Supply-related drivers of staff motivation for providing intermittent preventive treatment of malaria during pregnancy in Tanzania: evidence from two rural districts

PubMed Central

2012-01-01

Background Since its introduction in the national antenatal care (ANC) system in Tanzania in 2001, little evidence is documented regarding the motivation and performance of health workers (HWs) in the provision of intermittent preventive treatment of malaria during pregnancy (IPTp) services in the national ANC clinics and the implications such motivation and performance might have had on HWs and services' compliance with the recommended IPTp delivery guidelines. This paper describes the supply-related drivers of motivation and performance of HWs in administering IPTp doses among other ANC services delivered in public and private health facilities (HFs) in Tanzania, using a case study of Mkuranga and Mufindi districts. Methods Interviews were conducted with 78 HWs participating in the delivery of ANC services in private and public HFs and were supplemented by personal communications with the members of the district council health management team. The research instrument used in the data collection process contained a mixture of closed and open-ended questions. Some of the open-ended questions had to be coded in the form that allowed their analysis quantitatively. Results In both districts, respondents acknowledged IPTp as an essential intervention, but expressed dissatisfaction with their working environments constraining their performance, including health facility (HF) unit understaffing; unsystematic and unfriendly supervision by CHMT members; limited opportunities for HW career development; and poor (HF) infrastructure and staff houses. Data also suggest that poor working conditions negatively affect health workers' motivation to perform for ANC (including IPTp) services. Similarities and differences were noted in terms of motivational factors for ANC service delivery between the HWs employed in private HFs and those in public HFs: those in private facilities were more comfortable with staff residential houses, HF buildings, equipment, availability of water, electricity and cups for clients to use while taking doses under direct observed therapy than their public facility counterparts. Employees in public HFs more acknowledged availability of clinical officers, nurses and midwives than their private facility counterparts. More results are presented and discussed. Conclusion The study shows conditions related to staffing levels, health infrastructure and essential supplies being among the key determinants or drivers of frontline HWs' motivation to deliver ANC services in both private and public HFs. Efforts of the government to meet the maternal health related Millennium Development Goals and targets for specific interventions need to address challenges related to HWs' motivation to perform their duties at their work-places. PMID:22340941

Investigating the remuneration of health workers in the DR Congo: implications for the health workforce and the health system in a fragile setting.

PubMed

Bertone, Maria Paola; Lurton, Grégoire; Mutombo, Paulin Beya

2016-11-01

The financial remuneration of health workers (HWs) is a key concern to address human resources for health challenges. In low-income settings, the exploration of the sources of income available to HWs, their determinants and the livelihoods strategies that those remunerations entail are essential to gain a better understanding of the motivation of the workers and the effects on their performance and on service provision. This is even more relevant in a setting such as the DR Congo, characterized by the inability of the state to provide public services via a well-supported and financed public workforce. Based on a quantitative survey of 1771 HWs in four provinces of the DR Congo, this article looks at the level and the relative importance of each revenue. It finds that Congolese HWs earn their living from a variety of sources and enact different strategies for their financial survival. The main income is represented by the share of user fees for those employed in facilities, and per diems and top-ups from external agencies for those in Health Zone Management Teams (in both cases, with the exception of doctors), while governmental allowances are less relevant. The determinants at individual and facility level of the total income are also modelled, revealing that the distribution of most revenues systematically favours those working in already favourable conditions (urban facilities, administrative positions and positions of authority within facilities). This may impact negatively on the motivation and performance of HWs and on their distribution patters. Finally, our analysis highlights that, as health financing and health workforce reforms modify the livelihood opportunities of HWs, their design and implementation go beyond technical aspects and are unavoidably political. A better consideration of these issues is necessary to propose contextually grounded and politically savvy approaches to reform in the DR Congo. © The Author 2016. Published by Oxford University Press in association with The London School of Hygiene and Tropical Medicine. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Awareness of, responsiveness to and practice of patients' rights at Uganda's national referral hospital.

PubMed

Kagoya, Harriet Rachel; Kibuule, Dan; Mitonga-Kabwebwe, Honoré; Ekirapa-Kiracho, Elizabeth; Ssempebwa, John C

2013-06-21

The realisation of patients' rights in resource-constrained and patient-burdened public health care settings in Uganda remains an obstacle towards quality health care delivery, health care-seeking behaviour and health outcomes. Although the Uganda Patients' Charter of 2009 empowers patients to demand quality care, inequitable access and abuse remain common. The study aimed to assess level of awareness of, responsiveness to and practice of patients' rights amongst patients and health workers (HWs) at Uganda's national referral hospital, Mulago Hospital in Kampala. A three-phase cross-sectional questionnaire-based descriptive survey was conducted amongst 211 patients, 98 HWs and 16 key informants using qualitative and quantitative data collection methods. The study was conducted in May-June 2012, 2.5 years after the launch of the Uganda Patients' Charter. At least 36.5% of patients faced a challenge regarding their rights whilst seeking health care. Most of the patients (79%) who met a challenge never attempted to demand their rights. Most patients (81.5%) and HWs (69.4%) had never heard of the Uganda Patients' Charter. Awareness of patients' rights was significantly higher amongst HWs (70%) than patients (40%) ( p < 0.01). Patients' awareness was associated with education level (χ 2 = 42.4, p < 0.001), employment status (χ 2 = 33.6, p < 0.001) and hospital visits (χ 2 = 3.9, p = 0.048). For HWs it was associated with education level (χ 2 = 155.6, p < 0.001) and length of service (χ 2 = 154.5, p <0.001). Patients feel powerless to negotiate for their rights and fear being discriminated against based on their ability to bribe HWs with money to access care, and political, socio-economic and tribal status. Awareness of, responsiveness to and practice of patients' rights remains limited at Mulago Hospital. There is a need for urgent implementation of an integrated multilevel, multichannel, patient-centred approach that incorporates social services and addresses intrinsic patient, HW and health system factors to strengthen patients' rights issues at the hospital.

Anorexia is Associated with Stress-Dependent Orexigenic Responses to Exogenous Neuropeptide Y.

PubMed

Yi, J; Delp, M S; Gilbert, E R; Siegel, P B; Cline, M A

2016-05-01

Chicken lines that have been divergently selected for either low (LWS) or high (HWS) body weight at 56 days of age for more than 57 generations have different feeding behaviours in response to a range of i.c.v. injected neurotransmitters. The LWS have different severities of anorexia, whereas the HWS become obese. Previously, we demonstrated that LWS chicks did not respond, whereas HWS chicks increased food intake, after central injection of neuropeptide Y (NPY). The present study aimed to determine the molecular mechanisms underlying the loss of orexigenic function of NPY in LWS. Chicks were divided into four groups: stressed LWS and HWS on day of hatch, and control LWS and HWS. The stressor was a combination of food deprivation and cold exposure. On day 5 post-hatch, each chick received an i.c.v. injection of vehicle or 0.2 nmol of NPY. Only the LWS stressed group did not increase food intake in response to i.c.v. NPY. Hypothalamic mRNA abundance of appetite-associated factors was measured at 1 h post-injection. Interactions of genetic line, stress and NPY treatment were observed for the mRNA abundance of agouti-related peptide (AgRP) and synaptotagmin 1 (SYT1). Intracerebroventricular injection of NPY decreased and increased AgRP and SYT1 mRNA, respectively, in the stressed LWS and increased AgRP mRNA in stressed HWS chicks. Stress was associated with increased NPY, orexin receptor 2, corticotrophin-releasing factor receptor 1, melanocortin receptor 3 (MC3R) and growth hormone secretagogue receptor expression. In conclusion, the loss of responsiveness to exogenous NPY in stressed LWS chicks may be a result of the decreased and increased hypothalamic expression of AgRP and MC3R, respectively. This may induce an intensification of anorexigenic melanocortin signalling pathways in LWS chicks that block the orexigenic effect of exogenous NPY. These results provide insights onto the anorexic condition across species, and especially for forms of inducible anorexia such as human anorexia nervosa. © 2016 British Society for Neuroendocrinology.

Awareness of, responsiveness to and practice of patients’ rights at Uganda's national referral hospital

PubMed Central

Kibuule, Dan; Mitonga-Kabwebwe, Honoré; Ekirapa-Kiracho, Elizabeth; Ssempebwa, John C.

2013-01-01

Abstract Background The realisation of patients’ rights in resource-constrained and patient-burdened public health care settings in Uganda remains an obstacle towards quality health care delivery, health care-seeking behaviour and health outcomes. Although the Uganda Patients’ Charter of 2009 empowers patients to demand quality care, inequitable access and abuse remain common. Aim The study aimed to assess level of awareness of, responsiveness to and practice of patients’ rights amongst patients and health workers (HWs) at Uganda's national referral hospital, Mulago Hospital in Kampala. Methods A three-phase cross-sectional questionnaire-based descriptive survey was conducted amongst 211 patients, 98 HWs and 16 key informants using qualitative and quantitative data collection methods. The study was conducted in May–June 2012, 2.5 years after the launch of the Uganda Patients’ Charter. Results At least 36.5% of patients faced a challenge regarding their rights whilst seeking health care. Most of the patients (79%) who met a challenge never attempted to demand their rights. Most patients (81.5%) and HWs (69.4%) had never heard of the Uganda Patients’ Charter. Awareness of patients’ rights was significantly higher amongst HWs (70%) than patients (40%) (p < 0.01). Patients’ awareness was associated with education level (χ2 = 42.4, p < 0.001), employment status (χ2 = 33.6, p < 0.001) and hospital visits (χ2 = 3.9, p = 0.048). For HWs it was associated with education level (χ2 = 155.6, p < 0.001) and length of service (χ2 = 154.5, p <0.001). Patients feel powerless to negotiate for their rights and fear being discriminated against based on their ability to bribe HWs with money to access care, and political, socio-economic and tribal status. Conclusion and recommendations Awareness of, responsiveness to and practice of patients’ rights remains limited at Mulago Hospital. There is a need for urgent implementation of an integrated multilevel, multichannel, patient-centred approach that incorporates social services and addresses intrinsic patient, HW and health system factors to strengthen patients’ rights issues at the hospital. PMID:24563777

Validation of Chinese and English versions of the Holistic Well-being Scale in patients with cancer.

PubMed

Lee, Geok Ling; Fan, Gilbert Kam Tong; Chan, Sally Wai Chi

2015-12-01

The study aims to examine the psychometric properties of the Holistic Well-Being Scale (HWS), a new instrument developed on the Eastern concepts of affliction, and equanimity in a new sample involving patients with cancer. A cross-sectional survey was conducted with 300 patients with cancer in Singapore. The patients completed the HWS, WHO-5 Well-Being Index (WHO-5), and Hospital Anxiety and Depressions Scale (HADS). Thirty-two patients participated in the 2-week retest. Mixed findings were obtained from the original seven-factor model in our sample: six factors had acceptable internal reliabilities (Cronbach's α; range, 0.657-0.809), and construct validities were partially supported. Factor analysis suggested three factors: Blissful-self (α = 0.874), Disturbed-self (α = 0.885) and Embittered-others (α = 0.709). The novel factors demonstrated good test-retest reliability (ICC; range, 0.894-0.930) and construct validities, which were shown by significant correlations with HADS and WHO-5 in the predicted directions. The present study is the first step taken to validate a scale that is essential in the development of culturally appropriate psychosocial interventions to support and promote personal well-being of cancer patients. The findings suggest that the three-factor model may be more applicable to the Singapore context, but it does not necessarily invalidate the original HWS. The results were discussed in terms of the meaning of the original HWS factors and cultural differences in coping behaviors between Singapore and Hong Kong, though both are Asian countries. The HWS could be further tested in other Asian populations as achieving holistic well-being is a common goal for patients in many cultures.

Heat waves and heat days in an arid city in the northwest of México: current trends and in climate change scenarios.

PubMed

Cueto, Rafael O García; Martínez, Adalberto Tejeda; Ostos, Ernesto Jáuregui

2010-07-01

The aim of this work is to study heat waves (HWs) in Mexicali, Mexico, because numerous deaths have been reported in this city, caused by heatstroke. This research acquires relevancy because several studies have projected that the health impacts of HWs could increase under various climate change scenarios, especially in countries with low adaptive capacity, as is our case. This paper has three objectives: first, to analyze the observed change in the summer (1 June to 15 September) daily maximum temperature during the period from 1951 to 2006; secondly, to characterize the annual and monthly evolution of frequency, duration and intensity of HWs; and finally, to generate scenarios of heat days (HDs) by means of a statistical downscaling model, in combination with a global climate model (HadCM3), for the 2020 s, 2050 s, and 2080 s. The results show summer maximum temperatures featured warming and cooling periods from 1951 until the mid-1980s and, later, a rising tendency, which prevailed until 2006. The duration and intensity of HWs have increased for all summer months, which is an indicator of the severity of the problem; in fact, there are 2.3 times more HWs now than in the decade of the 1970s. The most appropriate distribution for modeling the occurrence of HDs was the Weibull, with the maximum temperature as co-variable. For the 2020 s, 2050 s, and 2080 s, HDs under a medium-high emissions scenario (A2) could increase relative to 1961-1990, by 2.1, 3.6, and 5.1 times, respectively, whereas under a medium-low emissions scenario (B2), HDs could increase by 2.4, 3.4, and 4.0, for the same projections of time.

