of awareness about hazardous chemicals of residents living near chemical plants in South Korea.

Science.gov (United States)

Han, Don-Hee; Park, Min Soo

2018-02-10

With economic growth, the use of chemicals has continually increased, resulting in an increase of chemical accidents. Chemical accidents pose a life threat and can lead to many health problems among the residents living in close proximity to chemical plants. This study aimed to investigate the awareness of the residents living near chemical plants about hazardous chemicals, as well as to survey the awareness of workers who do not directly handle chemicals at chemical plants (WNHCs). To this end, a questionnaire survey was conducted among a total of 600 residents and 160 WNHCs. The questionnaire was composed of three items: awareness of chemical risk, awareness of countermeasures in chemical accidents, and imperious necessity of PPE (personal protective equipment). Statistical analysis of the data was performed with the Statistical Package for Social Sciences (SPSS) version 18.0. The results show that the government needs to complement the notification system of chemical risk for residents who live close to chemical plants. The highest priority of PPE which residents want to prepare for chemical accidents was respiratory protective equipment (RPE). They responded that, if necessary to purchase PPE, they could bear a portion of the expenses (up to US $30). This study provides basic data for the development of programs and policies on chemical safety relevant for the residents living in close proximity to chemical plants in South Korea.

Program Fullerene

DEFF Research Database (Denmark)

Wirz, Lukas; Peter, Schwerdtfeger,; Avery, James Emil

2013-01-01

Fullerene (Version 4.4), is a general purpose open-source program that can generate any fullerene isomer, perform topological and graph theoretical analysis, as well as calculate a number of physical and chemical properties. The program creates symmetric planar drawings of the fullerene graph, an......-Fowler, and Brinkmann-Fowler vertex insertions. The program is written in standard Fortran and C++, and can easily be installed on a Linux or UNIX environment....

Elimination kinetic model for organic chemicals in earthworms.

NARCIS (Netherlands)

Dimitrova, N.; Dimitrov, S.; Georgieva, D.; van Gestel, C.A.M.; Hankard, P.; Spurgeon, D.J.; Li, H.; Mekenyan, O.

2010-01-01

Mechanistic understanding of bioaccumulation in different organisms and environments should take into account the influence of organism and chemical depending factors on the uptake and elimination kinetics of chemicals. Lipophilicity, metabolism, sorption (bioavailability) and biodegradation of

Whole system chemical geothermometry

International Nuclear Information System (INIS)

Pang Zhonghe

1999-01-01

Chemical and isotopic geothermometers are equations or models based on temperature dependent chemical reactions or isotope equilibrium fractionation reactions from which equilibrium temperatures of these reactions can be calculated. The major drawback of all the conventional geothermometry methods lies in their incapability on making a judgement on the equilibrium status of the studied systems. This review will focus on two of recent approaches in this field. Zhangzhou Geothermal Field in SE China will be used as an example to demonstrate the applications

Strategies in electro-chemical machining of tungsten for divertor application

International Nuclear Information System (INIS)

Krauss, W.; Holstein, N.; Konys, J.

2007-01-01

For future application in a fusion power system a modular structured He cooled divertor concept is investigated under the framework of EFDA which is based on the use of pure W or W alloys for the thermally highly loaded parts. Due to the underlying physico-chemical principles electro-chemical machining (ECM) is the only shaping process which will not introduce microstructural defects, e.g. microcracks into work pieces as known by example from electro-discharge machining (EDM). However, ECM processes have no industrial application in W machining up to yet due to passivation effects using standard electrolytes known from steel working. Therefore, a systematical electrochemical development program was launched, and the electrochemical behavior of W was examined and passivation effects could be eliminated, successfully. The electrochemical shaping processes can be divided into two main categories. The first one is M-ECM, which represents the lithographic route based on structured anode masks, and the other is C-ECM, working with a negatively structured cathode as tool which is copied by electro-chemical dissolution. Both ECM branches are discussed on base of first machined structured parts, showing their process depending advantages and potential enhancements are revealed by applying pulsed currents instead of DC dissolution technique

Computer Programs.

Science.gov (United States)

Anderson, Tiffoni

This module provides information on development and use of a Material Safety Data Sheet (MSDS) software program that seeks to link literacy skills education, safety training, and human-centered design. Section 1 discusses the development of the software program that helps workers understand the MSDSs that accompany the chemicals with which they…

Summaries of FY 1980 research in the chemical sciences

Energy Technology Data Exchange (ETDEWEB)

None

1980-09-01

Brief summaries are given of research programs being pursued by DOE laboratories and offsite facilities in the fields of photochemical and radiation sciences, chemical physics, atomic physics, chemical energy, separations, analysis, and chemical engineering sciences. No actual data is given. Indexes of topics, offsite institutions, and investigators are included. (DLC)

An NAD+-dependent transcriptional program governs self-renewal and radiation resistance in glioblastoma.

Science.gov (United States)

Gujar, Amit D; Le, Son; Mao, Diane D; Dadey, David Y A; Turski, Alice; Sasaki, Yo; Aum, Diane; Luo, Jingqin; Dahiya, Sonika; Yuan, Liya; Rich, Keith M; Milbrandt, Jeffrey; Hallahan, Dennis E; Yano, Hiroko; Tran, David D; Kim, Albert H

2016-12-20

Accumulating evidence suggests cancer cells exhibit a dependency on metabolic pathways regulated by nicotinamide adenine dinucleotide (NAD + ). Nevertheless, how the regulation of this metabolic cofactor interfaces with signal transduction networks remains poorly understood in glioblastoma. Here, we report nicotinamide phosphoribosyltransferase (NAMPT), the rate-limiting step in NAD + synthesis, is highly expressed in glioblastoma tumors and patient-derived glioblastoma stem-like cells (GSCs). High NAMPT expression in tumors correlates with decreased patient survival. Pharmacological and genetic inhibition of NAMPT decreased NAD + levels and GSC self-renewal capacity, and NAMPT knockdown inhibited the in vivo tumorigenicity of GSCs. Regulatory network analysis of RNA sequencing data using GSCs treated with NAMPT inhibitor identified transcription factor E2F2 as the center of a transcriptional hub in the NAD + -dependent network. Accordingly, we demonstrate E2F2 is required for GSC self-renewal. Downstream, E2F2 drives the transcription of members of the inhibitor of differentiation (ID) helix-loop-helix gene family. Finally, we find NAMPT mediates GSC radiation resistance. The identification of a NAMPT-E2F2-ID axis establishes a link between NAD + metabolism and a self-renewal transcriptional program in glioblastoma, with therapeutic implications for this formidable cancer.

Spin-locking vs. chemical exchange saturation transfer MRI for investigating chemical exchange process between water and labile metabolite protons

Science.gov (United States)

Jin, Tao; Autio, Joonas; Obata, Takayuki; Kim, Seong-Gi

2010-01-01

Chemical exchange saturation transfer (CEST) and spin-locking (SL) experiments were both able to probe the exchange process between protons of non-equivalent chemical environments. To compare the characteristics of the CEST and SL approaches in the study of chemical exchange effects, we performed CEST and SL experiments at varied pH and concentrated metabolites with exchangeable amide, amine, and hydroxyl protons at 9.4 T. Our results show that: i) On-resonance SL is most sensitive to chemical exchanges in the intermediate exchange regime and is able to detect hydroxyl and amine protons on a millimolar concentration scale. Off-resonance SL and CEST approaches are sensitive to slow-exchanging protons when an optimal SL or saturation pulse power matches the exchanging rate, respectively. ii) Offset frequency-dependent SL and CEST spectra are very similar, and can be explained well with an SL model recently developed by Trott and Palmer. iii) The exchange rate and population of metabolite protons can be determined from offset-dependent SL or CEST spectra or from on-resonance SL relaxation dispersion measurements. iv) The asymmetry of the magnetization transfer ratio (MTRasym) is highly dependent on the choice of saturation pulse power. In the intermediate exchange regime, MTRasym becomes complicated and should be interpreted with care. PMID:21500270

The electro-chemical tests and the programmable autonomous potentiometer; Las pruebas electroquimicas y el potenciostato autonomo programable

Energy Technology Data Exchange (ETDEWEB)

Garcia Ochoa, Esteban Miguel; Salazar Cruz, Sergio R.; Aguilar Soto, Armando; Ley Koo, Marcos [Instituto de Investigaciones Electricas, Cuernavaca (Mexico)

1997-12-31

The development of a programmable autonomous potentiostat is described as an instrumentation means for voltage and current measurement, considering that one of the main problems to solve is the metallic components corrosion. Also the electro-chemical tests that can be performed with this instrument are described, as well as some possible application [Espanol] Se describe el desarrollo de un potenciostato autonomo programable como medio de instrumentacion para medir voltajes y corrientes, tomando en cuenta que uno de los principales problemas por resolver es la corrosion de sus componentes metalicos. Se describen ademas las pruebas eletcroquimicas que pueden realizarse con este instrumento, asi como alguna posible aplicacion

The electro-chemical tests and the programmable autonomous potentiometer; Las pruebas electroquimicas y el potenciostato autonomo programable

Energy Technology Data Exchange (ETDEWEB)

Garcia Ochoa, Esteban Miguel; Salazar Cruz, Sergio R; Aguilar Soto, Armando; Ley Koo, Marcos [Instituto de Investigaciones Electricas, Cuernavaca (Mexico)

1998-12-31

The development of a programmable autonomous potentiostat is described as an instrumentation means for voltage and current measurement, considering that one of the main problems to solve is the metallic components corrosion. Also the electro-chemical tests that can be performed with this instrument are described, as well as some possible application [Espanol] Se describe el desarrollo de un potenciostato autonomo programable como medio de instrumentacion para medir voltajes y corrientes, tomando en cuenta que uno de los principales problemas por resolver es la corrosion de sus componentes metalicos. Se describen ademas las pruebas eletcroquimicas que pueden realizarse con este instrumento, asi como alguna posible aplicacion

Innovations in Undergraduate Chemical Biology Education.

Science.gov (United States)

Van Dyke, Aaron R; Gatazka, Daniel H; Hanania, Mariah M

2018-01-19

Chemical biology derives intellectual vitality from its scientific interface: applying chemical strategies and perspectives to biological questions. There is a growing need for chemical biologists to synergistically integrate their research programs with their educational activities to become holistic teacher-scholars. This review examines how course-based undergraduate research experiences (CUREs) are an innovative method to achieve this integration. Because CUREs are course-based, the review first offers strategies for creating a student-centered learning environment, which can improve students' outcomes. Exemplars of CUREs in chemical biology are then presented and organized to illustrate the five defining characteristics of CUREs: significance, scientific practices, discovery, collaboration, and iteration. Finally, strategies to overcome common barriers in CUREs are considered as well as future innovations in chemical biology education.

Physical-chemical property based sequence motifs and methods regarding same

Science.gov (United States)

Braun, Werner [Friendswood, TX; Mathura, Venkatarajan S [Sarasota, FL; Schein, Catherine H [Friendswood, TX

2008-09-09

A data analysis system, program, and/or method, e.g., a data mining/data exploration method, using physical-chemical property motifs. For example, a sequence database may be searched for identifying segments thereof having physical-chemical properties similar to the physical-chemical property motifs.

Applied chemical engineering thermodynamics

CERN Document Server

Tassios, Dimitrios P

1993-01-01

Applied Chemical Engineering Thermodynamics provides the undergraduate and graduate student of chemical engineering with the basic knowledge, the methodology and the references he needs to apply it in industrial practice. Thus, in addition to the classical topics of the laws of thermodynamics,pure component and mixture thermodynamic properties as well as phase and chemical equilibria the reader will find: - history of thermodynamics - energy conservation - internmolecular forces and molecular thermodynamics - cubic equations of state - statistical mechanics. A great number of calculated problems with solutions and an appendix with numerous tables of numbers of practical importance are extremely helpful for applied calculations. The computer programs on the included disk help the student to become familiar with the typical methods used in industry for volumetric and vapor-liquid equilibria calculations.

Recommended inorganic chemicals for calibration

International Nuclear Information System (INIS)

Moody, J.R.; Greenberg, R.R.; Pratt, K.W.; Rains, T.C.

1988-01-01

All analytical techniques depend on the use of calibration chemicals to relate analyte concentration to an instrumental parameter. A fundamental component in the preparation of calibration solutions is the weighing of a pure chemical or metal before preparing a solution standard. The analyst must be assured that the purity, stoichiometry, and assay of the chemical are known. These terms have different meanings, and each has an important influence. This report is intended to assist the analyst in the selection and use of chemical standards for instrumental calibration. Purity, stoichiometry, and preparation of solutions for different purposes are discussed, and a critical evaluation of the best materials available for each element is presented for use in preparing solutions or calibration standards. Information on the chemical form, source, purity, drying, and appropriate precautions is given. In some cases, multiple sources or chemical forms are available. Certain radioactive elements, the transuranic elements, and the noble gases are not considered

Random coil chemical shift for intrinsically disordered proteins

DEFF Research Database (Denmark)

Kjærgaard, Magnus; Brander, Søren; Poulsen, Flemming Martin

2011-01-01

. Temperature has a non-negligible effect on the (13)C random coil chemical shifts, so temperature coefficients are reported for the random coil chemical shifts to allow extrapolation to other temperatures. The pH dependence of the histidine random coil chemical shifts is investigated in a titration series......, which allows the accurate random coil chemical shifts to be obtained at any pH. By correcting the random coil chemical shifts for the effects of temperature and pH, systematic biases of the secondary chemical shifts are minimized, which will improve the reliability of detection of transient secondary...

Microprocessors in automatic chemical analysis

International Nuclear Information System (INIS)

Goujon de Beauvivier, M.; Perez, J.-J.