Heat waves and heat days in an arid city in the northwest of México: current trends and in climate change scenarios

NASA Astrophysics Data System (ADS)

Cueto, Rafael O. García; Martínez, Adalberto Tejeda; Ostos, Ernesto Jáuregui

2010-07-01

The aim of this work is to study heat waves (HWs) in Mexicali, Mexico, because numerous deaths have been reported in this city, caused by heatstroke. This research acquires relevancy because several studies have projected that the health impacts of HWs could increase under various climate change scenarios, especially in countries with low adaptive capacity, as is our case. This paper has three objectives: first, to analyze the observed change in the summer (1 June to 15 September) daily maximum temperature during the period from 1951 to 2006; secondly, to characterize the annual and monthly evolution of frequency, duration and intensity of HWs; and finally, to generate scenarios of heat days (HDs) by means of a statistical downscaling model, in combination with a global climate model (HadCM3), for the 2020s, 2050s, and 2080s. The results show summer maximum temperatures featured warming and cooling periods from 1951 until the mid-1980s and, later, a rising tendency, which prevailed until 2006. The duration and intensity of HWs have increased for all summer months, which is an indicator of the severity of the problem; in fact, there are 2.3 times more HWs now than in the decade of the 1970s. The most appropriate distribution for modeling the occurrence of HDs was the Weibull, with the maximum temperature as co-variable. For the 2020s, 2050s, and 2080s, HDs under a medium-high emissions scenario (A2) could increase relative to 1961-1990, by 2.1, 3.6, and 5.1 times, respectively, whereas under a medium-low emissions scenario (B2), HDs could increase by 2.4, 3.4, and 4.0, for the same projections of time.

Migration of South African health workers: the extent to which financial considerations influence internal flows and external movements

PubMed Central

2013-01-01

Background The loss of human resource capacity has had a severe impact on the health system in South Africa. This study investigates the causes of migration focussing on the role of salaries and benefits. Health professionals from public, private and non-governmental (NGO) health facilities located in selected peri–urban and urban areas in KwaZulu-Natal, South Africa were surveyed about their current positions and attitudes toward migration. Methods The study uses cross-sectional data collected in 2009. A total of 694 health professionals (430 in the public sector, 133 in the NGO sector and 131 in the private sector) were surveyed. An additional 11 health professionals were purposively selected for in-depth interviews. Odds ratios with 95% confidence intervals were calculated to determine whether salaries influenced HWs decisions to migrate. Results HWs decision to move was not positively associated with lower salaries. It was found, instead, that the consideration to move was determined by other factors including age, levels of stress experienced and the extent to which they were satisfied at their current place of work. Conclusions The OSD appears to have lowered the risk of HWs migrating due to low salaries. However, the results also indicate that the South African Department of Health needs to improve working conditions for HWs within the public health sector to assist in retention. PMID:23919539

Interpersonal vulnerability among offspring of Holocaust survivors gay men and its association with depressive symptoms and life satisfaction.

PubMed

Shenkman, Geva; Shrira, Amit; Ifrah, Kfir; Shmotkin, Dov

2018-01-01

The aim of the current study was to examine whether offspring of Holocaust survivors (OHS) gay men report higher interpersonal vulnerability in comparison to non-OHS gay men, and to further assess whether that vulnerability mediates the association between having a Holocaust background and mental health outcomes (depressive symptoms and life satisfaction). For this purpose, a community-dwelling sample of 79 middle-aged and older OHS and 129 non-OHS gay men completed measures of hostile-world scenario (HWS) in the interpersonal domain, satisfaction from current steady relationship, depressive symptoms and life satisfaction. Results indicated that OHS reported higher HWS interpersonal vulnerability and lower satisfaction from current relationship in comparison to non-OHS gay men. Also, having a Holocaust background had an indirect effect on depressive symptoms and life satisfaction through HWS interpersonal vulnerability as well as through satisfaction from current relationship. These findings are the first to suggest interpersonal vulnerability of older OHS, in comparison to non-OHS, gay men, and an association between this vulnerability and adverse psychological outcomes. This interpersonal vulnerability, possibly representing HWS threats of both early family-based trauma and current sexual minority stress, along with its implications, should be addressed by practitioners who work with older gay men having a Holocaust background. Copyright © 2017 Elsevier B.V. All rights reserved.

Migration of South African health workers: the extent to which financial considerations influence internal flows and external movements.

PubMed

George, Gavin; Atujuna, Millicent; Gow, Jeff

2013-08-06

The loss of human resource capacity has had a severe impact on the health system in South Africa. This study investigates the causes of migration focussing on the role of salaries and benefits. Health professionals from public, private and non-governmental (NGO) health facilities located in selected peri-urban and urban areas in KwaZulu-Natal, South Africa were surveyed about their current positions and attitudes toward migration. The study uses cross-sectional data collected in 2009. A total of 694 health professionals (430 in the public sector, 133 in the NGO sector and 131 in the private sector) were surveyed. An additional 11 health professionals were purposively selected for in-depth interviews. Odds ratios with 95% confidence intervals were calculated to determine whether salaries influenced HWs decisions to migrate. HWs decision to move was not positively associated with lower salaries. It was found, instead, that the consideration to move was determined by other factors including age, levels of stress experienced and the extent to which they were satisfied at their current place of work. The OSD appears to have lowered the risk of HWs migrating due to low salaries. However, the results also indicate that the South African Department of Health needs to improve working conditions for HWs within the public health sector to assist in retention.

Qualitative study exploring surgical team members' perception of patient safety in conflict-ridden Eastern Democratic Republic of Congo

PubMed Central

Labat, Francoise; Sharma, Anjali

2016-01-01

Objective To identify potential barriers to patient safety (PS) interventions from the perspective of surgical team members working in an operating theatre in Eastern Democratic Republic of Congo (DRC). Design In-depth interviews were conducted and analysed using qualitative content analysis. Setting Governmental referral teaching hospital in Eastern DRC. Participants We purposively selected 2–4 national and expatriate surgical team members from each specialisation. Of the 31 eligible surgical health workers (HWs), 17 volunteered to be interviewed. Results Economics issues affected PS throughout the entire health system, from human resources and hospital management, to access to healthcare for patients. Surgical team members seemed embedded in a paternalistic organisational structure and blame culture accompanied by perceived inefficient support services and low salaries. The armed conflict did not only worsen these system failures, it also carried direct threats to patients and HWs, and resulted in complex indirect consequences compromising PS. The increased corruption within health organisations, and population impoverishment and substance abuse among health staff adversely altered safe care. Simultaneously, HWs’ reported resilience and resourcefulness to address barrier to PS. Participants had varying views on external aid depending on its relevance. Conclusions The complex links between war and PS emphasise the importance of a comprehensive approach including occupational health to strengthen HWs' resilience, external clinical audits to limit corruption, and educational programmes in PS to support patient-centred care and address blame culture. Finally, improvement of equity in the health financing system seems essential to ensure access to healthcare and safe perioperative outcomes for all. PMID:27113232

Relationship between circulating serum osteoprotegerin and total receptor activator of nuclear κ-B ligand levels, triglycerides, and coronary calcification in postmenopausal women.

PubMed

Poornima, Indu G; Mackey, Rachel H; Buhari, Alhaji M; Cauley, Jane A; Matthews, Karen A; Kuller, Lewis H

2014-07-01

This study evaluates the relationship of blood osteoprotegerin (OPG) and receptor activator of nuclear κ-B ligand (RANKL) levels with coronary artery calcium (CAC) and cardiovascular risk factors in two studies of postmenopausal women. OPG, a marker of bone turnover, and its ligand, RANKL, may contribute to cardiovascular disease risk. We tested the hypothesis that serum OPG and RANKL levels were associated with CAC and cardiovascular disease risk factors among postmenopausal women in the Women On the Move through Activity and Nutrition Study (WOMAN Study; n = 86; mean [SD], age 58 [2.9] y) and replicated our findings in the Healthy Women Study (HWS; n = 205; mean [SD] age, 61 [2.3] y). Serum OPG, total RANKL, and CAC were measured at baseline and 48 months in the WOMAN Study and on the eighth postmenopausal visit in the HWS. In the WOMAN Study, higher OPG was associated with higher CAC, and higher total RANKL was associated with lower CAC and triglycerides. In the HWS, higher total RANKL was also associated with lower CAC and triglycerides. In logistic regression models adjusted for body mass index and triglycerides, the odds ratios (95% CIs) for CAC per unit increase in OPG were 1.78 (1.17-2.73) for the WOMAN Study and 1.02 (0.84-1.24) for the HWS, and the odds ratios (95% CIs) for CAC per unit increase in log total RANKL were 0.86 (0.64-1.17) for the WOMAN Study and 0.83 (0.72-0.96) for the HWS. The inverse association of total RANKL with CAC and triglycerides is a new finding and may have important implications given the increasing use of drugs that modify total RANKL and its receptor, receptor activator of nuclear κ-B.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giggleman, M.A.; Fitzpatrick, L.C.; Goven, A.J.

Phagocytosis, a host-defense mechanism phylogenetically conserved throughout the animal kingdom, by earthworm (Lumbricus terrestris) coelomocytes has potential as a surrogate for vertebrates to be used as an environmentally acceptable endpoint to assess sublethal immunotoxic risks of contaminated soils to environmental (eg. higher wildlife) and public health. Coelomocytes can be exposed in vivo to complex contaminated parent soils by placing earthworms in situ at hazardous waste sites (HWS) or into soil samples and their dilutions with artificial soil (AS) in the laboratory, or in vitro to soil extracts and their fractionations. Here the authors report on phagocytosis by coelomocytes in earthwormsmore » exposed to pentachlorophenol (PCP) contaminated soils from a wood treatment HWS, PCP-spiked AS and PCP treated filter paper (FP). HWS soil was diluted to 25% with AS to a sublethal concentration (ca. 125 mg kg{sup {minus}1}) and earthworms exposed for 14d at 10 C under light conditions. AS was spiked at ca. 125 mg kg{sup {minus}1} PCP and earthworms were similarly exposed. Controls for both consisted of earthworms exposed to 100% AS. Earthworms were exposed to FP treated with a sublethal PCP concentration (15 {micro}g cm{sup {minus}2}) at 10 C under dark conditions for 96H. Controls were similarly exposed without PCP. Phagocytosis by coelomocytes in earthworms exposed to HWS soil, spiked AS and treated FP was suppressed 37, 41 and 29%, respectively. Results are discussed in terms of PCP body burdens and exposure protocols.« less

Characterization of Heat Waves in the Sahel and associated mechanisms

NASA Astrophysics Data System (ADS)

Oueslati, Boutheina; Pohl, Benjamin; Moron, Vincent; Rome, Sandra

2016-04-01

Large efforts are made to investigate the heat waves (HW) in developed countries because of their devastating impacts on society, economy and environment. This interest increased after the intense event over Europe during summer 2003. However, HWs are still understudied over developing countries. This is particularly true in West Africa, and especially in the Sahel, where temperatures recurrently reach critical values, such as during the 2010 HW event. Understanding the Sahelian HWs and associated health risks constitute the main objective of ACASIS, a 4-year project funded by the French Agence Nationale de la Recherche. Our work contributes to this project and aims at characterizing the Sahelian HWs and understanding the mechanisms associated with such extreme events. There is no universal definition of a HW event, since it is highly dependent on the sector (human health, agriculture, transport...) and region of interest. In our case, a HW is defined when the heat index of the day and of the night exceeds the 90th percentile for at least 3 consecutive days (Rome et al. 2016, in preparation). This index combines temperature and relative humidity in order to determine the human-perceived equivalent temperature (definition adapted from Steadman, 1979). Intrinsic properties of Sahelian HW are analyzed from the Global Summary of the Day (GSOD) synoptic observations and ERA-interim reanalyses over 1979-2014 during boreal spring seasons (April-May-June), the warmest period of the year in the Central Sahel. ERA-interim captures well the observed interannual variability and seasonal cycle at the regional scale, as well as the 1979-2014 increasing linear trend of springtime HW occurrences in the Sahel. Reanalyses, however, overestimate the duration, spatial extent of HW, and underestimate their intensity. For both GSOD and ERA-interim, we show that, over the last three decades, Sahelian HWs tend to become more frequent, last longer, cover larger areas and reach higher intensities. The physical mechanisms associated with HWs are examined to assess the respective roles of atmospheric dynamics, radiative and turbulent fluxes, in the establishment of such events, by analyzing the atmospheric moist static energy budget. The results suggest that the greenhouse effect of water vapor is the main driver of HWs in the Sahel, increasing minimum temperatures by the long-wave radiation radiated back to the surface. Maximum temperature anomalies are explained by increased downward shortwave radiation due to a reduction in cloud albedo. Atmospheric circulation plays an important role in sustaining these warm anomalies by advecting dry static energy from the Sahara and both dry and moist static energy from the Atlantic Ocean into the Sahel.

Coordinated Research Program in Pulsed Power Physics.