1979-01-01

Application of microprocessors to programming and computing of solutions chemical analysis by a sequential technique is examined. Safety, performances reliability are compared to other methods. An example is given on uranium titration by spectrophotometry [fr

FastChem: A computer program for efficient complex chemical equilibrium calculations in the neutral/ionized gas phase with applications to stellar and planetary atmospheres

Science.gov (United States)

Stock, Joachim W.; Kitzmann, Daniel; Patzer, A. Beate C.; Sedlmayr, Erwin

2018-06-01

For the calculation of complex neutral/ionized gas phase chemical equilibria, we present a semi-analytical versatile and efficient computer program, called FastChem. The applied method is based on the solution of a system of coupled nonlinear (and linear) algebraic equations, namely the law of mass action and the element conservation equations including charge balance, in many variables. Specifically, the system of equations is decomposed into a set of coupled nonlinear equations in one variable each, which are solved analytically whenever feasible to reduce computation time. Notably, the electron density is determined by using the method of Nelder and Mead at low temperatures. The program is written in object-oriented C++ which makes it easy to couple the code with other programs, although a stand-alone version is provided. FastChem can be used in parallel or sequentially and is available under the GNU General Public License version 3 at https://github.com/exoclime/FastChem together with several sample applications. The code has been successfully validated against previous studies and its convergence behavior has been tested even for extreme physical parameter ranges down to 100 K and up to 1000 bar. FastChem converges stable and robust in even most demanding chemical situations, which posed sometimes extreme challenges for previous algorithms.

Summaries of FY 1982 research in the chemical sciences

Energy Technology Data Exchange (ETDEWEB)

None

1982-09-01

The purpose of this booklet is to help those interested in research supported by the Department of Energy's Division of Chemical Sciences, which is one of six Divisions of the Office of Basic Energy Sciences in the Office of Energy Research. These summaries are intended to provide a rapid means for becoming acquainted with the Chemical Sciences program to members of the scientific and technological public and interested persons in the Legislative and Executive Branches of the Government. Areas of research supported by the Division are to be seen in the section headings, the index and the summaries themselves. Energy technologies which may be advanced by use of the basic knowledge discovered in this program can be seen in the index and again (by reference) in the summaries. The table of contents lists the following: photochemical and radiation sciences; chemical physics; atomic physics; chemical energy; separation and analysis; chemical engineering sciences; offsite contracts; equipment funds; special facilities; topical index; institutional index for offsite contracts; investigator index.

Summaries of FY 1982 research in the chemical sciences

International Nuclear Information System (INIS)

1982-09-01

The purpose of this booklet is to help those interested in research supported by the Department of Energy's Division of Chemical Sciences, which is one of six Divisions of the Office of Basic Energy Sciences in the Office of Energy Research. These summaries are intended to provide a rapid means for becoming acquainted with the Chemical Sciences program to members of the scientific and technological public and interested persons in the Legislative and Executive Branches of the Government. Areas of research supported by the Division are to be seen in the section headings, the index and the summaries themselves. Energy technologies which may be advanced by use of the basic knowledge discovered in this program can be seen in the index and again (by reference) in the summaries. The table of contents lists the following: photochemical and radiation sciences; chemical physics; atomic physics; chemical energy; separation and analysis; chemical engineering sciences; offsite contracts; equipment funds; special facilities; topical index; institutional index for offsite contracts; investigator index

Spectral fitting for signal assignment and structural analysis of uniformly {sup 13}C-labeled solid proteins by simulated annealing based on chemical shifts and spin dynamics

Energy Technology Data Exchange (ETDEWEB)

Matsuki, Yoh; Akutsu, Hideo; Fujiwara, Toshimichi [Osaka University, Institute for Protein Research (Japan)], E-mail: tfjwr@protein.osaka-u.ac.jp

2007-08-15

We describe an approach for the signal assignment and structural analysis with a suite of two-dimensional {sup 13}C-{sup 13}C magic-angle-spinning solid-state NMR spectra of uniformly {sup 13}C-labeled peptides and proteins. We directly fit the calculated spectra to experimental ones by simulated annealing in restrained molecular dynamics program CNS as a function of atomic coordinates. The spectra are calculated from the conformation dependent chemical shift obtained with SHIFTX and the cross-peak intensities computed for recoupled dipolar interactions. This method was applied to a membrane-bound 14-residue peptide, mastoparan-X. The obtained C', C{sup {alpha}} and C{sup {beta}} chemical shifts agreed with those reported previously at the precisions of 0.2, 0.7 and 0.4 ppm, respectively. This spectral fitting program also provides backbone dihedral angles with a precision of about 50 deg. from the spectra even with resonance overlaps. The restraints on the angles were improved by applying protein database program TALOS to the obtained chemical shifts. The peptide structure provided by these restraints was consistent with the reported structure at the backbone RMSD of about 1 A.

DHS Office of Health Affairs Chemical Defense Program Analyzes Subway Safety Against Chemical Terrorist Threats

OpenAIRE

Center for Homeland Defense and Security

2012-01-01

Center for Homeland Defense and Security, OUT OF THE CLASSROOM In an article for the journal Domestic Preparedness, Joselito Ignacio examines how to protect subway riders from chemical attacks. Ignacio graduated from the Center for Homeland Defense and Security in...

Endocrine Disruptor Screening Program (EDSP) Universe of Chemicals and General Validation Principles

Science.gov (United States)

This document was developed by the EPA to provide guidance to staff and managers regarding the EDSP universe of chemicals and general validation principles for consideration of computational toxicology tools for chemical prioritization.

Practical Reflection and Metaprogramming for Dependent Types

DEFF Research Database (Denmark)

Christiansen, David Raymond

to program in these embedded languages. Interpreters and compilers must always take these invariants into account at each stage, and authors of embedded languages must work hard to relieve users of the burden of proving these properties. Idris is a dependently typed functional programming language whose......Embedded domain-specific languages are special-purpose programming languages that are implemented within existing generalpurpose programming languages. Dependent type systems allow strong invariants to be encoded in representations of domain-specific languages, but it can also make it difficult...... semantics are given by elaboration to a core dependent type theory through a tactic language. This dissertation introduces elaborator reflection, in which the core operators of the elaborator are realized as a type of computations that are executed during the elaboration process of Idris itself, along...

Alloy composition dependence of formation of porous Ni prepared by rapid solidification and chemical dealloying

Energy Technology Data Exchange (ETDEWEB)

Qi Zhen [Key Laboratory of Liquid Structure and Heredity of Materials, Shandong University, Jingshi Road 73, Jinan 250061 (China); Zhang Zhonghua [Key Laboratory of Liquid Structure and Heredity of Materials, Shandong University, Jingshi Road 73, Jinan 250061 (China)], E-mail: zh_zhang@sdu.edu.cn; Jia Haoling [Key Laboratory of Liquid Structure and Heredity of Materials, Shandong University, Jingshi Road 73, Jinan 250061 (China); Qu Yingjie [Shandong Labor Occupational Technology College, Jingshi Road 388, Jinan 250022 (China); Liu Guodong; Bian Xiufang [Key Laboratory of Liquid Structure and Heredity of Materials, Shandong University, Jingshi Road 73, Jinan 250061 (China)

2009-03-20

In this paper, the effect of alloy composition on the formation of porous Ni catalysts prepared by chemical dealloying of rapidly solidified Al-Ni alloys has been investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM) with energy dispersive X-ray (EDX) analysis and N{sub 2} adsorption experiments. The experimental results show that rapid solidification and alloy composition have a significant effect on the phase constituent and microstructure of Al-Ni alloys. The melt spun Al-20 at.% Ni alloy consists of {alpha}-Al, NiAl{sub 3} and Ni{sub 2}Al{sub 3}, while the melt spun Al-25 and 31.5 at.% Ni alloys comprise NiAl{sub 3} and Ni{sub 2}Al{sub 3}. Moreover, the formation and microstructure of the porous Ni catalysts are dependent upon the composition of the melt spun Al-Ni alloys. The morphology and size of Ni particles in the Ni catalysts inherit from those of grains in the melt spun Al-Ni alloys. Rapid solidification can extend the alloy composition of Al-Ni alloys suitable for preparation of the Ni catalysts, and obviously accelerate the dealloying process of the Al-Ni alloys.

Delayed self-regulation and time-dependent chemical drive leads to novel states in epigenetic landscapes

Science.gov (United States)

Mitra, Mithun K.; Taylor, Paul R.; Hutchison, Chris J.; McLeish, T. C. B.; Chakrabarti, Buddhapriya

2014-01-01

The epigenetic pathway of a cell as it differentiates from a stem cell state to a mature lineage-committed one has been historically understood in terms of Waddington's landscape, consisting of hills and valleys. The smooth top and valley-strewn bottom of the hill represent their undifferentiated and differentiated states, respectively. Although mathematical ideas rooted in nonlinear dynamics and bifurcation theory have been used to quantify this picture, the importance of time delays arising from multistep chemical reactions or cellular shape transformations have been ignored so far. We argue that this feature is crucial in understanding cell differentiation and explore the role of time delay in a model of a single-gene regulatory circuit. We show that the interplay of time-dependent drive and delay introduces a new regime where the system shows sustained oscillations between the two admissible steady states. We interpret these results in the light of recent perplexing experiments on inducing the pluripotent state in mouse somatic cells. We also comment on how such an oscillatory state can provide a framework for understanding more general feedback circuits in cell development. PMID:25165605

The exposure data landscape for manufactured chemicals.

Science.gov (United States)

Egeghy, Peter P; Judson, Richard; Gangwal, Sumit; Mosher, Shad; Smith, Doris; Vail, James; Cohen Hubal, Elaine A

2012-01-01

The U.S. Environmental Protection Agency is developing chemical screening and prioritization programs to evaluate environmental chemicals for potential risk to human health in a rapid and efficient manner. As part of these efforts, it is important to catalog available information on chemical toxicity and exposure from widely dispersed sources. The main objective of this analysis is to define important aspects of the exposure space and to catalog the available exposure information for chemicals being considered for analysis as part of the U.S. EPA ToxCast™ screening and prioritization program. Publicly available exposure data have been extracted into ACToR (Aggregated Computational Toxicology Resource), which combines information for hundreds of thousands of chemicals from >600 public sources. We use data from ACToR to assess the exposure data landscape for environmental chemicals. Of the roughly 100,000 chemicals that have at least limited toxicity information available, less than one-fifth also have exposure information - and for most of these the information is of limited utility (e.g., production volume). Readily accessible data on concentrations in exposure-related media are only available for a much smaller fraction. Among these, the largest number of chemicals is measured in water with over 1150 unique compounds, followed by 788 substances measured in soil, and 670 in air. These small numbers clearly reflect a focus of resources on those substances previously identified as possibly posing a hazard to human health. Exposure to a much broader number of chemicals will need to be measured in order to fully realize the envisioned goal of using exposure information to guide toxicity testing. Published by Elsevier B.V.

pH Dependent Studies of Chemical Bath Deposition Grown ZnO-SiO{sub 2} Core-Shell Thin Films

Energy Technology Data Exchange (ETDEWEB)

Seth, Rajni; Panwar, Sanjay [Maharishi Markandeshwar University, Ambala (India); Kumar, Sunil; Kang, T. W.; Jeon, H. C. [Dongguk University, Seoul (Korea, Republic of)

2017-01-15

ZnO-SiO{sub 2} core-shell thin films were synthesized using chemical-bath deposition at different pH. Optical studies were done to optimize the thin films to find suitable parameters for solar cell buffer layers. These studies were done by measuring the transmission at 500 nm, which is the peak of the solar spectrum. All the parameters were seen to be highly pH dependent. The transmittance for a sample synthesized with a pH of 10.8 reached 85%. The transmittance was found not to depend on the bandgap values, but it was found possibly to depend on the fewer defect states created at a particular pH, as shown by Urbach energy and scanning electron microscopy (SEM) surface structure. An appreciable transmittance was observed in the blue region of the spectrum which had been missing until now in commercial CdS-based buffer layers. The Fourier-transform infrared and the energy dispersive X-ray spectra confirmed that the films were composed of only ZnO and silica only : no impurities were found. The urbach energy values and the SEM image of sample S3 clearly indicate the creation of fewer of defects, leading to higher crystallintiy and higher transmittance. Therefore, this shortcoming can be resolved by the substituted buffer layer of ZnO:SiO{sub 2} nano-composite thin film, which can enhance the blue response of the photovoltaic cells.

Implementation of Responsible Care in the chemical industry: Evidence from Greece

International Nuclear Information System (INIS)

Evangelinos, K.I.; Nikolaou, I.E.; Karagiannis, A.

2010-01-01

The chemical industry can be held accountable for numerous large-scale accidents which have led to the release of dangerous hazardous materials, pollutants and toxic chemicals into the environment, two well-known examples being the Union Carbide Bhopal disaster and the Three Mile Island tragedy). To ensure environmental protection and the Health and Safety (H and S) of communities, the chemical industry has voluntarily adopted integrated management programs such as the Responsible Care Program. The theoretical body of relevant literature attempts to explain the origin of the Responsible Care Program (RCP) through socio-political and economic theories. At the same time, the empirical research examines the ways in which various factors affect the choice of the chemical industry in their adoption of the RCP. This paper contributes to the debate by examining the challenges and barriers faced by the Greek chemical industry when adopting RCP, the environmental and H and S issues that prevail and finally, the extent of participation of stakeholders in the planning of RCP in the sector.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. Vasant R Choudhary. Articles written in Journal of Chemical Sciences. Volume 115 Issue 4 August 2003 pp 281-286 Physical and Theoretical. Temperature-programmed desorption of water and ammonia on sulphated zirconia catalysts for measuring their strong acidity and ...

A multi-stage stochastic program for supply chain network redesign problem with price-dependent uncertain demands

DEFF Research Database (Denmark)

Fattahi, Mohammad; Govindan, Kannan; Keyvanshokooh, Esmaeil

2018-01-01

In this paper, we address a multi-period supply chain network redesign problem in which customer zones have price-dependent stochastic demand for multiple products. A novel multi-stage stochastic program is proposed to simultaneously make tactical decisions including products' prices and strategic...... redesign decisions. Existing uncertainty in potential demands of customer zones is modeled through a finite set of scenarios, described in the form of a scenario tree. The scenarios are generated using a Latin Hypercube Sampling method and then a forward scenario construction technique is employed...

Standard Review Risk Assessment on Medium-chain and Long-chain Chlorinated paraffin PMN submissions by Dover Chemical

Science.gov (United States)

This assessment was conducted under EPA’s TSCA Section 5 New Chemicals Program. EPA is assessing Medium-chain Chlorinated Paraffin (MCCP) and Long-Chain Chlorinated Paraffin (LCCP) chemicals as part of its New Chemicals Review program.

Materials and Chemical Sciences Division annual report 1989

International Nuclear Information System (INIS)

1990-07-01

This report describes research conducted at Lawrence Berkeley Laboratories, programs are discussed in the following topics: materials sciences; chemical sciences; fossil energy; energy storage systems; health and environmental sciences; exploratory research and development funds; and work for others. A total of fifty eight programs are briefly presented. References, figures, and tables are included where appropriate with each program

Materials and Chemical Sciences Division annual report 1989

Energy Technology Data Exchange (ETDEWEB)

1990-07-01

This report describes research conducted at Lawrence Berkeley Laboratories, programs are discussed in the following topics: materials sciences; chemical sciences; fossil energy; energy storage systems; health and environmental sciences; exploratory research and development funds; and work for others. A total of fifty eight programs are briefly presented. References, figures, and tables are included where appropriate with each program.

Estimates of inter-fuel substitution possibilities in Chinese chemical industry

International Nuclear Information System (INIS)

Lin, Boqiang; Wesseh, Presley K.

2013-01-01

The chemical sector is a key driver of China's remarkable growth record and accounts for about 10% of the country's GDP. This has made the industry energy-intensive and consequently a major contributor to greenhouse gas emissions (GHG) and other pollutants. This study has attempted to investigate the potential for inter-fuel substitution between coal, oil, natural gas and electricity in Chinese chemical sector by employing a translog production and cost function. Ridge regression procedure was adopted to estimate the parameters of the function. Estimation results show that all energy inputs are substitutes. In addition, the study produces evidence that the significant role of coal in the Chinese chemical fuel mix converges over time, albeit slowly. These results suggest that price-based policies, coupled with capital subsidy programs can be adopted to redirect technology use towards cleaner energy sources like electricity and natural gas; hence, retaining the ability to fuel the chemical sector, while also mitigating GHG emissions. Notwithstanding, one must understand that the extent to which substituting electricity for coal will be effective depends on the extent to which coal or oil is used in generating electricity. The findings of this study provide general insights and underscore the importance of Chinese government policies that focus on installed capacity of renewable electricity, energy intensity targets as well as merger of enterprises. - Highlights: • Potential for inter-fuel substitution in Chinese chemical sector is investigated. • Oil, natural gas and electricity are found to be substitutes for coal. • Coal dominance in Chinese chemical fuel mix is found to converge over time. • Price-based policies and capital-subsidies are needed to redirect technology use. • Results support policies concerning renewables, energy-intensity targets and mergers

The chemical monitoring and control during temporary turbine trip or reactor scram of nuclear power plant

International Nuclear Information System (INIS)

Liu Heng

2012-01-01

During normal operation, a malfunction of equipment or improper operation sometimes results in a turbine trip or reactor scram or even cold shutdown. Because present chemical control strategy and programs aimed at the situation of normal operation and planed refueling outage, no integrate emergency program of radiochemical and chemical control had been developed to focus on this urgent and unexpected situation. After many years of practice and experience feedback, chemists have created an emergency collaborative program of radiochemical and chemical control which aims at these unexpected situations such as unplanned unit down power, turbine trip, or reactor scram. The program defines different radiochemical and chemical control measures and steps during different status to monitor primary loop dose rate variation, fuel assembly integrity and water chemical excursion to prevent components from corrosion. (author)

Chemical shift imaging: a review

International Nuclear Information System (INIS)

Brateman, L.

1986-01-01

Chemical shift is the phenomenon that is seen when an isotope possessing a nuclear magnetic dipole moment resonates at a spectrum of resonance frequencies in a given magnetic field. These resonance frequencies, or chemical shifts, depend on the chemical environments of particular nuclei. Mapping the spatial distribution of nuclei associated with a particular chemical shift (e.g., hydrogen nuclei associated with water molecules or with lipid groups) is called chemical shift imaging. Several techniques of proton chemical shift imaging that have been applied in vivo are presented, and their clinical findings are reported and summarized. Acquiring high-resolution spectra for large numbers of volume elements in two or three dimensions may be prohibitive because of time constraints, but other methods of imaging lipid of water distributions (i.e., selective excitation, selective saturation, or variations in conventional magnetic resonance imaging pulse sequences) can provide chemical shift information. These techniques require less time, but they lack spectral information. Since fat deposition seen by chemical shift imaging may not be demonstrated by conventional magnetic resonance imaging, certain applications of chemical shift imaging, such as in the determination of fatty liver disease, have greater diagnostic utility than conventional magnetic resonance imaging. Furthermore, edge artifacts caused by chemical shift effects can be eliminated by certain selective methods of data acquisition employed in chemical shift imaging

Combined chemical shift changes and amino acid specific chemical shift mapping of protein-protein interactions

Energy Technology Data Exchange (ETDEWEB)

Schumann, Frank H.; Riepl, Hubert [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany); Maurer, Till [Boehringer Ingelheim Pharma GmbH and Co. KG, Analytical Sciences Department (Germany); Gronwald, Wolfram [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany); Neidig, Klaus-Peter [Bruker BioSpin GmbH, Software Department (Germany); Kalbitzer, Hans Robert [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany)], E-mail: hans-robert.kalbitzer@biologie.uni-regensburg.de

2007-12-15

Protein-protein interactions are often studied by chemical shift mapping using solution NMR spectroscopy. When heteronuclear data are available the interaction interface is usually predicted by combining the chemical shift changes of different nuclei to a single quantity, the combined chemical shift perturbation {delta}{delta}{sub comb}. In this paper different procedures (published and non-published) to calculate {delta}{delta}{sub comb} are examined that include a variety of different functional forms and weighting factors for each nucleus. The predictive power of all shift mapping methods depends on the magnitude of the overlap of the chemical shift distributions of interacting and non-interacting residues and the cut-off criterion used. In general, the quality of the prediction on the basis of chemical shift changes alone is rather unsatisfactory but the combination of chemical shift changes on the basis of the Hamming or the Euclidian distance can improve the result. The corrected standard deviation to zero of the combined chemical shift changes can provide a reasonable cut-off criterion. As we show combined chemical shifts can also be applied for a more reliable quantitative evaluation of titration data.

Evaluation of Jump into Action: A Program to Reduce the Risk of Non-Insulin Dependent Diabetes Mellitus in School Children on the Texas-Mexico Border.

Science.gov (United States)

Holcomb, J. David; Lira, Juanita; Kingery, Paul M.; Smith, D. W.; Lane, Dorothy; Goodway, Jackie

1998-01-01

Evaluated Jump into Action, a non-insulin dependent diabetes mellitus (NIDDM)-prevention program that encouraged students to eat well and exercise regularly to reduce NIDDM risks. Surveys of predominantly Hispanic fifth graders and their teachers at Texas-Mexico border schools indicated that the program increased NIDDM-prevention knowledge and…

Spin-locking versus chemical exchange saturation transfer MRI for investigating chemical exchange process between water and labile metabolite protons.

Science.gov (United States)

Jin, Tao; Autio, Joonas; Obata, Takayuki; Kim, Seong-Gi

2011-05-01

Chemical exchange saturation transfer (CEST) and spin-locking (SL) experiments were both able to probe the exchange process between protons of nonequivalent chemical environments. To compare the characteristics of the CEST and SL approaches in the study of chemical exchange effects, we performed CEST and SL experiments at varied pH and concentrated metabolite phantoms with exchangeable amide, amine, and hydroxyl protons at 9.4 T. Our results show that: (i) on-resonance SL is most sensitive to chemical exchanges in the intermediate-exchange regime and is able to detect hydroxyl and amine protons on a millimolar concentration scale. Off-resonance SL and CEST approaches are sensitive to slow-exchanging protons when an optimal SL or saturation pulse power matches the exchanging rate, respectively. (ii) Offset frequency-dependent SL and CEST spectra are very similar and can be explained well with an SL model recently developed by Trott and Palmer (J Magn Reson 2002;154:157-160). (iii) The exchange rate and population of metabolite protons can be determined from offset-dependent SL or CEST spectra or from on-resonance SL relaxation dispersion measurements. (iv) The asymmetry of the magnetization transfer ratio (MTR(asym)) is highly dependent on the choice of saturation pulse power. In the intermediate-exchange regime, MTR(asym) becomes complicated and should be interpreted with care. Copyright © 2010 Wiley-Liss, Inc.

Health and environmental effects of complex chemical mixtures: proceedings

Energy Technology Data Exchange (ETDEWEB)

1985-01-01

The Office of Health and Environmental Research (OHER) of the Department of Energy supports a broad long-term research program on human health and environmental effects from potential exposure to energy-related complex chemical mixtures. The program seeks basic mechanistic data on the effects of complex mixtures at the cellular, molecular, and whole animal levels to aid in predicting human health effects and seeks ecological data on biological and physical transformations in the mixtures, concentrations of the mixtures in various compartments of the environment, and potential routes for human exposure to these mixtures (e.g., food chain). On June 17-18, 1985, OHER held its First Annual Technical Meeting on the Complex Chemical Mixtures Program in Chicago, IL. The primary purpose of the meeting was to enable principal investigators to report the research status and accomplishments of ongoing complex chemical mixture studies supported by OHER. To help focus future research directions round table discussions were conducted.

XXI symposium Modern chemical physics. Tuapse 2009. Summaries of reports

International Nuclear Information System (INIS)

2009-01-01

The materials of the XXI symposium Modern chemical physics, Tuapse 2009 (25 September - 6 October, 2009) are presented. Scientific program includes lectures, presentations and poster sessions on photochemistry and radiation chemistry, elementary processes, homogeneous and heterogeneous catalysis. The problems of chemical reaction kinetics, quantum chemistry, chemical spectroscopy, macromolecular chemistry are discussed. Topics of chemical physics of surface, nanochemistry, nanophysics and nanotechnology are treated [ru

Enzymatic Decontamination of Chemical Warfare Agents

National Research Council Canada - National Science Library

Raushel, Frank

2000-01-01

The primary objective of this research program is the development of a versatile enzyme-based system that is fully optimized for the decontamination, destruction, and detection of know chemical warfare agents...

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. N Ravikumar Reddy. Articles written in Journal of Chemical Sciences. Volume 114 Issue 1 February 2002 pp 11-23 Inorganic and Analytical. Equilibria and kinetics for H-dependent axial ligation of alkyl(aquo) cobaloximes with aromatic and aliphatic N-donor ligands.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. Hemant K Kashyap. Articles written in Journal of Chemical Sciences. Volume 119 Issue 5 September 2007 pp 391-399. Non-ideality in Born-free energy of solvation in alcohol-water and dimethylsulfoxide-acetonitrile mixtures: Solvent size ratio and ion size dependence.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. Susmita Roy. Articles written in Journal of Chemical Sciences. Volume 127 Issue 1 January 2015 pp 49-59 Regular Articles. Composition dependent non-ideality in aqueous binary mixtures as a signature of avoided spinodal decomposition · Sarmistha Sarkar Saikat Banerjee ...

6 CFR 27.200 - Information regarding security risk for a chemical facility.

Science.gov (United States)

2010-01-01

... chemical facility. 27.200 Section 27.200 Domestic Security DEPARTMENT OF HOMELAND SECURITY, OFFICE OF THE SECRETARY CHEMICAL FACILITY ANTI-TERRORISM STANDARDS Chemical Facility Security Program § 27.200 Information regarding security risk for a chemical facility. (a) Information to determine security risk. In order to...

DOE handbook: Guide to good practices for training and qualification of chemical operators

International Nuclear Information System (INIS)

1996-03-01

The purpose of this Handbook is to provide contractor training organizations with information that can be used as a reference to refine existing chemical operator training programs, or develop new training programs where no program exists. This guide, used in conjunction with facility-specific job analyses, will provide a framework for training and qualification programs for chemical operators at DOE reactor and nonreactor facilities. Recommendations for qualification are made in four areas: education, experience, physical attributes, and training. Contents include: initial qualification; administrative training; industrial safety training; specialized skills training; on-the-job training; trainee evaluation; continuing training; training effectiveness evaluation; and program records. Two appendices describe Fundamentals training and Process operations. This handbook covers chemical operators in transportation of fuels and wastes, spent fuel receiving and storage, fuel disassembly, fuel reprocessing, and both liquid and solid low-level waste processing

Complexity of chemical graphs in terms of size, branching, and cyclicity.

Science.gov (United States)

Balaban, A T; Mills, D; Kodali, V; Basak, S C

2006-08-01

Chemical graph complexity depends on many factors, but the main ones are size, branching, and cyclicity. Some molecular descriptors embrace together all these three parameters, which cannot then be disentangled. The topological index J (and its refinements that include accounting for bond multiplicity and the presence of heteroatoms) was designed to compensate in a significant measure for graph size and cyclicity, and therefore it contains information mainly on branching. In order to separate these factors, two new indices (F and G) related with J are proposed, which allow to group together graphs with the same size into families of constitutional formulas differing in their branching and cyclicity. A comparison with other topological indices revealed that a few other topological indices vary similarly with index G, notably DN2S4 among the triplet indices, and TOTOP among the indices contained in the Molconn-Z program. This comparison involved all possible chemical graphs (i.e. connected planar graphs with vertex degrees not higher than four) with four through six vertices, and all possible alkanes with four through nine carbon atoms.

Design and Control of Chemical Grouting : Volume 3 - Engineering Practice

Science.gov (United States)

1983-04-01

Recent improvements in the engineering practice of chemical grouting have provided increased confidence in this method of ground modification. Designers can significantly improve the success of chemical grouting by defining their grouting program obj...

Temporal Control over Transient Chemical Systems using Structurally Diverse Chemical Fuels.