DTIC Science & Technology

1987-02-16

II 1 Associate Investigator and 11 Graduate Students. Other faculty investigators from Electrical Engineerings, Physics and Chemistry , also...admixtu4 P’.*rs’ OfC0 o as atar 12. i. 4 hws 11.BUNAY FECSAN ... AILTE SCHAEFER AND SCHOENRACH: DIFFUSE DISCHARGE oPENiNG swrrcHEs - 40 increasing velocity...a complete set of cross sections is available for N2 18) and the plasma . chemistry in a mixture of N2 and N20 appeared to be U a s is 2 2 relatively

Associations between healthcare worker participation in workplace wellness activities and job satisfaction, occupational stress and burnout: a cross-sectional study in Botswana.

PubMed

Ledikwe, Jenny H; Kleinman, Nora Joelle; Mpho, Maureen; Mothibedi, Heather; Mawandia, Shreshth; Semo, Bazghina-Werq; O'Malley, Gabrielle

2018-03-16

Healthcare workers (HWs) are prone to high levels of stress and burnout, particularly when caring for people with HIV/AIDS. This study assessed whether participation in Botswana's Workplace Wellness Programme (WWP) for HWs was associated with job satisfaction, occupational stress, well-being and burnout. Using multistage sampling, a paper-based questionnaire was distributed to 1856 randomly selected HWs at 135 public facilities across Botswana. Well-validated scales assessed key outcomes. Analysis of covariance models were built for psychosocial factors associated with WWP participation, controlling for associated demographics. Response rate was 73% (n=1348). The majority of respondents were female (62%), not married (65%) and had children (84%). Mean age was 40.0 years (SD±9.9). Respondents were roughly split between participation in no WWP activities (29.4%), 1-6 WWP activities (38.9%) and seven or more WWP activities (31.7%) in the past year. High participation was associated with older age, being a doctor or other professional, working at hospitals or District Health Management Teams, working longer in health services or working longer at a facility. In unadjusted analyses, high participation was significantly associated (P<0.05) with higher satisfaction with overall job, work, supervision, promotion, pay and professional efficacy and lower stress, exhaustion and cynicism. All associations remained significant in controlled analyses except cynicism. Results from this study suggest that participation in workplace wellness activities is associated with higher satisfaction with multiple job facets and lower stress, exhaustion and cynicism. Introduction of these activities may help ameliorate high occupational stress levels among HWs. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Delayed access of low body weight-selected chicks to food at hatch is associated with up-regulated pancreatic glucagon and glucose transporter gene expression.

PubMed

Parker, Grace A; Sumners, Lindsay H; Zhao, Xiaoling; Honaker, Christa F; Siegel, Paul B; Cline, Mark A; Gilbert, Elizabeth R

2015-11-01

Chickens selected for low (LWS) and high (HWS) juvenile body weight (BW) for 55 generations differ in BW by 10-fold at selection age. High (HWR) and low (LWR) body weight-relaxed lines have been random-bred since the 46th generation. Our objective was to evaluate the developmental and nutritional regulation of pancreatic mRNA abundance of pancreatic and duodenal homeobox 1 (PDX1), preproinsulin (PPI), preproglucagon (PPG), and glucose transporter 2 (GLUT2). At day of hatch (DOH) and days 1, 3, 7, and 15 (D1, 3, 7 and 15, respectively), pancreas was collected and real time PCR was performed in Experiment 1. In Experiment 2, HWS and LWS were fed or delayed access to food for 72 h post-hatch, and pancreas collected at D15. There was an interaction of line and age for GLUT2 (P=0.001), PPI (P<0.0001), PPG (P=0.034), and PDX1 (P<0.0001). Expression was greater in chicks from LWR and LWS than HWR and HWS. There was an interaction of line and nutrition on PPG (P<0.0001) and GLUT2 (P=0.001) mRNA, where expression was similar among chicks that were fed but greater in LWS than HWS when chicks were delayed access to food. Thus, the first two weeks is important for maturation of pancreatic endocrine function. Long-term selection for BW is associated with differences in pancreas development, and delaying access to food at hatch may have persisting effects on glucose regulatory function. Copyright © 2015 Elsevier Inc. All rights reserved.

Sources, determinants and utilization of health workers’ revenues: evidence from Sierra Leone

PubMed Central

Bertone, Maria Paola; Lagarde, Mylene

2016-01-01

Exploring the entire set of formal and informal payments available to health workers (HWs) is critical to understand the financial incentives they face and devise effective incentive packages to motivate them. We investigate this issue in the context of Sierra Leone by collecting quantitative data through a survey and daily logbooks on the incomes of 266 HWs in three districts, and carrying out 39 qualitative in-depth interviews. We find that, while earnings related to the HWs official jobs represent the largest share, their income is fragmented and composed of a variety of payments, and there is a large heterogeneity in the importance of each income source within the total remuneration. Importantly, each income has different features in terms of regularity, reliability, ease of access, etc. Our analysis also reveals the determinants of the incomes received and their level based on individual and facility characteristics, and finds that these are not in line with HRH policies defined at national level. Additionally, from their narratives, it emerges that HWs are ‘managing’, in the sense both of ‘getting by’ and of enacting financial coping strategies, such as mental accounting (spending different incomes differently), income hiding to shelter it from family pressures, and re-investment of incomes to stabilize overall earnings over time, in order to ensure their livelihoods and those of their families. These strategies question the assumption of fungibility of incomes and the neutrality of increasing or regulating one rather than another of them. Together, our findings on earning and income use patterns have important policy implications for how we go about (re)thinking financial incentive strategies. PMID:27053639

End-To-End performance test of the LINC-NIRVANA Wavefront-Sensor system.

NASA Astrophysics Data System (ADS)

Berwein, Juergen; Bertram, Thomas; Conrad, Al; Briegel, Florian; Kittmann, Frank; Zhang, Xiangyu; Mohr, Lars

2011-09-01

LINC-NIRVANA is an imaging Fizeau interferometer, for use in near infrared wavelengths, being built for the Large Binocular Telescope. Multi-conjugate adaptive optics (MCAO) increases the sky coverage and the field of view over which diffraction limited images can be obtained. For its MCAO implementation, Linc-Nirvana utilizes four total wavefront sensors; each of the two beams is corrected by both a ground-layer wavefront sensor (GWS) and a high-layer wavefront sensor (HWS). The GWS controls the adaptive secondary deformable mirror (DM), which is based on an DSP slope computing unit. Whereas the HWS controls an internal DM via computations provided by an off-the-shelf multi-core Linux system. Using wavefront sensor data collected from a prior lab experiment, we have shown via simulation that the Linux based system is sufficient to operate at 1kHz, with jitter well below the needs of the final system. Based on that setup we tested the end-to-end performance and latency through all parts of the system which includes the camera, the wavefront controller, and the deformable mirror. We will present our loop control structure and the results of those performance tests.

Hot-water spraying is a sensitive test for signs of life before dressing and scalding in pig abattoirs with carbon dioxide (CO2) stunning.

PubMed

Parotat, S; von Holleben, K; Arnold, S; Troeger, K; Luecker, E

2016-02-01

This study investigated the benefits of hot-water spraying (HWS) as a diagnostic test to verify the absence of signs of life (SOL) before scalding in pigs slaughtered with carbon dioxide (CO2) stunning. A total of 37 108 finishing pigs from five German abattoirs (A to E) operating at 55 to 571 pigs per hour were assessed. Suspended pigs were sprayed onto the muzzle, head and front legs (143 to 258 s post sticking for 4 to 10 s, 57°C to 72°C). Any active movements during HWS were rated as positive test outcomes. In comparison, SOL were considered to be absent if a subsequent manual examination was negative and no active movements were observed following HWS. The incidence of pigs with activity during hot-water spraying (PWA) was restricted to two abattoirs (B: 0.25%; D: 0.02%; A, C, E: 0.00%). PWA showed movements of facial muscles (88%), mouth opening (78%), righting reflex (63%), isolated leg movements (35%) and vocalization (4%). The manual examination was positive in 71% of PWA (corneal/dazzle reflex: 67%/53%, nasal septum pinch: 33%), whereas all inactive pigs tested negative (P99.9% in either case. Any positive manual findings as well as any respiratory activity were instantly terminated using a penetrating captive bolt. Active movements triggered by the shot were shown to be an indicator for SOL (P<0.001). Video analyses revealed that spontaneous movements (SM) following sticking were present in 100% of PWA as opposed to 3.1% in pigs without such activity (controls). Results for different categories of SM in PWA v. controls were as follows: 100% v. 2.6% for mouth opening, 16.0% v. 0.1% for righting reflex and 22.0% v. 0.9% for isolated leg movements (all P<0.001). First mouth opening after sticking was observed later in PWA (28±24 v. 10±7 s), but mouth openings were observed for a longer period of time (141±44 v. 27±25 s) (both P<0.001). PWA with shorter mouth-opening intervals showed higher movement intensities during HWS and more positive manual findings (P<0.05). We conclude that HWS is a promising test for SOL. SM and sustained mouth opening in particular are indicators for compromised animal welfare and affected pigs should be shot by captive bolt.

Health activism in Cape Town: a case study of the Health Workers Society.

PubMed

Pick, W; Claassen, J W B; Le Grange, C A; Hussey, G D

2012-03-02

The Health Workers Society (HWS), founded in 1980, was one of several progressive health organisations that fought for a democratic health system in South Africa. We document the sociopolitical context within which it operated and some of its achievements. HWS, many of whose members were staff and students of the University of Cape Town (UCT), provided a forum for debate on health-related issues, politics and society, and worked closely with other organisations to oppose the apartheid state's health policies and practices. They assisted with the formation of the first dedicated trade union for all healthcare workers and were one of the first to pioneer the primary healthcare approach in an informal settlement in Cape Town.

α-(Substituted-phenoxyacetoxy)-α-heterocyclylmethylphosphonates: synthesis, herbicidal activity, inhibition on pyruvate dehydrogenase complex (PDHc), and application as postemergent herbicide against broadleaf weeds.

PubMed

He, Hong-Wu; Peng, Hao; Wang, Tao; Wang, Chubei; Yuan, Jun-Lin; Chen, Ting; He, Junbo; Tan, Xiaosong

2013-03-13

Pyruvate dehydrogenase complex (PDHc) is the site of action of a new class of herbicides. On the basis of the previous work for O,O'-dimethyl α-(substituted-phenoxyacetoxy)alkylphosphonates (I), further synthetic modifications were made by introducing a fural and a thienyl group to structure I. A series of α-(substituted-phenoxyacetoxy)-α-heterocyclylmethylphosphonate derivatives (II) were synthesized as potential inhibitors of PDHc. The postemergent activity of the title compounds II was evaluated in greenhouse experiments. The in vitro efficacy of II against PDHc was also examined. Compounds II with fural as R(3) and 2,4-dichloro as X and Y showed significant herbicidal activity and effective inhibition against PDHc from plants. O,O'-Dimethyl α-(2,4-dichlorophenoxyacetoxy)-α-(furan-2-yl)methylphosphonate II-17 had higher inhibitory potency against PDHc from Pisum sativum than against PDHc from Oryza sativa in vitro and was most effective against broadleaf weeds at 50 and 300 ai g/ha. II-17 was safe for maize and rice even at the dose of 900-1200 ai g/ha. Field trials at different regions in China showed that II-17 (HWS) could control a broad spectrum of broad-leaved and sedge weeds at the rate of 225-375 ai g/ha for postemergent applications in maize fields. II-17 (HWS) displayed potential utility as a selective herbicide.

Exploring the influence of trust relationships on motivation in the health sector: a systematic review.

PubMed

Okello, Dickson R O; Gilson, Lucy

2015-03-31

Dedicated and motivated health workers (HWs) play a major role in delivering efficient and effective health services that improve patients' experience of health care. Growing interest in HW motivation has led to a global focus on pay for performance strategies, but less attention has been paid to nurturing intrinsic motivation. Workplace trust relationships involve fair treatment and respectful interactions between individuals. Such relationships enable cooperation among HWs and their colleagues, supervisors, managers and patients and may act as a source of intrinsic motivation. This paper presents findings from a qualitative systematic review of empirical studies providing evidence on HW motivation, to consider what these studies suggest about the possible influence of workplace trust relationships over motivation. Five electronic databases were searched for articles reporting research findings about HW motivation for various cadres published in the 10-year period 2003 to 2013 and with available full free text in the English language. Data extraction involved consideration of the links between trust relationships and motivation, by identifying how studies directly or indirectly mention and discuss relevant factors. Twenty-three articles from low- and middle-income countries and eight from high-income countries that met predetermined quality and inclusion criteria were appraised and subjected to thematic synthesis. Workplace trust relationships with colleagues, supervisors and managers, employing organisation and patients directly and indirectly influence HW motivation. Motivational factors identified as linked to trust include respect; recognition, appreciation and rewards; supervision; teamwork; management support; autonomy; communication, feedback and openness; and staff shortages and resource inadequacy. To the authors' knowledge, this is the first systematic review on trust and motivation in the health sector. Evidence indicates that workplace trust relationships encourage social interactions and cooperation among HWs, have impact on the intrinsic motivation of HWs and have consequences for retention, performance and quality of care. Human resource management and organisational practices are critical in sustaining workplace trust and HW motivation. Research and assessment of the levels of motivation and factors that encourage workplace trust relationships should include how trust and motivation interact and operate for retention, performance and quality of care.

Use of RDTs to improve malaria diagnosis and fever case management at primary health care facilities in Uganda.

PubMed

Kyabayinze, Daniel J; Asiimwe, Caroline; Nakanjako, Damalie; Nabakooza, Jane; Counihan, Helen; Tibenderana, James K

2010-07-12

Early and accurate diagnosis of malaria followed by prompt treatment reduces the risk of severe disease in malaria endemic regions. Presumptive treatment of malaria is widely practised where microscopy or rapid diagnostic tests (RDTs) are not readily available. With the introduction of artemisinin-based combination therapy (ACT) for treatment of malaria in many low-resource settings, there is need to target treatment to patients with parasitologically confirmed malaria in order to improve quality of care, reduce over consumption of anti-malarials, reduce drug pressure and in turn delay development and spread of drug resistance. This study evaluated the effect of malaria RDTs on health workers' anti-malarial drug (AMD) prescriptions among outpatients at low level health care facilities (LLHCF) within different malaria epidemiological settings in Uganda. All health workers (HWs) in 21 selected intervention (where RDTs were deployed) LLHF were invited for training on the use RDTs. All HWs were trained to use RDTs for parasitological diagnosis of all suspected malaria cases irrespective of age. Five LLHCFs with clinical diagnosis (CD only) were included for comparison. Subsequently AMD prescriptions were compared using both a 'pre-post' and 'intervention-control' analysis designs. In-depth interviews of the HWs were conducted to explore any factors that influence AMD prescription practices. A total of 166,131 out-patient attendances (OPD) were evaluated at 21 intervention LLHCFs. Overall use of RDTs resulted in a 38% point reduction in AMD prescriptions. There was a two-fold reduction (RR 0.62, 95% CI 0.55-0.70) in AMD prescription with the greatest reduction in the hypo-endemic setting (RR 0.46 95% CI 0.51-0.53) but no significant change in the urban setting (RR1.01, p-value=0.820). Over 90% of all eligible OPD patients were offered a test. An average of 30% (range 25%-35%) of the RDT-negative fever patients received AMD prescriptions. When the test result was negative, children under five years of age were two to three times more likely (OR 2.6 p-value<0.001) to receive anti-malarial prescriptions relative to older age group. Of the 63 HWs interviewed 92% believed that a positive RDT result confirmed malaria, while only 49% believed that a negative RDT result excluded malaria infection. Use of RDTs resulted in a 2-fold reduction in anti-malarial drug prescription at LLHCFs. The study demonstrated that RDT use is feasible at LLHCFs, and can lead to better targetting of malaria treatment. Nationwide deployment of RDTs in a systematic manner should be prioritised in order to improve fever case management. The process should include plans to educate HWs about the utility of RDTs in order to maximize acceptance and uptake of the diagnostic tools and thereby leading to the benefits of parasitological diagnosis of malaria.

The role of chronic psychosocial stress in explaining racial differences in stress reactivity and pain sensitivity

PubMed Central

Gordon, Jennifer L.; Johnson, Jacqueline; Nau, Samantha; Mechlin, Beth; Girdler, Susan S.

2016-01-01

Objective To examine the role of psychosocial factors in mediating the relationship between African American (AA) race and both increased pain sensitivity and blunted stress reactivity. Methods Participants included 133 AA and non-Hispanic White (nHW) individuals (mean (SD) age = 37 (9)) matched for age, sex and socioeconomic status. Participants underwent mental stress testing (Trier Social Stress Test) while cardiovascular, hemodynamic, and neuroendocrine reactivity were measured. Participants completed questionnaires assessing potential sources of psychosocial stress and were tested for pain responses to cold pain and the temporal summation of heat pulses. Mediation analyses were used to determine the extent to which exposure to psychosocial stress accounted for the observed racial differences in stress reactivity and pain. Results Chronic stress exposure and reactivity to mental stress was largely similar among AAs and nHWs; however, AAs exhibited heightened pain to both cold (p = .012) and heat (p = .004). Racial differences in the relationship between stress reactivity and pain were also observed: while greater stress reactivity was associated with decreased pain among nHWs, reactivity was either unrelated to or even positively associated with pain among AAs (e.g. r = −.21 among nHWs and r = .41 among AAs for stroke volume reactivity and cold pressor intensity). Adjusting for minor racial differences in chronic psychosocial stress did not change these findings. Conclusion Accounting for psychosocial factors eliminated racial differences in stress reactivity but not racial differences in sensitivity to experimental pain tasks. Increased exposure to chronic stress may not explain AAs’ increased pain sensitivity in laboratory settings. PMID:27669431

Extractability, plant yield and toxicity thresholds for boron in compost

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brinton, W.F.; Evans, E.; Blewett, C.

Boron (B) is a trace element essential to crop growth in small soil concentrations (0.2-1.5ppm), yet may produce plant toxicity symptoms readily as the amount in the soil solution increases over 2ppm. Our study examined commercial compost made with coal fly-ash used to prepare growing media for cultivars of varying sensitivity (corn, beans, cucumber, peas). We examined total vs. extractable boron content and relate final visual symptoms of B-toxicity to yields and tissue concentrations. Visual toxicity effects included tip burn (corn), leaf mottling and necrosis (beans and peas) and leaf mottling and cupping (cucumbers). Fly ash added to compost increasedmore » hot-water soluble (HWS) B in proportion to rate and in dependence on pH, with 30% and 10% of total-B expressed as HWS-B at a media pH of 6 and 7.5, respectively. Biomass for bean and cucumber was significantly reduced by 45 to 55%, respectively, by addition of 33% fly-ash compost to growing media (28ppm total-B) while plant tissue-B increased by 6- to 4-fold, respectively. Economic yield depressions in compost media are evident for all crops and appeared at levels of HWS-B in compost media exceeding 5 ppm. The study underscores the need for careful management of exogenous factors that may be present in composts and suggests detailed understanding of media-pH and cultivar preferences may be required in preparation of growing media in order to reduce potential negative growth effects.« less

The Role of Chronic Psychosocial Stress in Explaining Racial Differences in Stress Reactivity and Pain Sensitivity.

PubMed

Gordon, Jennifer L; Johnson, Jacqueline; Nau, Samantha; Mechlin, Beth; Girdler, Susan S

To examine the role of psychosocial factors in mediating the relationship between African American (AA) race and both increased pain sensitivity and blunted stress reactivity. Participants included 133 AA and non-Hispanic white (nHW) individuals (mean [SD] age, 37 [9]) matched for age, sex, and socioeconomic status. Participants underwent mental stress testing (Trier Social Stress Test) while cardiovascular, hemodynamic, and neuroendocrine reactivity were measured. Participants completed questionnaires assessing potential sources of psychosocial stress and were tested for pain responses to cold pain and the temporal summation of heat pulses. Mediation analyses were used to determine the extent to which exposure to psychosocial stress accounted for the observed racial differences in stress reactivity and pain. Chronic stress exposure and reactivity to mental stress was largely similar among AAs and nHWs; however, AAs exhibited heightened pain to both cold (p = .012) and heat (p = .004). Racial differences in the relationship between stress reactivity and pain were also observed: while greater stress reactivity was associated with decreased pain among nHWs, reactivity was either unrelated to or even positively associated with pain among AAs (e.g., r = -.21 among nHWs and r = .41 among AAs for stroke volume reactivity and cold pressor intensity). Adjusting for minor racial differences in chronic psychosocial stress did not change these findings. Accounting for psychosocial factors eliminated racial differences in stress reactivity but not racial differences in sensitivity to experimental pain tasks. Increased exposure to chronic stress may not explain AAs' increased pain sensitivity in laboratory settings.

Residues of pharmaceutical products in recycled organic manure produced from sewage sludge and solid waste from livestock and relationship to their fermentation level.

PubMed

Motoyama, Miki; Nakagawa, Shuhei; Tanoue, Rumi; Sato, Yuri; Nomiyama, Kei; Shinohara, Ryota

2011-07-01

In recent years, sludge generated in sewage treatment plants (STPs) and solid waste from livestock being utilized is useful for circulation of nourishment in farmlands as recycled organic manure (ROM). In this study, we determined the residue levels and patterns of 12 pharmaceutical products generated by human activity in the ROMs produced from human waste sludge (HWS), sewage sludge (SS), cattle manure (CM), poultry manure (PM), swine manure (SM) and horse manure (HM). The kind and number of pharmaceutical products detected in ROMs were different. Fluoroquinolones (FQs) were detected at high levels in HWS and SS samples. In addition, the detection frequency and concentration levels of sulfonamides (SAs) in PM and SM were high. Moreover, high concentrations of chlortetracycline (CTC) were found in only SM. These differences reflect specific adherence adsorption of the pharmaceutical products to different livestock and humans. Moreover, it was found that the concentrations of pharmaceutical products and fermentation levels of ROMs had significant positive correlation (r=0.41, p=0.024). When the fermentation test of ROM was conducted in a rotary fermentor in a lab scale test, the residue levels of pharmaceutical products decreased effectively except carbamazepine (CBZ). The rates of decrease were in the case of tetracyclines (TCs): 85-92%, FQs: 81-100%, erythromycine: 67%, SAs: 79-95%, trimethoprim: 86% and CBZ: 37% by 30 d. Pharmaceutical products that can be decomposed by fermentation process at the lowest impact of residual antibiotic activities may therefore be considered as environmentally friendly medicines. Copyright © 2011 Elsevier Ltd. All rights reserved.

Disentangling the impacts of heat wave magnitude, duration and timing on the structure and diversity of sessile marine assemblages

PubMed Central

Yunnie, Anna L.E.; Vance, Thomas; Widdicombe, Stephen

2015-01-01

Extreme climatic events, including heat waves (HWs) and severe storms, influence the structure of marine and terrestrial ecosystems. Despite growing consensus that anthropogenic climate change will increase the frequency, duration and magnitude of extreme events, current understanding of their impact on communities and ecosystems is limited. Here, we used sessile invertebrates on settlement panels as model assemblages to examine the influence of HW magnitude, duration and timing on marine biodiversity patterns. Settlement panels were deployed in a marina in southwest UK for ≥5 weeks, to allow sufficient time for colonisation and development of sessile fauna, before being subjected to simulated HWs in a mesocosm facility. Replicate panel assemblages were held at ambient sea temperature (∼17 °C), or +3 °C or +5 °C for a period of 1 or 2 weeks, before being returned to the marina for a recovery phase of 2–3 weeks. The 10-week experiment was repeated 3 times, staggered throughout summer, to examine the influence of HW timing on community impacts. Contrary to our expectations, the warming events had no clear, consistent impacts on the abundance of species or the structure of sessile assemblages. With the exception of 1 high-magnitude long-duration HW event, warming did not alter not assemblage structure, favour non-native species, nor lead to changes in richness, abundance or biomass of sessile faunal assemblages. The observed lack of effect may have been caused by a combination of (1) the use of relatively low magnitude, realistic heat wave treatments compared to previous studies (2), the greater resilience of mature adult sessile fauna compared to recruits and juveniles, and (3) the high thermal tolerance of the model organisms (i.e., temperate fouling species, principally bryozoans and ascidians). Our study demonstrates the importance of using realistic treatments when manipulating climate change variables, and also suggests that biogeographical context may influence community-level responses to short-term warming events, which are predicted to increase in severity in the future. PMID:25834773

The degree of premature hair graying as an independent risk marker for coronary artery disease: a predictor of biological age rather than chronological age.

PubMed

Kocaman, Sinan Altan; Çetin, Mustafa; Durakoğlugil, Murtaza Emre; Erdoğan, Turan; Çanga, Aytun; Çiçek, Yüksel; Doğan, Sıtkı; Şahin, Ismail; Şatıroğlu, Omer; Bostan, Mehmet

2012-09-01

Age is the most important and uncorrectable coronary risk factor at the moment. The concept of measuring aging biologically rather than only chronologically may be of importance in clinical practice. Hair graying is the most apparent sign of biological aging in humans, yet its mechanism is largely unknown. Today, it is known that cardiovascular risk factors (CVRFs), especially in combination, cause premature atherosclerosis. In our opinion, premature hair graying or whitening may represent early atherosclerotic changes as a surrogate of host response to the CVRFs. In this study, we planned to investigate the relationship of hair graying with CVRFs and coronary atherosclerotic burden in order to determine whether it is an independent marker for coronary artery disease (CAD). The current study has a cross-sectional observational design. Two hundred and thirteen men who underwent coronary angiography with a suspicion of CAD were enrolled in the study. The patients were evaluated in terms of age, demographical properties and the CVRFs. Hair whitening score (HWS) was defined according to extent of gray/white hairs (1: pure black; 2: black>white; 3: black=white; 4: white>black; 5: pure white). Coronary atherosclerotic burden was assessed by the Gensini score. Analyses were performed in age-matched normal coronary arteries (NCA) and CAD groups. Linear and logistic regression analyses were used for the multivariate analyses of independent variables associated with hair greying. The CVRFs were higher in CAD group. Hair whitening score (2.7 ± 1.3 vs. 3.3 ± 1.2, p=0.002), hair losing score (1.2 ± 0.9 vs. 1.5 ± 1.0, p=0.038) and xanthelasma rate (24% vs. 45%, p=0.013) were also significantly different between NCA and CAD groups. Age (p<0001), Gensini score (p<0.001) and coronary severity score (p=0.001) were higher in the categories of increased HWS. In multiple logistic regression analysis, only diabetes mellitus (OR: 3.240, 95% CI: [1.017-10.319], p=0.047), low-density lipoprotein cholesterol, (OR: 1.014, 95%CI: [1.001-1.027], p=0.029) and HWS (OR: 1.513, 95% CI: [1.054-2.173], p=0.025) were independently related to presence of CAD. Age (p<0.001), family history of CAD (p=0.004), hyperlipidemia (p=0.02) and serum creatinine levels (p=0.019) were found as independent predictors of hair graying. In our study, we found that the degree of gray/white hairs is related to extent of CAD. Our findings also suggested that hair graying is a risk marker for CAD independent of age and other traditional risk factors. Biological age may be important in determining total risk of patients. During assessment of cumulative CVRF effects on human body, presence of biological aging signs may be useful in identifying individuals with increased risk of cardiovascular disease.