Science.gov (United States)

Chen, Jack L-Y; Maiti, Subhabrata; Fortunati, Ilaria; Ferrante, Camilla; Prins, Leonard J

2017-08-25

The next generation of adaptive, intelligent chemical systems will rely on a continuous supply of energy to maintain the functional state. Such systems will require chemical methodology that provides precise control over the energy dissipation process, and thus, the lifetime of the transiently activated function. This manuscript reports on the use of structurally diverse chemical fuels to control the lifetime of two different systems under dissipative conditions: transient signal generation and the transient formation of self-assembled aggregates. The energy stored in the fuels is dissipated at different rates by an enzyme, which installs a dependence of the lifetime of the active system on the chemical structure of the fuel. In the case of transient signal generation, it is shown that different chemical fuels can be used to generate a vast range of signal profiles, allowing temporal control over two orders of magnitude. Regarding self-assembly under dissipative conditions, the ability to control the lifetime using different fuels turns out to be particularly important as stable aggregates are formed only at well-defined surfactant/fuel ratios, meaning that temporal control cannot be achieved by simply changing the fuel concentration. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chemical analysis of water in hydrogeology

International Nuclear Information System (INIS)

Flakova, R.; Zenisova, Z.; Seman, M.

2010-01-01

The aim of the monograph is to give complete information on the chemical analysis of water hydrogeology not only for the students program of Geology study (Bachelor degree study), Engineering Geology and Hydrogeology (Master's degree study) and Engineering Geology (doctoral level study), but also for students from other colleges and universities schools in Slovakia, as well as in the Czech Republic, dealing with the chemical composition of water and its quality, from different perspectives. The benefit would be for professionals with hydrogeological, water and environmental practices, who can find there all the necessary information about proper water sampling, the units used in the chemical analysis of water, expressing the proper chemical composition of water in its various parameters through classification of chemical composition of the water up to the basic features of physical chemistry at thermodynamic calculations and hydrogeochemical modelling.

Global information network on chemicals (GINC) and its Asian component

International Nuclear Information System (INIS)

Kaminuma, Tsuguchika; Nakata, Kotoko

2003-01-01

The Global Information Network on Chemicals (GINC) is an effort to build a global information network that links international, national, and other organizations working for the safe management of chemicals in order to exchange information and improve communications. The project was originally proposed in 1993 by one of the authors then at the National Institute of Health Sciences (NIHS) of Japan to the International Program on Chemical Safety (IPCS), which is a joint project of World Health Organization (WHO), International Labor Organization (ILO), and United Nations Environment Program (UNEP). The base support system was first implemented at NIHS using the Internet/World Wide Web (WWW) technology in 1995. The project was then endorsed by the Intergovernmental Forum on Chemical Safety (IFCS) and was adopted by the Inter-Organization Program for the Sound Management of Chemicals (IOMC). However, the base system (http://www.nihs.go.jp/GINC/index.html) has been developed and maintained solely by the NIHS group under the support of the Ministry of Health and Welfare (MHW), Japan. Asia, particularly East Asia and the Pacific region, was chosen as the feasibility study region for this project. During the period from December 1994 to July 2002, NIHS hosted eight meetings on this project held in Tokyo

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. Mausumi Chattopadhyaya. Articles written in Journal of Chemical Sciences. Volume 126 Issue 4 July 2014 pp 1217-1226. Ab initio study of solvent-dependent one-, two- and three-photon absorption properties of PRODAN-based chemo-sensors · Md Mehboob Alam Mausumi ...

Chemical Safety Vulnerability Working Group report. Volume 1

Energy Technology Data Exchange (ETDEWEB)

1994-09-01

The Chemical Safety Vulnerability (CSV) Working Group was established to identify adverse conditions involving hazardous chemicals at DOE facilities that might result in fires or explosions, release of hazardous chemicals to the environment, or exposure of workers or the public to chemicals. A CSV Review was conducted in 148 facilities at 29 sites. Eight generic vulnerabilities were documented related to: abandoned chemicals and chemical residuals; past chemical spills and ground releases; characterization of legacy chemicals and wastes; disposition of legacy chemicals; storage facilities and conditions; condition of facilities and support systems; unanalyzed and unaddressed hazards; and inventory control and tracking. Weaknesses in five programmatic areas were also identified related to: management commitment and planning; chemical safety management programs; aging facilities that continue to operate; nonoperating facilities awaiting deactivation; and resource allocations. Volume 1 contains the Executive summary; Introduction; Summary of vulnerabilities; Management systems weaknesses; Commendable practices; Summary of management response plan; Conclusions; and a Glossary of chemical terms.

Chemical Safety Vulnerability Working Group report. Volume 1

International Nuclear Information System (INIS)

1994-09-01

The Chemical Safety Vulnerability (CSV) Working Group was established to identify adverse conditions involving hazardous chemicals at DOE facilities that might result in fires or explosions, release of hazardous chemicals to the environment, or exposure of workers or the public to chemicals. A CSV Review was conducted in 148 facilities at 29 sites. Eight generic vulnerabilities were documented related to: abandoned chemicals and chemical residuals; past chemical spills and ground releases; characterization of legacy chemicals and wastes; disposition of legacy chemicals; storage facilities and conditions; condition of facilities and support systems; unanalyzed and unaddressed hazards; and inventory control and tracking. Weaknesses in five programmatic areas were also identified related to: management commitment and planning; chemical safety management programs; aging facilities that continue to operate; nonoperating facilities awaiting deactivation; and resource allocations. Volume 1 contains the Executive summary; Introduction; Summary of vulnerabilities; Management systems weaknesses; Commendable practices; Summary of management response plan; Conclusions; and a Glossary of chemical terms

Photomixotrophic chemical production in cyanobacteria.

Science.gov (United States)

Matson, Morgan M; Atsumi, Shota

2018-04-01

The current global dependence on fossil fuels for both energy and chemical production has spurred concerns regarding long-term resource security and environmental detriments resulting from increased CO 2 levels. Through the installation of exogenous metabolic pathways, engineered cyanobacteria strains can directly fix CO 2 into industrially relevant chemicals currently produced from petroleum. This review highlights some of the studies that have successfully implemented photomixotrophic conditions to increase cyanobacterial chemical production. Supplementation with fixed carbon sources provides additional carbon building blocks and energy to enhance production and occasionally aid in growth. Photomixotrophic production has increased titers up to 5-fold over traditional autotrophic conditions, demonstrating promising applications for future commercialization. Copyright © 2017 Elsevier Ltd. All rights reserved.

Rayleigh-type parametric chemical oscillation

Energy Technology Data Exchange (ETDEWEB)

Ghosh, Shyamolina; Ray, Deb Shankar, E-mail: pcdsr@iacs.res.in [Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India)

2015-09-28

We consider a nonlinear chemical dynamical system of two phase space variables in a stable steady state. When the system is driven by a time-dependent sinusoidal forcing of a suitable scaling parameter at a frequency twice the output frequency and the strength of perturbation exceeds a threshold, the system undergoes sustained Rayleigh-type periodic oscillation, wellknown for parametric oscillation in pipe organs and distinct from the usual forced quasiperiodic oscillation of a damped nonlinear system where the system is oscillatory even in absence of any external forcing. Our theoretical analysis of the parametric chemical oscillation is corroborated by full numerical simulation of two well known models of chemical dynamics, chlorite-iodine-malonic acid and iodine-clock reactions.

Rayleigh-type parametric chemical oscillation.

Science.gov (United States)

Ghosh, Shyamolina; Ray, Deb Shankar

2015-09-28

We consider a nonlinear chemical dynamical system of two phase space variables in a stable steady state. When the system is driven by a time-dependent sinusoidal forcing of a suitable scaling parameter at a frequency twice the output frequency and the strength of perturbation exceeds a threshold, the system undergoes sustained Rayleigh-type periodic oscillation, wellknown for parametric oscillation in pipe organs and distinct from the usual forced quasiperiodic oscillation of a damped nonlinear system where the system is oscillatory even in absence of any external forcing. Our theoretical analysis of the parametric chemical oscillation is corroborated by full numerical simulation of two well known models of chemical dynamics, chlorite-iodine-malonic acid and iodine-clock reactions.

Chemical safety management in WIP, Kalpakkam - an overview

International Nuclear Information System (INIS)

Das, Biplab; Ravi, K.V.

2016-01-01

Nuclear Waste Management necessitates several chemicals for its process. Many of them are substantially hazardous to health, if exposed. Our department takes utmost care in transport, storing and handling of chemicals. We must put maximum efforts to prevent spillage or leak of chemicals and prevent any exposure to employees, but once it occurs, safety of the employees depend on our quick and appropriate response. Therefore, periodical review of the chemical risk needs to be done to ensure that the steps taken by the plant are in place. Purpose of this paper is to assess the overall chemical management system of this plant to ensure the prevention of any untoward incident arising from chemicals. (author)

Electrical dependence on the chemical composition of the gate dielectric in indium gallium zinc oxide thin-film transistors

Energy Technology Data Exchange (ETDEWEB)

Tari, Alireza, E-mail: atari@uwaterloo.ca; Lee, Czang-Ho; Wong, William S. [Department of Electrical and Computer Engineering, University of Waterloo, 200 University Avenue West, Waterloo, Ontario N2L 3G1 (Canada)

2015-07-13

Bottom-gate thin-film transistors were fabricated by depositing a 50 nm InGaZnO (IGZO) channel layer at 150 °C on three separate gate dielectric films: (1) thermal SiO{sub 2}, (2) plasma-enhanced chemical-vapor deposition (PECVD) SiN{sub x}, and (3) a PECVD SiO{sub x}/SiN{sub x} dual-dielectric. X-ray photoelectron and photoluminescence spectroscopy showed the V{sub o} concentration was dependent on the hydrogen concentration of the underlying dielectric film. IGZO films on SiN{sub x} (high V{sub o}) and SiO{sub 2} (low V{sub o}) had the highest and lowest conductivity, respectively. A PECVD SiO{sub x}/SiN{sub x} dual-dielectric layer was effective in suppressing hydrogen diffusion from the nitride layer into the IGZO and resulted in higher resistivity films.

Stereodynamics: From elementary processes to macroscopic chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Kasai, Toshio [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Graduate School of Science, Department of Chemistry, Osaka University, Toyonaka, 560-0043 Osaka (Japan); Che, Dock-Chil [Graduate School of Science, Department of Chemistry, Osaka University, Toyonaka, 560-0043 Osaka (Japan); Tsai, Po-Yu [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Department of Chemistry, National Chung Hsing University, Taichung 402, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan (China); Lin, King-Chuen [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan (China); Palazzetti, Federico [Scuola Normale Superiore, Pisa (Italy); Dipartimento di Chimica Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Aquilanti, Vincenzo [Dipartimento di Chimica Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche, Roma (Italy); Instituto de Fisica, Universidade Federal da Bahia, Salvador (Brazil)

2015-12-31

This paper aims at discussing new facets on stereodynamical behaviors in chemical reactions, i.e. the effects of molecular orientation and alignment on reactive processes. Further topics on macroscopic processes involving deviations from Arrhenius behavior in the temperature dependence of chemical reactions and chirality effects in collisions are also discussed.

Chemical modification and pH dependence of kinetic parameters to identify functional groups in a glucosyltransferase from Strep. Mutans

International Nuclear Information System (INIS)

Bell, J.E.; Leone, A.; Bell, E.T.

1986-01-01

A glucosyltransferase, forming a predominantly al-6 linked glucan, was partially purified from the culture filtrate of S. mutans GS-5. The kinetic properties of the enzyme, assessed using the transfer of 14 C glucose from sucrose into total glucan, were studied at pH values from pH 3.5 to 6.5. From the dependence of km on pH, a group with pKa = 5.5 must be protonated to maximize substrate binding. From plots of V/sub max/ vs pH two groups, with pKa's of 4.5 and 5.5 were indicated. The results suggest the involvement of either two carboxyl groups (one protonated, one unprotonated in the native enzyme) or a carboxyl group (unprotonated) and some other protonated group such as histidine, cysteine. Chemical modification studies showed that Diethylyrocarbonate (histidine specific) had no effect on enzyme activity while modification with p-phydroxy-mercuribenzoate or iodoacetic acid (sulfhydryl reactive) and carbodimide reagents (carboxyl specific) resulted in almost complete inactivation. Activity loss was dependent upon time of incubation and reagent concentration. The disaccharide lylose, (shown to be an inhibitor of the enzyme with similar affinity to sucrose) offers no protection against modification by the sulfhydryl reactive reagents

COMPARISON BETWEEN MIXED INTEGER PROGRAMMING WITH HEURISTIC METHOD FOR JOB SHOP SCHEDULING WITH SEPARABLE SEQUENCE-DEPENDENT SETUPS

Directory of Open Access Journals (Sweden)

I Gede Agus Widyadana

2001-01-01

Full Text Available The decisions to choose appropriate tools for solving industrial problems are not just tools that achieve optimal solution only but it should consider computation time too. One of industrial problems that still difficult to achieve both criteria is scheduling problem. This paper discuss comparison between mixed integer programming which result optimal solution and heuristic method to solve job shop scheduling problem with separable sequence-dependent setup. The problems are generated and the result shows that the heuristic methods still cannot satisfy optimal solution.