Aerial medical evacuation of health workers with suspected Ebola virus disease in Guinea Conakry-interest of a negative pressure isolation pod-a case series.

PubMed

Dindart, Jean-Michel; Peyrouset, Olivier; Palich, Romain; Bing, Abdoul; Kojan, Richard; Barbe, Solenne; Harouna, Souley; Blackwell, Nikki

2017-03-11

We report 4 cases of Health Workers (HW) suspected of having contracted Ebola Virus Disease (EVD), transported from the Alliance for International Medical Action (ALIMA) Ebola Treatment Centre (ETC) in N'Zerekore, Guinea to the Treatment Centre for Carers run by the medical corps of the French army in Conakry, the capital of Guinea, which was established on 17 January 2015 and closed on 7 July 2015. In total more than 500 HWs have died from EVD since the epidemic began. This mortality has had significant effects on the ability of local services to respond appropriately to the disaster. The HWs were transported by air in the "Human Stretcher Transit Isolator-Total Containment (Oxford) Limited" (HSTI-TCOL) negative pressure isolation pod. Medical evacuation of patients with suspected, potentially fatal, infectious diseases is feasible with the use of a light isolator for patients without critical dysfunctions.

Improving Human Resources for Health means Retaining Health-Workers: Application of the WHO-Recommendations for the Retention of Health-Workers in Rural Northern-Nigeria.

PubMed

Afenyadu, Godwin Y; Adegoke, Adetoro A; Findley, Sally

2017-01-01

Nigeria is one of 57 countries with critical shortage of health workers (HWs). Strategies to increase and equitably distribute HWs are critical to the achievement of Health Millennium/Sustainable Development Goals. We describe how three Northern Nigeria states adapted World Health Organisation (WHO)-recommended incentives to attract, recruit, and retain midwives. Secondary analysis of data from two surveys assessing midwife motivation, retention, and attrition in Northern Nigeria; and expert consultations. Midwives highlighted financial and non-financial incentives as key factors in their decisions to renew their contracts. Their perspectives informed the consensus positions of health managers, policymakers and heads of institutions, and led to the adaptation of the WHO recommendations into appropriate state-specific incentive packages. The feedback from midwives combined with an expert consultation approach allowed stakeholders to consider and use available evidence to select appropriate incentive packages that offer the greatest potential for helping to address inadequate numbers of rural midwives.

Cerebral activations during viewing of food stimuli in adult patients with acquired structural hypothalamic damage: a functional neuroimaging study.

PubMed

Steele, C A; Powell, J L; Kemp, G J; Halford, J C G; Wilding, J P; Harrold, J A; Kumar, S V D; Cuthbertson, D J; Cross, A A; Javadpour, M; MacFarlane, I A; Stancak, A A; Daousi, C

2015-09-01

Obesity is common following hypothalamic damage due to tumours. Homeostatic and non-homeostatic brain centres control appetite and energy balance but their interaction in the presence of hypothalamic damage remains unknown. We hypothesized that abnormal appetite in obese patients with hypothalamic damage results from aberrant brain processing of food stimuli. We sought to establish differences in activation of brain food motivation and reward neurocircuitry in patients with hypothalamic obesity (HO) compared with patients with hypothalamic damage whose weight had remained stable. In a cross-sectional study at a University Clinical Research Centre, we studied 9 patients with HO, 10 age-matched obese controls, 7 patients who remained weight-stable following hypothalamic insult (HWS) and 10 non-obese controls. Functional magnetic resonance imaging was performed in the fasted state, 1 h and 3 h after a test meal, while subjects were presented with images of high-calorie foods, low-calorie foods and non-food objects. Insulin, glucagon-like peptide-1, Peptide YY and ghrelin were measured throughout the experiment, and appetite ratings were recorded. Mean neural activation in the posterior insula and lingual gyrus (brain areas linked to food motivation and reward value of food) in HWS were significantly lower than in the other three groups (P=0.001). A significant negative correlation was found between insulin levels and posterior insula activation (P=0.002). Neural pathways associated with food motivation and reward-related behaviour, and the influence of insulin on their activation may be involved in the pathophysiology of HO.

The interrelationship between sleep and depression: a secondary analysis of a randomized controlled trial on mind-body-spirit intervention.

PubMed

Ji, Xiao Wen; Chan, Celia H Y; Lau, Bobo H P; Chan, Jessie S M; Chan, Cecilia L W; Chung, Ka-Fai

2017-01-01

To conduct a secondary analysis of a randomized controlled trial (RCT) that aims to understand the mediating effects embedded in a mind-body-spirit intervention for sleep and mood disturbances. 126 adults with mild to moderate depression and subjective sleep disturbance, defined as Center for Epidemiologic Studies Depression Scale (CESD) scores from 10 to 34 and Pittsburgh Sleep Quality Index (PSQI) score > 5, participated in a waitlist-controlled RCT of an integrative mind-body-spirit intervention (I-BMS). Holistic well-being scale (HWS), a measure of the state of affliction and equanimity in mind, body and spirit, was included as a possible mediator. Data was collected at baseline and three-month follow-up. Mediation analyses were adopted to examine the pathways leading to sleep and mood improvements. After adjustments of baseline severities, changes in depressive symptoms partially mediated the effect of I-BMS on nighttime symptoms of insomnia (95% CI: 0.12-0.96), while exerting a full mediating effect on daytime symptoms of insomnia (95% CI: 0.14-0.64). The effect of I-BMS on mood was mediated by daytime symptoms of insomnia and spiritual orientation, but not by nighttime symptoms of insomnia (95% CI: 0.93-4.62). A bidirectional relationship was found between sleep disturbances and depressive symptoms following a mind-body-spirit intervention. The relationship between daytime symptoms and depressive symptoms was especially strong. Of the HWS variables, spiritual orientation was the only significant mediator of mood improvement following I-BMS. Our findings suggest that efforts to optimize the treatment of comorbid sleep disturbances and depression are needed, especially the treatment of daytime impairments along with sleep and mood disruptions. Copyright © 2016 Elsevier B.V. All rights reserved.

Organised colorectal cancer screening in Lampang Province, Thailand: preliminary results from a pilot implementation programme

PubMed Central

Khuhaprema, Thiravud; Sangrajrang, Suleeporn; Lalitwongsa, Somkiat; Chokvanitphong, Vanida; Raunroadroong, Tawarat; Ratanachu-ek, Tawee; Muwonge, Richard; Lucas, Eric; Wild, Christopher; Sankaranarayanan, Rengaswamy

2014-01-01

Objective Colorectal cancer (CRC) is the third-most and fifth-most common cancer in men and women, in Thailand. The increasing CRC incidence and mortality can be reduced by screening and treating adenomas and early cancers. A pilot CRC screening programme using immunochemical faecal occult blood testing (iFOBT) and colonoscopy for test-positives were implemented through the routine Government Health Services in Lampang Province, to inform the acceptability, feasibility and scaling-up of screening in Thailand. This report describes the implementation, coverage and performance indicators of this project. Design A target population aged 50–65 years was informed about and invited face to face to undergo CRC screening by community health workers (HWs). The HWs provided faecal sample collection kits and participants brought their samples to one of the primary health units or community hospitals where nurses performed iFOBT. iFOBT-positive persons were referred for colonoscopy at the Lampang cancer hospital, and endoscopic polypectomy/biopsies were performed according to the colonoscopic findings. Those with confirmed CRC received appropriate treatment. Results Of the 127 301 target population, 62.9% were screened using iFOBT between April 2011 and November 2012. Participation was higher among women (67.8%) than men (57.8%) and lower in 50–54 year-old persons than in 60–65-year-olds. Of those screened, 873 (1.1%) were found positive; positivity was higher in men (1.2%) than in women (1.0%). To date 627 (72.0%) iFOBT-positive persons have had colonoscopy in which 3.7% had CRC and 30.6% had adenomas. Conclusions The successful implementation of the pilot CRC screening with satisfactory process measures indicate the feasibility of scaling-up organised CRC screening through existing health services in Thailand. PMID:24435889

Vitamin D deficiency intensifies deterioration of risk factors, such as male sex and absence of vision, leading to increased postural body sway.

PubMed

Krause, Matthias; Anschütz, Wilma; Vettorazzi, Eik; Breer, Stefan; Amling, Michael; Barvencik, Florian

2014-01-01

Due to inconsistent findings, the influence of vitamin D on postural body sway (PBS) is currently under debate. This study evaluated the impact of vitamin D on PBS with regards to different foot positions and eye opening states in community-dwelling older individuals. In a cross-sectional study, we assessed PBS in 342 older individuals (264 females [average age (± SD): 68.3 ± 9.0 years], 78 males [65.7 ± 9.6 years]). A detailed medical history and vitamin D level were obtained for each individual. Fall risk was evaluated using the New York-Presbyterian Fall Risk Assessment Tool (NY PFRA). PBS parameters (area, distance, velocity, frequency) were evaluated on a pressure plate with feet in closed stance (CS) or hip-width stance (HWS), open eyes and closed eyes. Statistical analysis included logarithmic mixed models for repeated measures with the MIXED model procedure to test the influence of vitamin D (categorized in <10 μg/l, 10-20 μg/l, 21-30 μg/l, >30 μg/l), foot position, eye opening state, age, sex and frequency of physical activity on PBS. Vitamin D was not an independent risk factor for falls experienced in the last 12 months. Nonetheless, PBS was higher in patients with vitamin D deficiency (<10 μg/l) in HWS (A/P p=0.028 and area p=0.037). Additionally, vitamin D deficiency intensified the deleterious effects of male sex (distance p=0.002) and absence of vision (area p<0.001) on PBS. Independent risk factors for increased PBS like male sex and absence of vision are additionally compromised by vitamin D deficiency. Copyright © 2013 Elsevier B.V. All rights reserved.

CANCER MORTALITY AMONG UNITED STATES COUNTIES WITH HAZARDOUS WASTE SITES AND SOLE SOURCE DRINKING WATER CONTAMINATION

EPA Science Inventory

Since the late 1950's more than 750 million tons of toxic wastes have been discarded in an estimated 30,000 to 50,000 hazardous waste sies (HWS). he uncontrolled discarding of chemical wastes creates the potential for risks to human health. tilizing the National Priorities Listin...

The Concomitant Use of Diuretics, Non-Steroidal Anti-Inflammatory Drugs, and Angiotensin-Converting Enzyme Inhibitors or Angiotensin Receptor Blockers (Triple Whammy), Extreme Heat, and In-Hospital Acute Kidney Injury in Older Medical Patients.

PubMed

Mangoni, Arduino A; Kholmurodova, Feruza; Mayner, Lidia; Hakendorf, Paul; Woodman, Richard J

2017-11-01

We investigated whether the concomitant use of diuretics, non-steroidal anti-inflammatory drugs, and angiotensin-converting enzyme inhibitors/angiotensin receptor blockers (triple whammy, TW) predicts in-hospital acute kidney injury (AKI) and whether admission during recorded periods of extreme heat influences this association. We retrospectively collected data on patient characteristics and use of TW/non-TW drugs on admission, AKI (increase in serum creatinine ≥ 27 µmol/l either within the first 48 h of admission or throughout hospitalization, primary outcome), length of stay (LOS), and mortality (secondary outcomes) in medical patients ≥65 years admitted (1) during five consecutive heat waves (HWs) between 2007 and 2009 (n = 382) or (2) either before or after each HW, matched for HW period, age, and admission day of the week (non-HW, controls, n = 1339). Number of TW and non-TW drugs, co-morbidities, number of daily admissions, incidence of in-hospital AKI, LOS, and mortality were similar in the HW and non-HW groups. After adjusting for clinical and demographic confounders, logistic regression showed that TW use did not predict AKI within 48 h of admission either during non-HW periods (OR 0.79, 95% CI 0.34-1.83, P = 0.58) or during HWs (OR 1.02, 95% CI 0.21-2.97, P = 0.97). Similar results were observed when AKI was captured throughout hospitalization. TW use did not predict LOS or mortality irrespective of environmental temperature on admission. TW use on admission did not predict in-hospital AKI, LOS, or mortality in older medical patients admitted either during periods of normal environmental temperature or during HWs.

Stress-induced suppression of neuropeptide Y-induced hunger in anorexic chicks involves corticotrophin-releasing factor signalling and the paraventricular nucleus of the hypothalamus.

PubMed

Wang, J; Yi, J; Siegel, P B; Cline, M A; Gilbert, E R

2017-12-01

The Virginia lines of chickens have been selected for low (LWS) or high (HWS) juvenile body weight and have different severities of anorexia and obesity, respectively. The LWS that are exposed to stressors at hatch are refractory to neuropeptide Y (NPY)-induced food intake and the objective of the present study was to determine the underlying mechanisms. Chicks were exposed to a stressor (-20°C for 6 minutes and 22°C and delayed access to food for 24 hours) after hatching and the hypothalamic nuclei, including the lateral hypothalamus (LH), paraventricular nucleus (PVN), ventromedial hypothalamus (VMH) and arcuate nucleus (ARC), were collected 5 days later. In LWS but not HWS, stress exposure up-regulated corticotrophin-releasing factor (CRF), CRF receptor subtypes 1 and 2 (CRFR1 and CRFR2, respectively), melanocortin receptor 4 and urocortin 3 in the PVN, as well as CRFR2 mRNA in the VMH and ARC. In LWS, stress exposure was also associated with greater NPY and NPY receptor subtype 5 mRNA in the ARC and PVN, respectively, as well as decreased agouti-related peptide mRNA in the ARC. In HWS, stress exposure was associated with increased CRFR1 and decreased cocaine- and amphetamine-regulated transcript in the ARC and PVN, respectively. Refractoriness of the food intake response to NPY in LWS may thus result from the over-riding anorexigenic tone in the PVN associated with CRF signalling. Indeed, the orexigenic effect of NPY was restored when LWS were injected with a CRF receptor antagonist, astressin, before stress exposure. The results of the present study provide insights into the molecular basis of eating disorders and suggest that CRF signalling in the PVN may exacerbate the anorexic phenotype in the presence of environmental stressors. © 2017 British Society for Neuroendocrinology.

Socioeconomic inequity in health care utilization, Iran.

PubMed

Mohammadbeigi, Abolfazl; Hassanzadeh, Jafar; Eshrati, Babak; Rezaianzadeh, Abbas

2013-09-01

Reducing poor-rich inequities in health is one of the priorities of both national and international organizations and is also one of the main challenges of health sectors in Iran. Since, in the view of policy making, quantifying the size of inequity in health care utilization (HCU) is a prerequisite for achieving this goal, the current study aimed to determine and compare the socioeconomic inequity in HCU by concentration (C) index and odds ratio (OR). A total of 758 households, consisting of 2,131 subjects who were aged 15 or older, were involved in this cross-sectional study, and their data were gathered through interviews. Household economic index (HEI) was created by the factor analysis from the asset data. The C index and OR were used as measures to determine the overall inequity in HCU according to sex (male/female), living area (urban/rural), insurance, and types of HCU (general physician [GP], specialist, and Health Workers [HWs]). The overall rate of HCU was 66.4%. The rates of using GP, specialist care, and HW care were 21.4%, 21.6% and 21.8%, respectively. The overall inequity in HCU was equal to 0.05 (95% confidence interval; -0.069 to 0.165). The C indexes in HCU, according to the subgroups of HCU, were measured as 0.11 (0.09-0.12) for GP, 0.115 (0.01-0.13) for specialist and -0.065 (-0.08 to -0.05) for HWs. Although the rate of utilization increased from poor to rich quintiles, the inequity regarding sex and living area was also low and non-significant. People with higher HEI used more specialist and GP care, while people with lower HEI used more HW care. The inequity in HCU was low and non-significant in different quintiles of males, females, urban and rural, as well as those who were insured. Copyright © 2013 Ministry of Health, Saudi Arabia. Published by Elsevier Ltd. All rights reserved.

Transmitting the sum of all fears: Iranian nuclear threat salience among offspring of Holocaust survivors.

PubMed

Shrira, Amit

2015-07-01

Many Israelis are preoccupied with the prospect of a nuclear-armed Iran, frequently associating it with the danger of annihilation that existed during the Holocaust. The current article examined whether offspring of Holocaust survivors (OHS) are especially preoccupied and sensitive to the Iranian threat, and whether this susceptibility is a part of their increased general image of actual and potential threats, defined as the hostile world scenario (HWS). Study 1 (N = 106) showed that relative to comparisons, OHS reported more preoccupation with the Iranian nuclear threat. Moreover, the positive relationship between the salience of the Iranian threat and symptoms of anxiety was stronger among OHS. Study 2 (N = 450) replicated these findings, while focusing on the Iranian nuclear threat salience and symptoms of psychological distress. It further showed that OHS reported more negative engagement with the HWS (i.e., feeling that surrounding threats decrease one's sense of competence), which in turn mediated their increased preoccupation with the Iranian threat. The results suggest that intergenerational transmission of the Holocaust trauma includes heightened preoccupation with and sensitivity to potential threats of annihilation, and that the specific preoccupation with threats of annihilation reflects a part of a more general preoccupation with surrounding threats. (c) 2015 APA, all rights reserved).

Health facility-based data on women receiving sulphadoxine-pyrimethamine during pregnancy in Tanzania: lessons to learn from a cross-sectional survey in Mkuranga and Mufindi districts and other national survey reports

PubMed Central

2014-01-01

Background A study of health facility (HF) data on women receiving sulphadoxine-pyrimethamine (SP) for intermittent preventive treatment of malaria during pregnancy (IPTp) was carried out at antenatal care clinics in Mkuranga and Mufindi districts. Methods A review of health management information system (HMIS) registers, interviews with health-care workers (HWs) and district and national level malaria control program managers corroborated by inter-temporal assessment through observations at HF levels. Statistical data were analyzed in Excel and interpreted in triangulation with qualitative data from interviews and observations. Results Data indicated that IPTp doses administered to women were inadequate and partly inconsistent. HMIS registers lacked space for IPT records, forcing HWs to manipulate their record-keeping. The proportion/number of IPTp recipients in related to the supply of SP for free delivery, to women’s attendance behaviours, showed variation by quarter and year of reporting. Conclusion It is impossible to achieve rational health service planning when the HMIS is weak. Whilst it is acknowledged that the HMIS is already overloaded, concerted measures are urgently needed to accommodate data on new interventions and other vertical programs if malaria programs are to achieve their goals. PMID:24433529

[Effects of residue management and fertilizer application mode on soil organic carbon pools in an oasis cotton region.

PubMed

Zhang, Peng Peng; Liu, Yan Jie; Pu, Xiao Zhen; Zhang, Guo Juan; Wang, Jin; Zhang, Wang Feng

2016-11-18

To reveal the regulation mechanisms of agricultural management practices on soil organic carbon (SOC) pools and provide scientific basis for improving soil productivity and formulating agricultural fixed carbon and reducing discharge measures, we monitored the changes of SOC pools and organic carbon fractions in an oasis cotton field under different residue management and fertilizer application modes. A split-plot experimental design was used with differing residue management including residue incorporation (S) and residue removing (NS) in the main plots and differing fertilizer application modes including no fertilizer (CK), NPK fertilizer (NPK), organic manure (OM) and NPK fertilizer plus organic manure (NPK+OM) in the subplot. The results showed that fertilization and residue incorporation significantly increased SOC pool, soil organic carbon (C T ), labile carbon (C L ), microbial biomass carbon (C MB ), water-soluble organic carbon (C WS ), hot-water-soluble organic carbon (C HWS ), accumulative amount of soil organic carbon mineralization (C TM ) and carbon management index (CMI). The SOC pool was increased by 20.6% by residue incorporation compared to residue removing. SOC pools were increased by 7.8%, 29.5% and 37.7% in NPK, OM and NPK+OM treatments compared to CK, respectively. The contents of C T , C L , C MB , C WS and C HWS under different fertilization treatments were shown as NPK+OM>OM>NPK>CK. C TM was increased by 5.9% by residue incorporation compared to residue removing and C TM was increased by 32.7%, 59.5% and 97.3% in NPK, OM and NPK+OM treatments compared to CK, respectively. There was a significant correlation between CMI and C T , C MB , C L , C WS , C HWS , C TM , C pool and C sequestration. Therefore, we concluded that CMI is an important index for evaluating the effect of agricultural management practices on soil quality. In order to construct high-standard oasis farmland in arid region and develop cotton production, we should consider adopting reasonable agricultural management practices (i.e. combining residue incorporation with NPK fertilizer plus organic manure), which could increase the content of SOC, organic carbon fractions and soil fertility, promote soil carbon sequestration, and help the efficient use of agricultural resources and sustainable deve-lopment.

Side-by-Side Testing of Water Heating Systems: Results from the 2013–2014 Evaluation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Colon, Carlos

2017-07-01

The Florida Solar Energy Center (FSEC) completed a fourth year-long evaluation on residential hot water heating systems in a laboratory environment (east central Florida, hot-humid climate). The evaluation studied the performance of five hot water systems (HWS) plus a reference baseline system for each fuel, (i.e., electric and natural gas). Electric HWS consisted of two residential electric heat pump water heaters (HPWHs, 60 and 80 gallons), a solar thermal system using a polymer absorber (glazed) collector with 80-gallon storage and a duplicate 50-gallon standard electric water heater with added cap and wrap insulation. Baseline performance data were collected from amore » standard 50-gallon electric water heater of minimum code efficiency to compare energy savings. Similarly, a standard 40-gallon upright vented natural gas water heater served as baseline for the natural gas fuel category. The latter, having a larger jacket diameter [18 in., with an energy factor (EF) of 0.62] with increased insulation, replaced a former baseline (17 in. diameter, EF = 0.59) that served during three previous testing rotations (2009–2013). A high-efficiency, condensing natural gas hybrid water heater with 27-gallon buffered tank was also tested and compared against the gas baseline. All systems underwent testing simultaneously side-by-side under the criteria specified elsewhere in this report.« less

Side-by-Side Testing of Water Heating Systems: Results from the 2013–2014 Evaluation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Colon, Carlos

The Florida Solar Energy Center (FSEC) completed a fourth year-long evaluation on residential hot water heating systems in a laboratory environment (east central Florida, hot-humid climate). The evaluation studied the performance of five hot water systems (HWS) plus a reference baseline system for each fuel, (i.e., electric and natural gas). Electric HWS consisted of two residential electric heat pump water heaters (HPWHs, 60 and 80 gallons), a solar thermal system using a polymer absorber (glazed) collector with 80-gallon storage and a duplicate 50-gallon standard electric water heater with added cap and wrap insulation. Baseline performance data were collected from amore » standard 50-gallon electric water heater of minimum code efficiency to compare energy savings. Similarly, a standard 40-gallon upright vented natural gas water heater served as baseline for the natural gas fuel category. The latter, having a larger jacket diameter [18 in., with an energy factor (EF) of 0.62] with increased insulation, replaced a former baseline (17 in. diameter, EF = 0.59) that served during three previous testing rotations (2009–2013). A high-efficiency, condensing natural gas hybrid water heater with 27-gallon buffered tank was also tested and compared against the gas baseline. All systems underwent testing simultaneously side-by-side under the criteria specified elsewhere in this report.« less

Health worker performance in rural health organizations in low- and middle-income countries: do organizational factors predict non-task performance?

PubMed

Jayasuriya, Rohan; Jayasinghe, Upali W; Wang, Qian

2014-07-01

Health worker (HW) performance is a critical issue facing many low- and middle-income countries (LMICs). The aim of this study was to test the effects of factors in the work environment, such as organizational culture and climate, on HW non-task performance in rural health work settings in a LMIC. The data for the study is from a sample of 963 HWs from rural health centres (HCs) in 16 of the 20 provinces in Papua New Guinea. The reliability and validity of measures for organizational citizenship behaviour (OCB), counterproductive work behaviour (CWB) and work climate (WC) were tested. Multilevel linear regression models were used to test the relationship of individual and HC level factors with non-task performance. The survey found that 62 per cent of HCs practised OCB "often to always" and 5 percent practised CWB "often to always". Multilevel analysis revealed that WC had a positive effect on organizational citizenship behaviour (OCB) and a negative effect on CWB. The mediation analyses provided evidence that the relationship between WC and OCB was mediated through CWB. Human resource policies that improve WC in rural health settings would increase positive non-task behaviour and improve the motivation and performance of HWs in rural settings in LMICs. Copyright © 2014 Elsevier Ltd. All rights reserved.

Structural trends for celestite (SrSO[subscript 4]), anglesite (PbSO[subscript 4]), and barite (BaSO[subscript 4]): Confirmation of expected variations within the SO[subscript 4] groups

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antao, Sytle M.