Evaluation of Predicted and Observed Data on Biotransformation of Twenty-Nine Trace Organic Chemicals

KAUST Repository

Bertolini, Maria

2011-07-01

Trace organic chemicals present in household products, pesticides, pharmaceuticals and personal care products may have adverse ecotoxicological effects once they are released to the environment. These chemicals are usually transported with the sewage to wastewater treatment facilities, where they might be attenuated depending on the degree of treatment applied prior to discharge to receiving streams. This study evaluates the removal performance of 29 trace organic compounds during two different activated sludge treatment systems. Predominant attenuation processes such as biotransformation and sorption for the target compounds were identified. Biotransformation rate constants determined in this study were used to assess removal of compounds from other treatment plants with similar operational conditions, using data gathered from the literature. The commercial software Catalogic was applied to predict environmental fate of chemicals. The software program consisted of four models able to simulate molecular transformations and to generate degradation trees. In order to assess the accuracy of this program in predicting biotransformation, one biodegradation model is used to contrast predicted degradation pathway with metabolic pathways reported in the literature. The predicted outcome was correct for more than 40 percent of the 29 targeted substances, while 38 percent of the chemicals exhibited some degree of lower agreement between predicted and observed pathways. Percent removal data determined for the two treatment facilities was compared with transformation probability output from Catalogic. About 80 percent of the 29 compounds exhibited a good correlation between probability of transformation of the parent compound and percent removal data from the two treatment plants (R2 = 0.82 and 0.9). Based upon findings for 29 trace organic chemicals regarding removal during activated sludge treatment, attacked fragments present in their structures, predicted data from

Chemical Technology Division progress report, April 1, 1983-March 31, 1985

International Nuclear Information System (INIS)

1985-10-01

The status of the following programs is reported: fission energy; nuclear and chemical waste management; environmental control technology; basic science and technology; biotechnology programs; transuranium-element processing; Nuclear Regulatory Commission programs; Consolidated Edison Uranium Solidification Project; radioactive materials production; computer 1 engineering applications; and miscellanous programs

Chemical Technology Division progress report, April 1, 1983-March 31, 1985

Energy Technology Data Exchange (ETDEWEB)

1985-10-01

The status of the following programs is reported: fission energy; nuclear and chemical waste management; environmental control technology; basic science and technology; biotechnology programs; transuranium-element processing; Nuclear Regulatory Commission programs; Consolidated Edison Uranium Solidification Project; radioactive materials production; computer 1 engineering applications; and miscellanous programs.

Progressively Fostering Students' Chemical Information Skills in a Three-Year Chemical Engineering Program in France

Science.gov (United States)

Gozzi, Christel; Arnoux, Marie-Jose´; Breuzard, Jere´my; Marchal, Claire; Nikitine, Clémence; Renaudat, Alice; Toulgoat, Fabien

2016-01-01

Literature searches are essential for scientists. Thus, courses on how to do a good literature search have been integrated in studies at CPE Lyon for many years. Recently, we modified our pedagogical approach in order to initiate students progressively in the search for chemical information. In addition, this new teaching organization is now based…

Structuring a risk-based bioassay program for uranium usage in university laboratories

Science.gov (United States)

Dawson, Johnne Talia

Bioassay programs are integral in a radiation safety program. They are used as a method of determining whether individuals working with radioactive material have been exposed and have received a resulting dose. For radionuclides that are not found in nature, determining an exposure is straightforward. However, for a naturally occurring radionuclide like uranium, it is not as straightforward to determine whether a dose is the result of an occupational exposure. The purpose of this project is to address this issue within the University of Nevada, Las Vegas's (UNLV) bioassay program. This project consisted of two components that studied the effectiveness of a bioassay program in determining the dose for an acute inhalation of uranium. The first component of the plan addresses the creation of excretion curves, utilizing MATLAB that would allow UNLV to be able to determine at what time an inhalation dose can be attributed to. The excretion curves were based on the ICRP 30 lung model, as well as the Annual Limit Intake (ALI) values located in the Nuclear Regulatory Commission's 10CFR20 which is based on ICRP 30 (International Commission on Radiological Protection). The excretion curves would allow UNLV to be able to conduct in-house investigations of inhalation doses without solely depending on outside investigations and sources. The second component of the project focused on the creation of a risk based bioassay program to be utilized by UNLV that would take into account bioassay frequency that depended on the individual. Determining the risk based bioassay program required the use of baseline variance in order to minimize the investigation of false positives among those individuals who undergo bioassays for uranium work. The proposed program was compared against an evaluation limit of 10 mrem per quarter, an investigational limit of 125 mrem per quarter, and the federal/state requirement of 1.25 rem per quarter. It was determined that a bioassay program whose bioassay

Vicher: A Virtual Reality Based Educational Module for Chemical Reaction Engineering.

Science.gov (United States)

Bell, John T.; Fogler, H. Scott

1996-01-01

A virtual reality application for undergraduate chemical kinetics and reactor design education, Vicher (Virtual Chemical Reaction Model) was originally designed to simulate a portion of a modern chemical plant. Vicher now consists of two programs: Vicher I that models catalyst deactivation and Vicher II that models nonisothermal effects in…

Chemical barriers for controlling groundwater contamination

International Nuclear Information System (INIS)

Morrison, S.J.; Spangler, R.R.

1993-01-01

Chemical barriers are being explored as a low-cost means of controlling groundwater contamination. The barrier can intercept a contaminant plume and prevent migration by transferring contaminants from the groundwater to immobile solids. A chemical barrier can be emplaced in a landfill liner or in an aquifer cutoff wall or can be injected into a contaminant plume. Chemical barriers can be classified as either precipitation barriers or sorption barriers depending upon the dominant mode of contaminant extraction. In a precipitation barrier, contaminants are bound in the structures of newly formed phases; whereas, in a sorption barrier, contaminants attach to the surfaces of preexisting solids by adsorption or some other surface mechanism. Sorption of contaminants is pH dependent. A precipitation barrier can control the pH of the system, but alkaline groundwater may dominate the pH in a sorption barrier. A comparison is made of the characteristics of precipitation and sorption barriers. Experimental data on the extraction of uranium and molybdenum from simulated groundwater are used to demonstrate these concepts. 10 refs., 9 figs., 1 tab

Identification of Chemical Features Linked to Thyroperoxidase Inhibition (SOT)

Science.gov (United States)

Disruption of maternal serum thyroid hormone (TH) adversely affects fetal neurodevelopment. Therefore, assay development within the US EPA ToxCast program is ongoing to enable screening for chemicals that may disrupt TH, in support of the Endocrine Disruption Screening Program (E...

Stochastic resonance in small-world neuronal networks with hybrid electrical–chemical synapses

International Nuclear Information System (INIS)

Wang, Jiang; Guo, Xinmeng; Yu, Haitao; Liu, Chen; Deng, Bin; Wei, Xile; Chen, Yingyuan

2014-01-01

Highlights: •We study stochastic resonance in small-world neural networks with hybrid synapses. •The resonance effect depends largely on the probability of chemical synapse. •An optimal chemical synapse probability exists to evoke network resonance. •Network topology affects the stochastic resonance in hybrid neuronal networks. - Abstract: The dependence of stochastic resonance in small-world neuronal networks with hybrid electrical–chemical synapses on the probability of chemical synapse and the rewiring probability is investigated. A subthreshold periodic signal is imposed on one single neuron within the neuronal network as a pacemaker. It is shown that, irrespective of the probability of chemical synapse, there exists a moderate intensity of external noise optimizing the response of neuronal networks to the pacemaker. Moreover, the effect of pacemaker driven stochastic resonance of the system depends largely on the probability of chemical synapse. A high probability of chemical synapse will need lower noise intensity to evoke the phenomenon of stochastic resonance in the networked neuronal systems. In addition, for fixed noise intensity, there is an optimal chemical synapse probability, which can promote the propagation of the localized subthreshold pacemaker across neural networks. And the optimal chemical synapses probability turns even larger as the coupling strength decreases. Furthermore, the small-world topology has a significant impact on the stochastic resonance in hybrid neuronal networks. It is found that increasing the rewiring probability can always enhance the stochastic resonance until it approaches the random network limit

Enforcement Alert: EPA Enforcement Efforts Focus on Prevention of Chemical Accidents

Science.gov (United States)

This Alert is intended to inform the industry that companies must take responsibility to prevent accidental releases of dangerous chemicals like anhydrous ammonia through compliance with CAA’s Chemical Accident Prevention Program.

Dependence of the mechanical fracture energy of the polymeric composite material from the mixture of filler fractions

Directory of Open Access Journals (Sweden)

E. M. Nurullaev

2015-01-01

Full Text Available This paper for the first time presents an equation for calculating the mechanical fracture energy of the polymeric composite material (PCM with regard to the basic formulation parameters. By means of the developed computer program the authors calculated the mechanical fracture energy of the polymer binder of the 3D cross-linked plasticized elastomer filled with multifractional silica. The solution of the integral equation was implemented using the corresponding dependence of stress on relative elongation at uniaxial tension. Engineering application of the theory was considered with respect to asphalt road covering. The authors proposed a generalized dependence of ruptural deformation of the polymer binder from the effective concentration of chemical and physical (intermolecular bonds for calculating the mechanical fracture energy of available and advanced PCMs as filled elastomers.

The collection and field chemical analysis of water samples

International Nuclear Information System (INIS)

Korte, N.E.; Ealey, D.T.; Hollenbach, M.H.

1984-01-01

A successful water sampling program requires a clear understanding of appropriate measurement and sampling procedures in order to obtain reliable field data and representative samples. It is imperative that the personnel involved have a thorough knowledge of the limitations of the techniques being used. Though this seems self-evident, many sampling and field-chemical-analysis programs are still not properly conducted. Recognizing these problems, the Department of Energy contracted with Bendix Field Engineering Corporation through the Technical Measurements Center to develop and select procedures for water sampling and field chemical analysis at waste sites. The fundamental causese of poor field programs are addressed in this paper, largely through discussion of specific field-measurement techniques and their limitations. Recommendations for improvement, including quality-assurance measures, are also presented

Chemical mechanism of D-amino acid oxidase from Rhodotorula gracilis: pH dependence of kinetic parameters.

Science.gov (United States)

Ramón, F; Castillón, M; De La Mata, I; Acebal, C

1998-01-01

The variation of kinetic parameters of d-amino acid oxidase from Rhodotorula gracilis with pH was used to gain information about the chemical mechanism of the oxidation of D-amino acids catalysed by this flavoenzyme. d-Alanine was the substrate used. The pH dependence of Vmax and Vmax/Km for alanine as substrate showed that a group with a pK value of 6.26-7.95 (pK1) must be unprotonated and a group with a pK of 10.8-9.90 (pK2) must be protonated for activity. The lower pK value corresponded to a group on the enzyme involved in catalysis and whose protonation state was not important for binding. The higher pK value was assumed to be the amino group of the substrate. Profiles of pKi for D-aspartate as competitive inhibitor showed that binding is prevented when a group on the enzyme with a pK value of 8.4 becomes unprotonated; this basic group was not detected in Vmax/Km profiles suggesting its involvement in binding of the beta-carboxylic group of the inhibitor. PMID:9461524

Toxic chemicals: risk prevention through use reduction

National Research Council Canada - National Science Library

Higgins, Thomas E; Sachdev, Jayanti A; Engleman, Stephen A

2011-01-01

... on the actual toxicity of chemicals currently in use, discusses variables that contribute to the relative toxicity of a substance, compares alternate emphases in existing programs for reducing environmental...

The time-dependence of exchange-induced relaxation during modulated radio frequency pulses.

Science.gov (United States)

Sorce, Dennis J; Michaeli, Shalom; Garwood, Michael

2006-03-01

The problem of the relaxation of identical spins 1/2 induced by chemical exchange between spins with different chemical shifts in the presence of time-dependent RF irradiation (in the first rotating frame) is considered for the fast exchange regime. The solution for the time evolution under the chemical exchange Hamiltonian in the tilted doubly rotating frame (TDRF) is presented. Detailed derivation is specified to the case of a two-site chemical exchange system with complete randomization between jumps of the exchanging spins. The derived theory can be applied to describe the modulation of the chemical exchange relaxation rate constants when using a train of adiabatic pulses, such as the hyperbolic secant pulse. Theory presented is valid for quantification of the exchange-induced time-dependent rotating frame longitudinal T1rho,ex and transverse T2rho,ex relaxations in the fast chemical exchange regime.

Nanostructured palladium tailored via carbonyl chemical route towards oxygen reduction reaction

International Nuclear Information System (INIS)

Luo, Y.; Mora-Hernández, J.M.; Estudillo-Wong, L.A.; Arce-Estrada, E.M.; Alonso-Vante, N.

2015-01-01

Graphical Abstract: Mass-depending morphologies of nanostructured Palladium obtained via the carbonyl chemical route. Display Omitted -- Highlights: •Mass-depending morphology was observed in nanostructured palladium supported on carbon prepared by the carbonyl chemical route. •The Morphological effect of carbon supported Pd was investigated towards ORR. -- Abstract: Carbon supported palladium nanostructures were synthesized via the carbonyl chemical route. Compared with nanostructured platinum, prepared via carbonyl chemical route, Pd nanomaterials showed mass-loading morphology, whereas particle size and morphology of Pt nanostructures was constant. The oxygen reduction reaction (ORR) on nanostructured Pd, with different morphology in both acid and alkaline medium was investigated. A relationship, based on X-ray diffraction structural analysis pattern, transmission electron microscope, with the Pd morphological effect on ORR activity was identified

Chemical sensors are hybrid-input memristors

Science.gov (United States)

Sysoev, V. I.; Arkhipov, V. E.; Okotrub, A. V.; Pershin, Y. V.

2018-04-01

Memristors are two-terminal electronic devices whose resistance depends on the history of input signal (voltage or current). Here we demonstrate that the chemical gas sensors can be considered as memristors with a generalized (hybrid) input, namely, with the input consisting of the voltage, analyte concentrations and applied temperature. The concept of hybrid-input memristors is demonstrated experimentally using a single-walled carbon nanotubes chemical sensor. It is shown that with respect to the hybrid input, the sensor exhibits some features common with memristors such as the hysteretic input-output characteristics. This different perspective on chemical gas sensors may open new possibilities for smart sensor applications.

Temperature dependence of radiation chemistry of polymers

International Nuclear Information System (INIS)

Garrett, R.W.; Hill, D.J.T.; Le, T.T.; Milne, K.A.; O'Donnell, J.H.; Perera, S.M.C.; Pomery, P.J.

1990-01-01

Chemical reactions which occur during radiolysis of polymers usually show an increase in rate with increasing temperature that can be described by an Arrhenius relationship. The magnitude of the activation energy can vary widely and is affected by physical, as well as chemical, factors. Different reaction rates may be expected in crystalline and amorphous morphologies, and in glassy and rubbery regions. The temperature dependence of radiolysis reactions can be expected to show discontinuities at the glass and melting transitions, T g and T m . The ceiling temperature, T c , for polymerization/depolymerization will also affect the rate of degradation, especially for depropagation to monomer. The temperature for this effect depends on the molecular structure of the polymer. The temperature dependence of free radical reactions can be studied by cryogenic trapping and ESR spectroscopy during thermal profiling. Increased degradation rates at high dose rates can be due to increased temperatures resulting from energy absorption

CHEMICAL EVOLUTION LIBRARY FOR GALAXY FORMATION SIMULATION

International Nuclear Information System (INIS)

Saitoh, Takayuki R.