2012-05-10

The crystal structures of the isostructural orthorhombic sulfates celestite (SrSO{sub 4}), anglesite (PbSO{sub 4}), and barite (BaSO{sub 4}) were refined by Rietveld methods using synchrotron high-resolution powder X-ray diffraction (HRPXRD) data. Their structural model was refined in space group Pbnm. The unit-cell parameters are a = 6.87032(3), b = 8.36030(5), c = 5.34732(1) {angstrom}, and V = 307.139(3) {angstrom}{sup 3} for SrSO{sub 4}; a = 6.95802(1), b = 8.48024(3), c = 5.39754(1) {angstrom}, and V = 318.486(1) {angstrom}{sup 3} for PbSO{sub 4}; and a = 7.15505(1), b = 8.88101(3), c = 5.45447(1) {angstrom}, and V = 346.599(1) {angstrom}{sup 3} formore » BaSO{sub 4}. The average [12] distances are 2.827(1), 2.865(1), and 2.953(1) {angstrom} for SrSO{sub 4}, PbSO{sub 4}, and BaSO{sub 4}, respectively, and their corresponding average [4] distances are 1.480(1), 1.477(3), and 1.471(1) {angstrom}. The geometrical features of the SO{sub 4} and MO{sub 12} polyhedra become more symmetrical from SrSO{sub 4} to BaSO{sub 4}. Across the series, the a, b, and c parameters vary non-linearly with increasing V. The radii of the M{sup 2+} cations, rM, [12], and [4] distances vary linearly with V. These structural trends arise from the effective size of the M{sup 2+} cation (rM: Sr < Pb < Ba) that is coordinated to 12 O atoms.« less

Crown Ether Complexes of Alkali-Metal Chlorides from SO2.

PubMed

Reuter, Kirsten; Rudel, Stefan S; Buchner, Magnus R; Kraus, Florian; von Hänisch, Carsten

2017-07-18

The structures of alkali-metal chloride SO 2 solvates (Li-Cs) in conjunction with 12-crown-4 or 1,2-disila-12-crown-4 show strong discrepancies, despite the structural similarity of the ligands. Both types of crown ethers form 1:1 complexes with LiCl to give [Li(1,2-disila-12-crown-4)(SO 2 Cl)] (1) and [Li(12-crown-4)Cl]⋅4 SO 2 (2). However, 1,2-disila-12-crown-4 proved unable to coordinate cations too large for the cavity diameter, for example, by the formation of sandwich-type complexes. As a result, 12-crown-4 reacts exclusively with the heavier alkali-metal chlorides NaCl, KCl and RbCl. Compounds [Na(12-crown-4) 2 ]Cl⋅4 SO 2 (3) and [M(12-crown-4) 2 (SO 2 )]Cl⋅4 SO 2 (4: M=K; 5: M=Rb) all showed S-coordination to the chloride ions through four SO 2 molecules. Compounds 4 and 5 additionally exhibit the first crystallographically confirmed non-bridging O,O'-coordination mode of SO 2 . Unexpectedly, the disila-crown ether supports the dissolution of RbCl and CsCl in the solvent and gives the homoleptic SO 2 -solvated alkali-metal chlorides [MCl⋅3 SO 2 ] (6: M=Rb; 7: M=Cs), which incorporate bridging μ-O,O'-coordinating moieties and the unprecedented side-on O,O'-coordination mode. All compounds were characterised by single-crystal X-ray diffraction. The crown ether complexes were additionally studied by using NMR spectroscopy, and the presence of SO 2 at ambient temperature was revealed by IR spectroscopy of the neat compounds. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structures of M2(SO2)6B12F12 (M = Ag or K) and Ag2(H2O)4B12F12: Comparison of the Coordination of SO2 versus H2O and of B12F122- versus Other Weakly Coordinating Anions to Metal Ions in the Solid State.

PubMed

Malischewski, Moritz; Peryshkov, Dmitry V; Bukovsky, Eric V; Seppelt, Konrad; Strauss, Steven H

2016-12-05

The structures of three solvated monovalent cation salts of the superweak anion B 12 F 12 2- (Y 2- ), K 2 (SO 2 ) 6 Y, Ag 2 (SO 2 ) 6 Y, and Ag 2 (H 2 O) 4 Y, are reported and discussed with respect to previously reported structures of Ag + and K + with other weakly coordinating anions. The structures of K 2 (SO 2 ) 6 Y and Ag 2 (SO 2 ) 6 Y are isomorphous and are based on expanded cubic close-packed arrays of Y 2- anions with M(OSO) 6 + complexes centered in the trigonal holes of one expanded close-packed layer of B 12 centroids (⊙). The K + and Ag + ions have virtually identical bicapped trigonal prism MO 6 F 2 coordination spheres, with M-O distances of 2.735(1)-3.032(2) Å for the potassium salt and 2.526(5)-2.790(5) Å for the silver salt. Each M(OSO) 6 + complex is connected to three other cationic complexes through their six μ-SO 2 -κ 1 O,κ 2 O' ligands. The structure of Ag 2 (H 2 O) 4 Y is unique [different from that of K 2 (H 2 O) 4 Y]. Planes of close-packed arrays of anions are offset from neighboring planes along only one of the linear ⊙···⊙···⊙ directions of the close-packed arrays, with [Ag(μ-H 2 O) 2 Ag(μ-H 2 O) 2 )] ∞ infinite chains between the planes of anions. There are two nearly identical AgO 4 F 2 coordination spheres, with Ag-O distances of 2.371(5)-2.524(5) Å and Ag-F distances of 2.734(4)-2.751(4) Å. This is only the second structurally characterized compound with four H 2 O molecules coordinated to a Ag + ion in the solid state. Comparisons with crystalline H 2 O and SO 2 solvates of other Ag + and K + salts of weakly coordinating anions show that (i) N[(SO 2 ) 2 (1,2-C 6 H 4 )] - , BF 4 - , SbF 6 - , and Al(OC(CF 3 ) 3 ) 4 - coordinate much more strongly to Ag + than does Y 2- , (ii) SnF 6 2- coordinates somewhat more strongly to K + than does Y 2- , and (iii) B 12 Cl 12 2- coordinates to K + about the same as, if not slightly weaker than, Y 2- .

The crystal structure of tin sulphate, SnSO[subscript 4], and comparison with isostructural SrSO[subscript 4], PbSO[subscript 4], and BaSO[subscript 4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antao, Sytle M.

2012-10-23

The crystal structure of tin (II) sulphate, SnSO{sub 4}, was obtained by Rietveld refinement using synchrotron high-resolution powder X-ray diffraction (HRPXRD) data. The structure was refined in space group Pbnm. The unit-cell parameters for SnSO{sub 4} are a = 7.12322(1), b = 8.81041(1), c = 5.32809(1) {angstrom}, and V = 334.383(1) {angstrom}{sup 3}. The average [12] distance is 2.9391(4) {angstrom}. However, the Sn{sup 2+} cation has a pyramidal [3]-coordination to O atoms and the average [3] = 2.271(1) {angstrom}. If Sn is considered as [12]-coordinated, SnSO{sub 4} has a structure similar to barite, BaSO{sub 4}, and its structuralmore » parameters are intermediate between those of BaSO{sub 4} and PbSO{sub 4}. The tetrahedral SO{sub 4} group has an average [4] = 1.472(1) {angstrom} in SnSO{sub 4}. Comparing SnSO{sub 4} with the isostructural SrSO{sub 4}, PbSO{sub 4}, and BaSO{sub 4}, several well-defined trends are observed. The radii, rM, of the M{sup 2+}(=Sr, Pb, Sn, and Ba) cations and average distances vary linearly with V because of the effective size of the M{sup 2+} cation. Based on the trend for the isostructural sulphates, the average [12] distance is slightly longer than expected because of the lone pair of electrons on the Sn{sup 2+} cation.« less

Immediate effects of an artificial change in hoof angulation on the dorsal metacarpophalangeal joint angle and cross-sectional areas of both flexor tendons.

PubMed

Hagen, Jenny; Kojah, Kaid; Geiger, Michael; Vogel, Mandy

2018-06-16

Corrective shoeing is used to change hoof angulation with the intention to influence the angulation of the digital joints to reduce strain on associated tendons. The objective of this study is to examine how gradual changes in hoof angulation affect the dorsal metacarpophalangeal joint (DMPJ) angulation and cross-sectional areas (CSAs) of the deep digital flexor tendon (DDFT) and superficial digital flexor tendon (SDFT) concerning the individual toe conformation. Forelimbs of 30 horses were examined barefoot and equipped with 5°, 10° and 20° toe wedges (TWs) and heel wedges (HWs). Phalangeal angulation and lengths were measured in lateromedial radiographs of the digit. CSAs of both flexor tendons was calculated in sonographic images. Significant effects on the DMPJ and CSA of the DDFT/SDFT were measured with 10° and 20° HWs or 20° TWs. Both flexor tendons showed increasing CSA after heel elevation. Significant interindividual variations occurred. Phalangeal angulation and length influenced the responsivity of the parameters to a changed hoof angulation. Significant impact of corrective shoeing on the DMPJ and flexor tendons is related to a distinct change in hoof orientation and varies with individual toe conformation. Similar response of the DDFT and SDFT to raised and lowered hoof orientation needs further investigation for a more specific application of therapeutic shoeing. © British Veterinary Association (unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Polymorphism in Bi2(SO4)3

NASA Astrophysics Data System (ADS)

Subban, Chinmayee V.; Rousse, Gwenaëlle; Courty, Matthieu; Barboux, Philippe; Tarascon, Jean-Marie

2014-12-01

A new polymorph of Bi2(SO4)3 was prepared by reaction of LiBiO2 with H2SO4 and its crystal structure was solved from X-ray powder diffraction. This new polymorph crystallizes in C2/c space group with lattice parameters a = 17.3383(3) Å, b = 6.77803(12) Å, c = 8.30978(13) Å, β = 101.4300(12)°. Bi2(SO4)3 presents a layered structure made of SO4 sulfate groups and signs of stereochemically active Bi3+ lone pairs. The new Bi2(SO4)3 absorbs water to form Bi2(H2O)2(SO4)2(OH)2 through an intermediate Bi2O(OH)2SO4 phase, and the transition is reversible when heated under vacuum.

Self-lubricating Al-WS2 composites for efficient and greener tribological parts.

PubMed

Niste, Vlad Bogdan; Ratoi, Monica; Tanaka, Hiroyoshi; Xu, Fang; Zhu, Yanqiu; Sugimura, Joichi

2017-11-07

Due to their mechanical and physical properties, aluminium alloys possess wide potential in the automotive industry, particularly in hot reciprocating applications such as pistons for diesel and petrol engines. WS 2 particle-reinforced composites could bring further improvements by reducing friction and wear between moving parts. Reducing friction improves efficiency by lowering energy/fuel use, ultimately leading to lower greenhouse gas emissions, while antiwear properties can prolong component life. This study compares for the first time the tribological performance of powder metallurgy-consolidated Al composites reinforced with either IF- or 2H-WS 2 particles, so as to elucidate their mechanism of action in test conditions similar to those encountered in engine applications. The composites were tested in lubricated reciprocating contacts against AISI52100 steel balls and the impact of WS 2 could be seen at both 25 and 100 °C. The reduced friction and wear at ambient temperature is due to the predominantly physical mechanism of action of WS 2 , while the best antiwear performance is measured at elevated (standard operating engine) temperatures that promote the chemical reaction of WS 2 with the aluminium matrix. The investigation focused on studying the wear tracks/scars and the tribofilms generated on the composite and ball with optical profilometry, SEM, XPS and Auger spectroscopy.

Neutron scattering studies of K3H(SO4)2 and K3D(SO4)2: the particle-in-a-box model for the quantum phase transition.

PubMed

Fillaux, François; Cousson, Alain

2012-08-21

In the crystal of K(3)H(SO(4))(2) or K(3)D(SO(4))(2), dimers SO(4)···H···SO(4) or SO(4)···D···SO(4) are linked by strong centrosymmetric hydrogen or deuterium bonds whose O···O length is ≈2.50 Å. We address two open questions. (i) Are H or D sites split or not? (ii) Is there any structural counterpart to the phase transition observed for K(3)D(SO(4))(2) at T(c) ≈ 85.5 K, which does not exist for K(3)H(SO(4))(2)? Neutron diffraction by single-crystals at cryogenic or room temperature reveals no structural transition and no resolvable splitting of H or D sites. However, the width of the probability densities suggest unresolved splitting of the wavefunctions suggesting rigid entities H(L1/2)-H(R1/2) or D(L1/2)-D(R1/2) whose separation lengths are l(H) ≈ 0.16 Å or l(D) ≈ 0.25 Å. The vibrational eigenstates for the center of mass of H(L1/2)-H(R1/2) revealed by inelastic neutron scattering are amenable to a square-well and we suppose the same potential holds for D(L1/2)-D(R1/2). In order to explain dielectric and calorimetric measurements of mixed crystals K(3)D((1-ρ))H(ρ)(SO(4))(2) (0 ≤ ρ ≤ 1), we replace the classical notion of order-disorder by the quantum notion of discernible (e.g., D(L1/2)-D(R1/2)) or indiscernible (e.g., H(L1/2)-H(R1/2)) components depending on the separation length of the split wavefunction. The discernible-indiscernible isostructural transition at finite temperatures is induced by a thermal pure quantum state or at 0 K by ρ.