2017-01-01

We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as initial mass functions, stellar lifetimes, yields from Type II and Type Ia supernovae, asymptotic giant branch stars, and neutron star mergers, are compiled from the literature. Various models are pre-implemented in this library so that users can choose their favorite combination of models. Subroutines of this library return released energy and masses of individual elements depending on a given event type. Since the redistribution manner of these quantities depends on the implementation of users’ simulation codes, this library leaves it up to the simulation code. As demonstrations, we carry out both one-zone, closed-box simulations and 3D simulations of a collapsing gas and dark matter system using this library. In these simulations, we can easily compare the impact of individual models on the chemical evolution of galaxies, just by changing the control flags and parameters of the library. Since this library only deals with the part of chemical evolution under the SSP approximation, any simulation codes that use the SSP approximation—namely, particle-base and mesh codes, as well as semianalytical models—can use it. This library is named “CELib” after the term “Chemical Evolution Library” and is made available to the community.

CHEMICAL EVOLUTION LIBRARY FOR GALAXY FORMATION SIMULATION

Energy Technology Data Exchange (ETDEWEB)

Saitoh, Takayuki R., E-mail: saitoh@elsi.jp [Earth-Life Science Institute, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro, Tokyo, 152-8551 (Japan)

2017-02-01

We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as initial mass functions, stellar lifetimes, yields from Type II and Type Ia supernovae, asymptotic giant branch stars, and neutron star mergers, are compiled from the literature. Various models are pre-implemented in this library so that users can choose their favorite combination of models. Subroutines of this library return released energy and masses of individual elements depending on a given event type. Since the redistribution manner of these quantities depends on the implementation of users’ simulation codes, this library leaves it up to the simulation code. As demonstrations, we carry out both one-zone, closed-box simulations and 3D simulations of a collapsing gas and dark matter system using this library. In these simulations, we can easily compare the impact of individual models on the chemical evolution of galaxies, just by changing the control flags and parameters of the library. Since this library only deals with the part of chemical evolution under the SSP approximation, any simulation codes that use the SSP approximation—namely, particle-base and mesh codes, as well as semianalytical models—can use it. This library is named “CELib” after the term “Chemical Evolution Library” and is made available to the community.

Annual Report 1998: Chemical Structure and Dynamics

Energy Technology Data Exchange (ETDEWEB)

SD Colson; RS McDowell

1999-05-10

The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Labo- ratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of- the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interracial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in envi- ronmental chemistry and in nuclear waste proc- essing and storage; and (3) developing state-of- the-art analytical methods for characterizing com- plex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. Our program aims at achieving a quantitative understanding of chemical reactions at interfaces and, more generally, in condensed media, compa- rable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for pre- dicting macroscopic chemical behavior in con- densed and heterogeneous media, which will add significantly to the value of field-scale envi- ronmental models, predictions of short- and long- term nuclear waste storage stabilities, and other areas related to the primary missions of the U.S. Department of Energy (DOE).

Superhydrophobic powder additives to enhance chemical agent resistant coating systems for military equipment for the U.S. Marine Corps (USMC) Corrosion Prevention and Control (CPAC) Program

Energy Technology Data Exchange (ETDEWEB)

Pawel, Steven J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Armstrong, Beth L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Haynes, James A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2015-07-01

The primary goal of the CPAC program at ORNL was to explore the feasibility of introducing various silica-based superhydrophobic (SH) powder additives as a way to improve the corrosion resistance of US Department of Defense (DOD) military-grade chemical agent resistant coating (CARC) systems. ORNL had previously developed and patented several SH technologies of interest to the USMC, and one of the objectives of this program was to identify methods to incorporate these technologies into the USMC’s corrosion-resistance strategy. This report discusses findings of the CPAC and their application.

Probabilistic validation of protein NMR chemical shift assignments

International Nuclear Information System (INIS)

Dashti, Hesam; Tonelli, Marco; Lee, Woonghee; Westler, William M.; Cornilescu, Gabriel; Ulrich, Eldon L.; Markley, John L.

2016-01-01

Data validation plays an important role in ensuring the reliability and reproducibility of studies. NMR investigations of the functional properties, dynamics, chemical kinetics, and structures of proteins depend critically on the correctness of chemical shift assignments. We present a novel probabilistic method named ARECA for validating chemical shift assignments that relies on the nuclear Overhauser effect data. ARECA has been evaluated through its application to 26 case studies and has been shown to be complementary to, and usually more reliable than, approaches based on chemical shift databases. ARECA is available online at http://areca.nmrfam.wisc.edu/ http://areca.nmrfam.wisc.edu/

Probabilistic validation of protein NMR chemical shift assignments

Energy Technology Data Exchange (ETDEWEB)

Dashti, Hesam [University of Wisconsin-Madison, Graduate Program in Biophysics, Biochemistry Department (United States); Tonelli, Marco; Lee, Woonghee; Westler, William M.; Cornilescu, Gabriel [University of Wisconsin-Madison, Biochemistry Department, National Magnetic Resonance Facility at Madison (United States); Ulrich, Eldon L. [University of Wisconsin-Madison, BioMagResBank, Biochemistry Department (United States); Markley, John L., E-mail: markley@nmrfam.wisc.edu, E-mail: jmarkley@wisc.edu [University of Wisconsin-Madison, Biochemistry Department, National Magnetic Resonance Facility at Madison (United States)

2016-01-15

Data validation plays an important role in ensuring the reliability and reproducibility of studies. NMR investigations of the functional properties, dynamics, chemical kinetics, and structures of proteins depend critically on the correctness of chemical shift assignments. We present a novel probabilistic method named ARECA for validating chemical shift assignments that relies on the nuclear Overhauser effect data. ARECA has been evaluated through its application to 26 case studies and has been shown to be complementary to, and usually more reliable than, approaches based on chemical shift databases. ARECA is available online at http://areca.nmrfam.wisc.edu/ http://areca.nmrfam.wisc.edu/.

A Coupled Chemical and Mass Transport Model for Concrete Durability

DEFF Research Database (Denmark)

Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

2012-01-01

-Raphson iteration scheme arising from the non-linearity. The overall model is a transient problem, solved using a single parameter formulation. The sorption hysteresis and chemical equilibrium is included as source or sink terms. The advantages with this formulation is that each node in the discrete system has...... their individual sorption hysteresis isotherm which is of great importance when describing non fully water saturated system e.g. caused by time depended boundary conditions. Chemical equilibrium is also established in each node of the discrete system, where the rate of chemical degradation is determined.......g. charge balance, from the mass transport calculation could cause the above mentioned numerical problems. Two different test cases are studied, the sorption hysteresis in different depth of the sample, caused by time depended boundary condition and the chemical degradation of the solid matrix in a ten year...

Alternative Fuels and Chemicals from Synthesis Gas

Energy Technology Data Exchange (ETDEWEB)

None, None

1998-12-02

The overall objectives of this program are to investigate potential technologies for the conversion of synthesis gas to oxygenated and hydrocarbon fuels and industrial chemicals, and to demonstrate the most promising technologies at DOE's LaPorte, Texas, Slurry Phase Alternative Fuels Development Unit (AFDU). The program will involve a continuation of the work performed under the Alternative Fuels from Coal-Derived Synthesis Gas Program and will draw upon information and technologies generated in parallel current and future DOE-funded contracts.

Alternative fuels and chemicals from synthesis gas

Energy Technology Data Exchange (ETDEWEB)

Unknown

1998-08-01

The overall objectives of this program are to investigate potential technologies for the conversion of synthesis gas to oxygenated and hydrocarbon fuels and industrial chemicals, and to demonstrate the most promising technologies at DOE's LaPorte, Texas, Slurry Phase Alternative Fuels Development Unit (AFDU). The program will involve a continuation of the work performed under the Alternative Fuels from Coal-Derived Synthesis Gas Program and will draw upon information and technologies generated in parallel current and future DOE-funded contracts.

ALTERNATIVE FUELS AND CHEMICALS FROM SYNTHESIS GAS

Energy Technology Data Exchange (ETDEWEB)

Unknown

1999-01-01

The overall objectives of this program are to investigate potential technologies for the conversion of synthesis gas to oxygenated and hydrocarbon fuels and industrial chemicals, and to demonstrate the most promising technologies at DOE's LaPorte, Texas, Slurry Phase Alternative Fuels Development Unit (AFDU). The program will involve a continuation of the work performed under the Alternative Fuels from Coal-Derived Synthesis Gas Program and will draw upon information and technologies generated in parallel current and future DOE-funded contracts.

Alternative Fuels and Chemicals From Synthesis Gas

Energy Technology Data Exchange (ETDEWEB)

none

1998-07-01

The overall objectives of this program are to investigate potential technologies for the conversion of synthesis gas to oxygenated and hydrocarbon fuels and industrial chemicals, and to demonstrate the most promising technologies at DOE's LaPorte, Texas, Slurry Phase Alternative Fuels Development Unit (AFDU). The program will involve a continuation of the work performed under the Alternative Fuels from Coal-Derived Synthesis Gas Program and will draw upon information and technologies generated in parallel current and future DOE-funded contracts.

Birth Order and Perceived Birth Order of Chemically Dependent and Academic Women.

Science.gov (United States)

Weeks, Kristie G.; Newlon, Betty J.

Birth order as it relates to family constellation is one of the principle concepts of Adlerian theory, and has implications for the understanding of chemical addiction. Adler premised that it was the individual's interpretation of his/her birth circumstances that was more important than sequential birth order. This study examined whether…

Chemical buffering capacity of clay rock

International Nuclear Information System (INIS)

Beaucaire, C.; Pearson, F.J.; Gautschi, A.

2004-01-01

The long-term performance of a nuclear waste repository is strongly dependent on the chemical properties of the host rock. The host rock establishes the chemical environment that determines such important performance attributes as radionuclide solubilities from the waste and the transport rates from the repository to the accessible environment. Clay-rich rocks are especially favourable host rocks because they provide a strong buffering capacity to resist chemical changes prompted either internally, by reactions of the waste itself and emplacement materials, or externally, by changes in the hydrologic systems surrounding the host rock. This paper will focus on three aspects of the stability of clay-rich host rocks: their ability to provide pCO 2 and redox buffering, and to resist chemical changes imposed by changes in regional hydrology and hydro-chemistry. (authors)

Incorporating Nondrug Social & Recreational Activities in Outpatient Chemical Dependency Treatment

Science.gov (United States)

Siporin, Sheldon; Baron, Lisa

2012-01-01

"Contingency Management programs (CMP) and non-drug social and recreational activities (NDSRA) are interventions premised on behavior theory that rely on external sources of reinforcement alternative to drug-based forms to decrease drug use. CMP usually employs vouchers as reinforcement for negative toxicologies. Despite research support, CMP…

People with chemical addiction and the features of their life orientations

Directory of Open Access Journals (Sweden)

Makashova O.V.

2017-06-01

Full Text Available according to the author, modern rehabilitation facilities do not have psychological tool that helps people with chemical addictions to optimize their life orientations. The research methods: analysis of psychological literature on this subject; testing; method of mathematical data processing (Mann-Whitney U test, correlation analyses of data. Dependent persons have lowered indicators of reason to live and meaningful orientations. Their personal development is hampered because of a lower level of perception of the integral time of their life. They have higher level of such destructive orientations as confrontational coping, running away from a problem and higher level of constructive orientations – orientation on the solution of the problem, acceptance of responsibility and a positive reassessment of the situation. Sometimes constructive coping is associated with indicators related to the difficulties of personal development. Addicted persons’ tendency toward prosocial behavior is high. At the same time, the helping behavior is more pronounced, when the respondents believe in themselves and in people less. Based on the findings, the Program of Measures, accompanying the rehabilitation of dependent persons, has been compiled.

Chemical engineering side of nuclear fusion power

International Nuclear Information System (INIS)

Johnson, E.F.

1976-10-01

It is widely recognized that chemical engineering has important roles to play in the development of national and world wide energy resources through optimal utilization of fossil fuel reserves. It is much less appreciated that there are crucial chemical engineering problems in the development of energy production from other sources. In particular the successful development of nuclear fusion power generating systems will require the solution of many problems that are uniquely suited to chemical engineers. This article presents a brief overview of the fusion development program and an identification of the major technological problems remaining to be solved

Teaching and Learning the Concept of Chemical Bonding

Science.gov (United States)

Levy Nahum, Tami; Mamlok-Naaman, Rachel; Hofstein, Avi; Taber, Keith S.

2010-01-01

Chemical bonding is one of the key and basic concepts in chemistry. The learning of many of the concepts taught in chemistry, in both secondary schools as well as in the colleges, is dependent upon understanding fundamental ideas related to chemical bonding. Nevertheless, the concept is perceived by teachers, as well as by learners, as difficult,…

Future of Chemical Engineering: Integrating Biology into the Undergraduate ChE Curriculum

Science.gov (United States)

Mosto, Patricia; Savelski, Mariano; Farrell, Stephanie H.; Hecht, Gregory B.

2007-01-01

Integrating biology in the chemical engineering curriculum seems to be the future for chemical engineering programs nation and worldwide. Rowan University's efforts to address this need include a unique chemical engineering curriculum with an intensive biology component integrated throughout from freshman to senior years. Freshman and Sophomore…

A Program Transformation for Backwards Analysis of Logic Programs

DEFF Research Database (Denmark)

Gallagher, John Patrick

2003-01-01

The input to backwards analysis is a program together with properties that are required to hold at given program points. The purpose of the analysis is to derive initial goals or pre-conditions that guarantee that, when the program is executed, the given properties hold. The solution for logic...... programs presented here is based on a transformation of the input program, which makes explicit the dependencies of the given program points on the initial goals. The transformation is derived from the resultants semantics of logic programs. The transformed program is then analysed using a standard...

Alternative Feedstocks Program Technical and Economic Assessment: Thermal/Chemical and Bioprocessing Components

Energy Technology Data Exchange (ETDEWEB)

Bozell, J. J.; Landucci, R.

1993-07-01

This resource document on biomass to chemicals opportunities describes the development of a technical and market rationale for incorporating renewable feedstocks into the chemical industry in both a qualitative and quantitative sense. The term "renewable feedstock?s" can be defined to include a huge number of materials such as agricultural crops rich in starch, lignocellulosic materials (biomass), or biomass material recovered from a variety of processing wastes.

Predictors of buprenorphine treatment success of opioid dependence in two Baltimore City grassroots recovery programs.

Science.gov (United States)

Damian, April Joy; Mendelson, Tamar; Agus, Deborah

2017-10-01

Despite evidence for the efficacy of buprenorphine treatment in primary care, few studies have identified factors associated with treatment success, nor have such factors been evaluated in community settings. Identifying correlates of treatment success can facilitate the development of treatment models tailored for distinct populations, including low-income communities of color. The current study examined client-level socio-demographic factors associated with treatment success in community-based buprenorphine programs serving vulnerable populations. Data were abstracted from client records for participants (N=445) who met DSM-IV criteria for opioid dependence and sought treatment at one of Behavioral Health Leadership Institute's two community-based recovery programs in Baltimore City from 2010 to 2015. Logistic regression estimated the odds ratios of treatment success (defined as retention in treatment for ≥90days) by sociodemographic predictors including age, race, gender, housing, legal issues and incarceration. The odds of being retained in treatment ≥90days increased with age (5% increase with each year of age; pfactors. Clients who reported unstable housing had a 41% decreased odds of remaining in treatment for 90 or more days compared to clients who lived independently at intake. Treatment success did not significantly differ by several other client-level characteristics including gender, race, employment, legal issues and incarceration. In vulnerable populations, the age factor appears sufficiently significant to justify creating models formulated for younger populations. The data also support attention to housing needs for people in treatment. Findings from this paper can inform future research and program development. Copyright © 2017 Elsevier Ltd. All rights reserved.

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

International Nuclear Information System (INIS)

Franco-Pérez, Marco; Gázquez, José L.; Ayers, Paul W.; Vela, Alberto

2015-01-01

We extend the definition of the electronic chemical potential (μ e ) and chemical hardness (η e ) to finite temperatures by considering a reactive chemical species as a true open system to the exchange of electrons, working exclusively within the framework of the grand canonical ensemble. As in the zero temperature derivation of these descriptors, the response of a chemical reagent to electron-transfer is determined by the response of the (average) electronic energy of the system, and not by intrinsic thermodynamic properties like the chemical potential of the electron-reservoir which is, in general, different from the electronic chemical potential, μ e . Although the dependence of the electronic energy on electron number qualitatively resembles the piecewise-continuous straight-line profile for low electronic temperatures (up to ca. 5000 K), the introduction of the temperature as a free variable smoothens this profile, so that derivatives (of all orders) of the average electronic energy with respect to the average electron number exist and can be evaluated analytically. Assuming a three-state ensemble, well-known results for the electronic chemical potential at negative (−I), positive (−A), and zero values of the fractional charge (−(I + A)/2) are recovered. Similarly, in the zero temperature limit, the chemical hardness is formally expressed as a Dirac delta function in the particle number and satisfies the well-known reciprocity relation with the global softness

Chemical Crystallography· From Inception to Maturity

Indian Academy of Sciences (India)

design, charge density ... did not readily accept this first chemical crystallography experi- .... graphics. The packages clearly illustrate the complexity involved in both molecu- ... interactive online programs help to search, match and analyze.

A guide to the coupled chemical equilibria and migration code CHEQMATE

International Nuclear Information System (INIS)

Haworth, A.; Sharland, S.M.; Tasker, P.W.; Tweed, C.J.

1988-02-01

The CHEQMATE (CHemical EQuilibrium with Migration and Transport Equations) program has been developed to model the evolution of spatially inhomogeneous aqueous chemical systems. CHEQMATE models one-dimensional diffusion and electromigration of ionic species with chemical equilibration provided by the geochemical code PHREEQE. The transport and chemical parts of the CHEQMATE code are iteratively coupled, so that local chemical equilibrium is maintained as the transport processes evolve. CHEQMATE is very flexible and can easily be applied to many different evolving chemical systems. It has principally been used to study the evolution of the chemical environment in and around a nuclear waste repository. (author)

CATALYSIS OF CHEMICAL PROCESSES: PARTICULAR ...

African Journals Online (AJOL)

IICBA01

secondary/high schools and universities, the inhibition of the chemical reactions is frequently ... As a result, the lesson catalysis is frequently included in chemistry education curricula at ... Misinterpretations in teaching and perception of catalysis ... profile is shown as a dependence of energy on reaction progress, without ...

Chemical Safety Vulnerability Working Group report. Volume 2

International Nuclear Information System (INIS)

1994-09-01

The Chemical Safety Vulnerability (CSV) Working Group was established to identify adverse conditions involving hazardous chemicals at DOE facilities that might result in fires or explosions, release of hazardous chemicals to the environment, or exposure of workers or the public to chemicals. A CSV Review was conducted in 148 facilities at 29 sites. Eight generic vulnerabilities were documented related to: abandoned chemicals and chemical residuals; past chemical spills and ground releases; characterization of legacy chemicals and wastes; disposition of legacy chemicals; storage facilities and conditions; condition of facilities and support systems; unanalyzed and unaddressed hazards; and inventory control and tracking. Weaknesses in five programmatic areas were also identified related to: management commitment and planning; chemical safety management programs; aging facilities that continue to operate; nonoperating facilities awaiting deactivation; and resource allocations. Volume 2 consists of seven appendices containing the following: Tasking memorandums; Project plan for the CSV Review; Field verification guide for the CSV Review; Field verification report, Lawrence Livermore National Lab.; Field verification report, Oak Ridge Reservation; Field verification report, Savannah River Site; and the Field verification report, Hanford Site

Chemical Safety Vulnerability Working Group report. Volume 2

Energy Technology Data Exchange (ETDEWEB)

1994-09-01

The Chemical Safety Vulnerability (CSV) Working Group was established to identify adverse conditions involving hazardous chemicals at DOE facilities that might result in fires or explosions, release of hazardous chemicals to the environment, or exposure of workers or the public to chemicals. A CSV Review was conducted in 148 facilities at 29 sites. Eight generic vulnerabilities were documented related to: abandoned chemicals and chemical residuals; past chemical spills and ground releases; characterization of legacy chemicals and wastes; disposition of legacy chemicals; storage facilities and conditions; condition of facilities and support systems; unanalyzed and unaddressed hazards; and inventory control and tracking. Weaknesses in five programmatic areas were also identified related to: management commitment and planning; chemical safety management programs; aging facilities that continue to operate; nonoperating facilities awaiting deactivation; and resource allocations. Volume 2 consists of seven appendices containing the following: Tasking memorandums; Project plan for the CSV Review; Field verification guide for the CSV Review; Field verification report, Lawrence Livermore National Lab.; Field verification report, Oak Ridge Reservation; Field verification report, Savannah River Site; and the Field verification report, Hanford Site.

dependent/calmodulin- stimulated protein kinase from moss

Indian Academy of Sciences (India)

Unknown

stimulated protein kinase; CDPK, calmodulin domain-like protein kinase; KM14, 14 amino acid synthetic peptide; .... used were obtained from Sigma Chemical Company, USA, ..... Plant chimeric Ca2+/Calmodulin-dependent protein kinase.

Temperature dependence of muonium reaction rates in the gas phase

International Nuclear Information System (INIS)

Fleming, D.G.; Garner, D.M.; Mikula, R.J.; British Columbia Univ., Vancouver

1981-01-01

A study of the temperature dependence of reaction rates has long been an important tool in establishing reaction pathways in chemical reactions. This is particularly true for the reactions of muonium (in comparison with those of hydrogen) since a measurement of the activation energy for chemical reaction is sensitive to both the height and the position of the potential barrier in the reaction plane. For collision controlled reactions, on the other hand, the reaction rate is expected to exhibit a weak T 1 sup(/) 2 dependence characteristic of the mean collision velocity. These concepts are discussed and their effects illustrated in a comparison of the chemical and spin exchange reaction rates of muonium and hydrogen in the temperature range approx.300-approx.500 K. (orig.)

Selectivity on-target of bromodomain chemical probes by structure-guided medicinal chemistry and chemical biology.

Science.gov (United States)

Galdeano, Carles; Ciulli, Alessio

2016-09-01

Targeting epigenetic proteins is a rapidly growing area for medicinal chemistry and drug discovery. Recent years have seen an explosion of interest in developing small molecules binding to bromodomains, the readers of acetyl-lysine modifications. A plethora of co-crystal structures has motivated focused fragment-based design and optimization programs within both industry and academia. These efforts have yielded several compounds entering the clinic, and many more are increasingly being used as chemical probes to interrogate bromodomain biology. High selectivity of chemical probes is necessary to ensure biological activity is due to an on-target effect. Here, we review the state-of-the-art of bromodomain-targeting compounds, focusing on the structural basis for their on-target selectivity or lack thereof. We also highlight chemical biology approaches to enhance on-target selectivity.

Two-color QCD with non-zero chiral chemical potential

Energy Technology Data Exchange (ETDEWEB)

Braguta, V.V. [Institute for High Energy Physics NRC “Kurchatov Institute' ,142281 Protvino (Russian Federation); Far Eastern Federal University, School of Biomedicine,690950 Vladivostok (Russian Federation); Goy, V.A. [Far Eastern Federal University, School of Natural Sciences,690950 Vladivostok (Russian Federation); Ilgenfritz, E.M. [Joint Institute for Nuclear Research,BLTP, 141980 Dubna (Russian Federation); Kotov, A.Yu. [Institute of Theoretical and Experimental Physics,117259 Moscow (Russian Federation); Molochkov, A.V. [Far Eastern Federal University, School of Biomedicine,690950 Vladivostok (Russian Federation); Müller-Preussker, M.; Petersson, B. [Humboldt-Universität zu Berlin, Institut für Physik,12489 Berlin (Germany)

2015-06-16

The phase diagram of two-color QCD with non-zero chiral chemical potential is studied by means of lattice simulation. We focus on the influence of a chiral chemical potential on the confinement/deconfinement phase transition and the breaking/restoration of chiral symmetry. The simulation is carried out with dynamical staggered fermions without rooting. The dependences of the Polyakov loop, the chiral condensate and the corresponding susceptibilities on the chiral chemical potential and the temperature are presented. The critical temperature is observed to increase with increasing chiral chemical potential.

Chemical modification of wood

Science.gov (United States)

Roger M. Rowell

2007-01-01

After millions of years of evolution, wood was designed to perform in a wet environment, and nature is programmed to recycle it, in a timely way, back to the basic building blocks of carbon dioxide and water through biological, thermal, aqueous, photochemical, chemical, and mechanical degradation. The properties of wood are, for the most part, a result of the chemistry...

Validation of predicted exponential concentration profiles of chemicals in soils

International Nuclear Information System (INIS)

Hollander, Anne; Baijens, Iris; Ragas, Ad; Huijbregts, Mark; Meent, Dik van de

2007-01-01

Multimedia mass balance models assume well-mixed homogeneous compartments. Particularly for soils, this does not correspond to reality, which results in potentially large uncertainties in estimates of transport fluxes from soils. A theoretically expected exponential decrease model of chemical concentrations with depth has been proposed, but hardly tested against empirical data. In this paper, we explored the correspondence between theoretically predicted soil concentration profiles and 84 field measured profiles. In most cases, chemical concentrations in soils appear to decline exponentially with depth, and values for the chemical specific soil penetration depth (d p ) are predicted within one order of magnitude. Over all, the reliability of multimedia models will improve when they account for depth-dependent soil concentrations, so we recommend to take into account the described theoretical exponential decrease model of chemical concentrations with depth in chemical fate studies. In this model the d p -values should estimated be either based on local conditions or on a fixed d p -value, which we recommend to be 10 cm for chemicals with a log K ow > 3. - Multimedia mass model predictions will improve when taking into account depth dependent soil concentrations

Combined effects of chemical reaction and temperature dependent heat source on MHD mixed convective flow of a couple-stress fluid in a vertical wavy porous space with travelling thermal waves

Directory of Open Access Journals (Sweden)

Muthuraj R.

2012-01-01

Full Text Available A mathematical model is developed to examine the effect of chemical reaction on MHD mixed convective heat and mass transfer flow of a couple-stress fluid in vertical porous space in the presence of temperature dependent heat source with travelling thermal waves. The dimensionless governing equations are assumed to be made up of two parts: a mean part corresponding to the fully developed mean flow, and a small perturbed part, using amplitude as a small parameter. The analytical solution of perturbed part have been carried out by using the long-wave approximation. The expressions for the zeroth-order and the first order solutions are obtained and the results of the heat and mass transfer characteristics are presented graphically for various values of parameters entering into the problem. It is noted that velocity of the fluid increases with the increase of the couple stress parameter and increasing the chemical reaction parameter leads suppress the velocity of the fluid. Cross velocity decreases with an increase of the phase angle. The increase of the chemical reaction parameter and Schmidt number lead to decrease the fluid concentration. The hydrodynamic case for a non-porous space in the absence of the temperature dependent heat source for Newtonian fluid can be captured as a limiting case of our analysis by taking, and α1→0, Da→∞, a→∞.

pypk - A Python extension module to handle chemical kinetics in plasma physics modeling

Directory of Open Access Journals (Sweden)

2008-06-01

Full Text Available PLASMAKIN is a package to handle physical and chemical data used in plasma physics modeling and to compute gas-phase and gas-surface kinetics data: particle production and loss rates, photon emission spectra and energy exchange rates. A large number of species properties and reaction types are supported, namely: gas or electron temperature dependent collision rate coefficients, vibrational and cascade levels, evaluation of branching ratios, superelastic and other reverse processes, three-body collisions, radiation imprisonment and photoelectric emission. Support of non-standard rate coefficient functions can be handled by a user-supplied shared library.

The main block of the PLASMAKIN package is a Fortran module that can be included in an user's program or compiled as a shared library, libpk. pypk is a new addition to the package and provides access to libpk from Python programs. It is build on top of the ctypes foreign function library module and is prepared to work with several Fortran compilers. However pypk is more than a wrapper and provides its own classes and functions taking advantage of Python language characteristics. Integration with Python tools allows substantial productivity gains on program development and insight on plasma physics problems.

Chemical Variability and Biological Activities of Brassica rapa var. rapifera Parts Essential Oils Depending on Geographic Variation and Extraction Technique.

Science.gov (United States)

Saka, Boualem; Djouahri, Abderrahmane; Djerrad, Zineb; Terfi, Souhila; Aberrane, Sihem; Sabaou, Nasserdine; Baaliouamer, Aoumeur; Boudarene, Lynda

2017-06-01

In the present work, the Brassica rapa var. rapifera parts essential oils and their antioxidant and antimicrobial activities were investigated for the first time depending on geographic origin and extraction technique. Gas-chromatography (GC) and GC/mass spectrometry (MS) analyses showed several constituents, including alcohols, aldehydes, esters, ketones, norisoprenoids, terpenic, nitrogen and sulphur compounds, totalizing 38 and 41 compounds in leaves and root essential oils, respectively. Nitrogen compounds were the main volatiles in leaves essential oils and sulphur compounds were the main volatiles in root essential oils. Qualitative and quantitative differences were found among B. rapa var. rapifera parts essential oils collected from different locations and extracted by hydrodistillation and microwave-assisted hydrodistillation techniques. Furthermore, our findings showed a high variability for both antioxidant and antimicrobial activities. The highlighted variability reflects the high impact of plant part, geographic variation and extraction technique on chemical composition and biological activities, which led to conclude that we should select essential oils to be investigated carefully depending on these factors, in order to isolate the bioactive components or to have the best quality of essential oil in terms of biological activities and preventive effects in food. © 2017 Wiley-VHCA AG, Zurich, Switzerland.

CO_2 valorization - Part. 2: chemical transformation ways

International Nuclear Information System (INIS)

Dumergues, Laurent

2016-01-01

Carbon dioxide (CO_2) can be used in many ways as a raw material or chemical reagent. The chemical conversion of CO_2 used as a feedstock is achievable by different techniques: mineralization, organic synthesis, hydrogenation, dry reforming, electrolysis, thermolysis, etc. The products obtained have applications as energy products, chemicals, building materials, etc. Choosing an appropriate CO_2 reuse technology will depend on technical and economic requirements (such as the CO_2 purity needed, technological maturity, cost-effectiveness, etc.) and also environmental and social criteria

Development program for the high-temperature nuclear process heat system

International Nuclear Information System (INIS)

Jiacoletti, R.J.

1975-09-01

A comprehensive development program plan for a high-temperature nuclear process heat system with a very high temperature gas-cooled reactor heat source is presented. The system would provide an interim substitute for fossil-fired sources and ultimately the vehicle for the production of substitute and synthetic fuels to replace petroleum and natural gas. The dwindling domestic reserves of petroleum and natural gas dictate major increases in the utilization of coal and nuclear sources to meet the national energy demand. The nuclear process heat system has significant potential in a unique combination of the two sources that is environmentally and economically attractive and technically sound: the production of synthetic fuels from coal. In the longer term, it could be the key component in hydrogen production from water processes that offer a substitute fuel and chemical feedstock free of dependence on fossil-fuel reserves. The proposed development program is threefold: a process studies program, a demonstration plant program, and a supportive research and development program. Optional development scenarios are presented and evaluated, and a selection is proposed and qualified. The interdependence of the three major program elements is examined, but particular emphasis is placed on the supportive research and development activities. A detailed description of proposed activities in the supportive research and development program with tentative costs and schedules is presented as an appendix with an assessment of current status and planning

Board on chemical sciences and technology

International Nuclear Information System (INIS)

1991-01-01

The Board on Chemical Sciences and Technology organizes and provides direction for standing and ad-hoc committees charged with addressing specific issues relevant to the continued health of the chemical sciences and technology community. Studies currently under the oversight of the BCST include a major survey of the chemical sciences, a complementary survey of chemical engineering, an examination of the problems of biohazards in the laboratory, and an analysis of the roots and magnitude of the problem of obsolescent facilities for research and teaching in departments in the chemical sciences and engineering. The Board continues to respond to specific agency requests for program assessments and advice. BCST members are designated to serve as liaison with major federal agencies or departments that support research in order to help identify ways for the Board to assist these organizations. The BCST maintains close contact with professional societies and non-governmental organizations that share the Board's concern for the health of chemical sciences and technology. Individual Board members are assigned responsibility for liaison with the American Chemical Society, the American Institute of Chemical Engineers, the American Society of Biological Chemists, the Council for Chemical Research, the NAS Chemistry and Biochemistry Sections, and the National Academy of Engineering. In the past few years, the Board has served as a focus and a forum for a variety of issues that relate specifically to the health of chemistry

Radon: Chemical and physical processes associated with its distribution

International Nuclear Information System (INIS)

Castleman, A.W. Jr.

1992-01-01

Assessing the mechanisms which govern the distribution, fate, and pathways of entry into biological systems, as well as the ultimate hazards associated with the radon progeny and their secondary reaction products, depends on knowledge of their chemistry. Our studies are directed toward developing fundamental information which will provide a basis for modeling studies that are requisite in obtaining a complete picture of growth, attachment to aerosols, and transport to the bioreceptor and ultimate incorporation within. Our program is divided into three major areas of research. These include measurement of the determination of their mobilities, study of the role of radon progeny ions in affecting reactions, including study of the influence of the degree of solvation (clustering), and examination of the important secondary reaction products, with particular attention to processes leading to chemical conversion of either the core ions or the ligands as a function of the degree of clustering

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

A temperature-dependent integrated kinetics for the overall process of photosynthesis in green plants is discussed. The C4 plants are chosen and in these plants, the rate of photosynthesis does not depend on the partial pressure of O2. Using some basic concepts like chemical equilibrium or steady state approximation, ...

Dependency safety for Java - implementing failboxes

NARCIS (Netherlands)

Bosnacki, D.; van den Brand, M.G.J.; Denissen, P.E.J.G.; Huizing, C.; Jacobs, B.; Kuiper, R.; Wijs, A.J.; Wiłkowski, M.; Zhang, D.

2016-01-01

Exception mechanisms help to ensure that a program satisfies the important robustness criterion of dependency safety: if an operation fails, no code that depends on the operation's successful completion is executed anymore nor will wait for the completion. However, the exception handling mechanisms

CHEMTRAN and the Interconversion of Chemical Substructure Systems

Science.gov (United States)

Granito, Charles E.

1973-01-01

The need for the interconversion of chemical substructure systems is discussed and CHEMTRAN, a new service, designed especially for creating interconversion programs, is introduced. (7 references) (Author)

Consequence and Resilience Modeling for Chemical Supply Chains

Science.gov (United States)

Stamber, Kevin L.; Vugrin, Eric D.; Ehlen, Mark A.; Sun, Amy C.; Warren, Drake E.; Welk, Margaret E.

2011-01-01

The U.S. chemical sector produces more than 70,000 chemicals that are essential material inputs to critical infrastructure systems, such as the energy, public health, and food and agriculture sectors. Disruptions to the chemical sector can potentially cascade to other dependent sectors, resulting in serious national consequences. To address this concern, the U.S. Department of Homeland Security (DHS) tasked Sandia National Laboratories to develop a predictive consequence modeling and simulation capability for global chemical supply chains. This paper describes that capability , which includes a dynamic supply chain simulation platform called N_ABLE(tm). The paper also presents results from a case study that simulates the consequences of a Gulf Coast hurricane on selected segments of the U.S. chemical sector. The case study identified consequences that include impacted chemical facilities, cascading impacts to other parts of the chemical sector. and estimates of the lengths of chemical shortages and recovery . Overall. these simulation results can DHS prepare for and respond to actual disruptions.

CHEMSIMUL: A simulator for chemical kinetics

DEFF Research Database (Denmark)

Kirkegaard, P.; Bjergbakke, E.

1999-01-01

CHEMSIMUL is a computer program system for numerical simulation of chemical reaction systems. It can be used for modeling complex kinetics in many contexts, in particular radiolytic processes. It contains a translator module and a module for solving theresulting coupled nonlinear ordinary...

University program in hazardous chemical and radioactive waste management

International Nuclear Information System (INIS)

Parker, F.L.

1987-01-01

The three main functions of a university program are education, training, and research. At Vanderbilt University, there is a Solid and Hazardous Waste option in the Master of Science in Engineering Program. The two main foci are treatment of wastes and environmental transport and transformation of the wastes. Courses in Hazardous Waste Engineering and Radioactive Waste Disposal present a synoptic view of the field, including legal, economic, and institutional aspects as well as the requisite technical content. The training is accomplished for some of the students through the aegis of an internship program sponsored by the US Department of Energy. In the summer between the two academic years of the program, the study works at a facility where decontamination and/or decommissioning and/or remedial actions are taking place. Progress in understanding the movement, transformation, and fate of hazardous materials in the environment is so rapid that it will not be possible to be current in the field without participating in that discovery. Therefore, their students are studying these processes and contributing to new knowledge. Some recent examples are the study of safety factors implicit in assuming a saturated zone below a hazardous waste landfill when an unsaturated zone exists, application of probabilistic risk assessment to three National Priority List sites in Tennessee, and the explanation of why certain organics precede pH, conductivity and nitrates through a clay liner at a hazardous waste disposal site

Infrared laser-induced chemical reactions

International Nuclear Information System (INIS)

Katayama, Mikio

1978-01-01

The experimental means which clearly distinguishes between infrared ray-induced reactions and thermal reactions has been furnished for the first time when an intense monochromatic light source has been obtained by the development of infrared laser. Consequently, infrared laser-induced chemical reactions have started to develop as one field of chemical reaction researches. Researches of laser-induced chemical reactions have become new means for the researches of chemical reactions since they were highlighted as a new promising technique for isotope separation. Specifically, since the success has been reported in 235 U separation using laser in 1974, comparison of this method with conventional separation techniques from the economic point of view has been conducted, and it was estimated by some people that the laser isotope separation is cheaper. This report briefly describes on the excitation of oscillation and reaction rate, and introduces the chemical reactions induced by CW laser and TEA CO 2 laser. Dependence of reaction yield on laser power, measurement of the absorbed quantity of infrared ray and excitation mechanism are explained. Next, isomerizing reactions are reported, and finally, isotope separation is explained. It was found that infrared laser-induced chemical reactions have the selectivity for isotopes. Since it is evident that there are many examples different from thermal and photo-chemical reactions, future collection of the data is expected. (Wakatsuki, Y.)

Denotational semantics for guarded dependent type theory

DEFF Research Database (Denmark)

Bizjak, Aleš; Møgelberg, Rasmus Ejlers

2018-01-01

We present a new model of Guarded Dependent Type Theory (GDTT), a type theory with guarded recursion and multiple clocks in which one can program with, and reason about coinductive types. Productivity of recursively defined coinductive programs and proofs is encoded in types using guarded recursion......, crucial for programming with coinductive types, types must be interpreted as presheaves orthogonal to the object of clocks. In the case of dependent types, this translates to a unique lifting condition similar to the one found in homotopy theoretic models of type theory. Since the universes defined...... by inclusions of clock variable contexts commute on the nose with type operations on the universes....

Analysis of Chemical Bioactivity through In Vitro Profiling ...

Science.gov (United States)

Safety assessment of drugs and environmental chemicals relies extensively on animal testing. However, the quantity of chemicals needing assessment and challenges of species extrapolation drive the development of alternative approaches. The EPA’s ToxCast and the multiagency Tox21 programs address this through use of an extensive in vitro screening program to generate data on a large library of important environmental chemicals. These in vitro assays encompass both cell-free, biochemical assays targeting proteins that may be potential molecular initiating events and cellular assays that provide coverage of critical signaling pathways and toxicity phenotypes. Effects on model organisms such as the developing zebrafish, are also part of the testing strategy. A variety of computational approaches are used to analyze the resulting complex data sets to gain insight in to inherent biological activity of chemicals and possible mechanisms of toxicity. Several case studies including identification of modulators of estrogen receptor and aromatic hydrocarbon receptor pathways with effects in primary human cell systems will be described. In addition, existing in vivo data from a subset of the chemicals was used to anchor predictive models using in vitro data for a number of adverse endpoints including reproductive and developmental toxicities. The strengths and weaknesses of this approach will be described. This work does not necessarily reflect official Agency policy. Pres

Reduced Chemical Kinetic Mechanisms for JP-8 Combustion

National Research Council Canada - National Science Library

Montgomery, Christopher J; Cannon, S. M; Mawid, M. A; Sekar, B

2002-01-01

Using CARM (Computer Aided Reduction Method), a computer program that automates the mechanism reduction process, six different reduced chemical kinetic mechanisms for JP-8 combustion have been generated...

Chemical exchange effects in spectral line shapes

International Nuclear Information System (INIS)

Diaz, M.A.; Veguillas, J.

1990-01-01

A theory of spectral-line shapes has been extended to the case in which relaxation broadening may be influenced by reactive interactions. This extension is valid for gaseous systems in the same way it is valid for condensed media, and particularly, for such chemical mechanisms as isomerizations. The dependence of the spectral rate on the chemical exchange rate is clarified. Finally, a discussion concerning the above aspects and their applications has been included. (author)

Recent canadian experience in chemical warfare agent destruction. An overview

Energy Technology Data Exchange (ETDEWEB)

McAndless, J.M.

1995-09-01

A Canadian chemical warfare agent destruction project (Swiftsure) was recently completed in which stockpiles of aged mustard, lewisite, nerve agents and contaminated scrap metal were incinerated or chemically neutralized in a safe, environmentally-responsible manner. The project scope, destruction technologies, environmental monitoring and public consultation programs are described.

Efficiency of Energy Transduction in a Molecular Chemical Engine

OpenAIRE

Sasaki, Kazuo; Kanada, Ryo; Amari, Satoshi