Health warnings promote healthier dietary decision making: Effects of positive versus negative message framing and graphic versus text-based warnings.

PubMed

Rosenblatt, Daniel H; Bode, Stefan; Dixon, Helen; Murawski, Carsten; Summerell, Patrick; Ng, Alyssa; Wakefield, Melanie

2018-08-01

Food product health warnings have been proposed as a potential obesity prevention strategy. This study examined the effects of text-only and text-and-graphic, negatively and positively framed health warnings on dietary choice behavior. In a 2 × 5 mixed experimental design, 96 participants completed a dietary self-control task. After providing health and taste ratings of snack foods, participants completed a baseline measure of dietary self-control, operationalized as participants' frequency of choosing healthy but not tasty items and rejecting unhealthy yet tasty items to consume at the end of the experiment. Participants were then randomly assigned to one of five health warning groups and presented with 10 health warnings of a given form: text-based, negative framing; graphic, negative framing; text, positive framing; graphic, positive framing; or a no warning control. Participants then completed a second dietary decision making session to determine whether health warnings influenced dietary self-control. Linear mixed effects modeling revealed a significant interaction between health warning group and decision stage (pre- and post-health warning presentation) on dietary self-control. Negatively framed graphic health warnings promoted greater dietary self-control than other health warnings. Negatively framed text health warnings and positively framed graphic health warnings promoted greater dietary self-control than positively framed text health warnings and control images, which did not increase dietary self-control. Overall, HWs primed healthier dietary decision making behavior, with negatively framed graphic HWs being most effective. Health warnings have potential to become an important element of obesity prevention. Copyright © 2018 Elsevier Ltd. All rights reserved.

Interaction of sulfur dioxide with titanium-carbide nanoparticles and surfaces: A density functional study

NASA Astrophysics Data System (ADS)

Liu, Ping; Rodriguez, José A.

2003-11-01

In the control of environmental pollution, metal carbides are potentially useful for trapping and destroying sulfur dioxide (SO2). In the present study, the density functional theory was employed to study the surface structures and electronic properties of the adsorbed SO2 on titanium carbides: metcar Ti8C12, nanocrystal Ti14C13, and a bulk TiC(001) surface. The geometries and orientations of SO2 were fully optimized on all these substrates. Our calculations show that, in spite of the high C/Ti ratio and C2 groups, metcar Ti8C12 exhibits extremely high activity towards SO2. The S-O bonds of SO2 spontaneously break on Ti8C12. The products of the decomposition reaction (S, O) interact simultaneously with Ti and C sites. The C atoms are not simple spectators, and their participation in the dissociation of SO2 is a key element for the energetics of this process. Nanocrystal Ti14C13 also displays a strong interaction with SO2. Although the dissociation of SO2 on Ti14C13 cannot proceed as easily as that on Ti8C12, it could occur by thermal activation even at very low temperature. SO2 is weakly bonded with the bulk TiC(001) surface. By thermal activation the dissociation of SO2 on a TiC(001) surface may also take place but it should be much more difficult than that on Ti14C13. Therefore, we suggest that the carbide nanoparticles (Ti8C12 and Ti14C13) should have special chemical activity towards SO2 removal associated with their "magic" structures.

Modification of WS2 nanosheets with controllable layers via oxygen ion irradiation

NASA Astrophysics Data System (ADS)

Song, Honglian; Yu, Xiaofei; Chen, Ming; Qiao, Mei; Wang, Tiejun; Zhang, Jing; Liu, Yong; Liu, Peng; Wang, Xuelin

2018-05-01

As one kind of two-dimensional materials, WS2 nanosheets have drawn much attention with different kinds of research methods. Yet ion irradiation method was barely used for WS2 nanosheets. In this paper, the structure, composition and optical band gap (Eg) of the multilayer WS2 films deposited by chemical vapor deposition (CVD) method on sapphire substrates before and after oxygen ion irradiation with different energy and fluences were studied. Precise tailored layer-structures and a controllable optical band gap of WS2 nanosheets were achieved after oxygen ion irradiation. The results shows higher energy oxygen irradiation changed the shape from triangular shaped grains to irregular rectangle shape but did not change 2H-WS2 phase structure. The intensity of E2g1 (Г) and A1g (Г) modes decreased and have small shifts after oxygen ion irradiation. The peak frequency difference between the E2g1 (Г) and A1g (Г) modes (Δω) decreased after oxygen ion irradiation, and this result indicates the number of layers decreased after oxygen ion irradiation. The Eg decreased with the increase of the energy and the fluence of oxygen ions. The number of layers, thickness and optical band gap changed after ion irradiation with different ion fluences and energies. The results proposed a new strategy for precise control of multilayer nanosheets and demonstrated the high applicability of ion irradiation in super-capacitors, field effect transistors and other applications.

Investigating the effect of graphene nanoplatelets on the thermal conductivity of KAl(SO4)2 · 12H2O

NASA Astrophysics Data System (ADS)

Sun, Mingjie; Liu, Liqiang; Ma, Fukun; Jing, Min; Cui, Kaixuan; Lin, Liangkan

2018-04-01

This article, taking phase change material (PCM) aluminum potassium sulfate dodecahydrate (KAl(SO4)2 · 12H2O) as the object of study, researches the effects of graphene nanoplatelets (GN) on the thermal conductivity of KAl(SO4)2 · 12H2O. Correlated analysis shows that KAl(SO4)2 · 12H2O can be combined with GN to form KAl(SO4)2 · 12H2O/GN composites. The thermal conductivity of KAl(SO4)2 · 12H2O/GN composites improves significantly with the increase of GN contents. When the content of GN up to 2.5 wt%, the thermal conductivity of the composites is 1.311 W/m · k, increasing by 120% compared with the pure KAl(SO4)2 · 12H2O, the thermal storage time reduces by 31.9%. Meanwhile, GN can improve the undercooling of KAl(SO4)2 · 12H2O. When the content of GN is 2.5 wt%, the minimum undercooling is 31.1 °C, reducing by 28.5% compared with the pure KAl(SO4)2 · 12H2O. X-ray diffractometry (XRD) analysis shows that the crystal structure of KAl(SO4)2 · 12H2O is basically unchanged with the composite of GN after circulation. In general, GN have a great effect on improving the thermal conductivity of KAl(SO4)2 · 12H2O and have a good application prospect in the field of phase change thermal storage.

Structural and thermodynamic insights into β-1,2-glucooligosaccharide capture by a solute-binding protein in Listeria innocua.

PubMed

Abe, Koichi; Sunagawa, Naoki; Terada, Tohru; Takahashi, Yuta; Arakawa, Takatoshi; Igarashi, Kiyohiko; Samejima, Masahiro; Nakai, Hiroyuki; Taguchi, Hayao; Nakajima, Masahiro; Fushinobu, Shinya

2018-06-08

β-1,2-Glucans are bacterial carbohydrates that exist in cyclic or linear forms and play an important role in infections and symbioses involving Gram-negative bacteria. Although several β-1,2-glucan-associated enzymes have been characterized, little is known about how β-1,2-glucan and its shorter oligosaccharides (Sop n s) are captured and imported into the bacterial cell. Here, we report the biochemical and structural characteristics of the Sop n -binding protein (SO-BP, Lin1841) associated with the ATP-binding cassette (ABC) transporter from the Gram-positive bacterium Listeria innocua Calorimetric analysis revealed that SO-BP specifically binds to Sop n s with a degree of polymerization of 3 or more, with K d values in the micromolar range. The crystal structures of SO-BP in an unliganded open form and in closed complexes with tri-, tetra-, and pentaoligosaccharides (Sop 3-5 ) were determined to a maximum resolution of 1.6 Å. The binding site displayed shape complementarity to Sop n , which adopted a zigzag conformation. We noted that water-mediated hydrogen bonds and stacking interactions play a pivotal role in the recognition of Sop 3-5 by SO-BP, consistent with its binding thermodynamics. Computational free-energy calculations and a mutational analysis confirmed that interactions with the third glucose moiety of Sop n s are significantly responsible for ligand binding. A reduction in unfavorable changes in binding entropy that were in proportion to the lengths of the Sop n s was explained by conformational entropy changes. Phylogenetic and sequence analyses indicated that SO-BP ABC transporter homologs, glycoside hydrolases, and other related proteins are co-localized in the genomes of several bacteria. This study may improve our understanding of bacterial β-1,2-glucan metabolism and promote the discovery of unidentified β-1,2-glucan-associated proteins. © 2018 by The American Society for Biochemistry and Molecular Biology, Inc.

Phase transformation of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} and its disordered crystal structure at 1073 K

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kurokawa, Daisuke; R and D Center, Taiheiyo Cement Corporation, Chiba 285-8655; Takeda, Seiya

The phase transformation of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} and the crystal structure of its high-temperature phase were investigated by differential thermal analysis, temperature-dependent Raman spectroscopy and high-temperature X-ray powder diffraction (CuKα{sub 1}). We determined the starting temperature of the orthorhombic-to-cubic transformation during heating (=711 K) and that of the reverse transformation during cooling (=742 K). The thermal hysteresis was negative (=−31 K), suggesting the thermoelasticity of the transformation. The space group of the high temperature phase is I4{sup ¯}3m with the unit-cell dimensions of a=0.92426(2) nm and V=0.78955(2) nm{sup 3} (Z=2) at 1073 K. The initial structural model wasmore » derived by the direct methods and further refined by the Rietveld method. The final structural model showed the orientational disordering of SO{sub 4} tetrahedra. The maximum-entropy method-based pattern fitting method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. At around the transformation temperature during heating, the vibrational spectra, corresponding to the Raman-active SO{sub 4} internal stretching mode, showed the continuous and gradual change in the slope of full width at half maximum versus temperature curve. This strongly suggests that the orthorhombic-to-cubic phase transformation would be principally accompanied by the statistical disordering in orientation of the SO{sub 4} tetrahedra, without distinct dynamical reorientation. - Graphical abstract: (Left) Three-dimensional electron-density distributions of the SO{sub 4} tetrahedron with the split-atom model, and (right) a bird's eye view of electron densities on the plane parallel to (111). - Highlights: • Crystal structure of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} at 1073 K is determined by powder XRD. • The atom arrangements are represented by the split-atom model. • The MPF method is used to confirm the validity of the model. • The phase transition is accompanied by orientational disordering of SO{sub 4} tetrahedra.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Avdontceva, Margarita S.; Zolotarev, Andrey A.; Krivovichev, Sergey V., E-mail: s.krivovichev@spbu.ru

High-temperature phase transition of synthetic kogarkoite, Na{sub 3}SO{sub 4}F, has been studied by high-temperature X-ray powder and single-crystal diffraction. The temperature of the phase transition can be estimated as 112.5±12.5 °C. The low-temperature phase, α-Na{sub 3}SO{sub 4}F, at 293 K, is monoclinic, P2{sub 1}/m, a=18.065(3), b=6.958(1), c=11.446(1) Å, β=107.711(1)°, Z=12. The structure contains thirteen symmetrically independent Na sites with coordination numbers varying from 6 to 8, and six independent S sites. The high-temperature β-phase at 423 K is rhombohedral, R-3m, a=6.94(1), c=24.58(4) Å, Z=9. The crystal structure of both polymorphs of Na{sub 3}SO{sub 4}F can be described as a 9Rmore » antiperovskite polytype based upon triplets of face-sharing [FNa{sub 6}] octahedra linked into a three-dimensional framework by sharing corners. In the α-modification, the SO{sub 4} tetrahedra are completely ordered and located in the framework cavities. In the β-modification, there are only two symmetrically independent Na atoms in the structure. The main difference between the structures of the α- and β-phases is the degree of ordering of the SO{sub 4} tetrahedra: in the α-modification, they are completely ordered, whereas, in the β-modification, the complete disorder is observed, which is manifested in a number of low-occupied O sites around fully occupied S sites. The phase transition is therefore has an order–disorder character and is associated with the decrease of structural complexity measured as an information content per unit cell [577.528 bits for the low- (α) and 154.830 bits for the high- (β) temperature modifications]. - Graphical abstract: High-temperature phase transition of synthetic kogarkoite, Na{sub 3}SO{sub 4}F, revealed the existence of the monoclinic-to-rhombohedral phase transition at 112.5±12.5 °C. The phase transition has an order–disorder character and is associated with the decrease of structural complexity. - Highlights: • Phase transition in Na{sub 3}SO{sub 4}F (kogarkoite) has an order–disorder character. • Antiperovskite framework of F-centered octahedra has a high stability. • Information-based structural complexity decreases across the phase transition.« less

Pedestrian detection from thermal images: A sparse representation based approach

NASA Astrophysics Data System (ADS)

Qi, Bin; John, Vijay; Liu, Zheng; Mita, Seiichi

2016-05-01

Pedestrian detection, a key technology in computer vision, plays a paramount role in the applications of advanced driver assistant systems (ADASs) and autonomous vehicles. The objective of pedestrian detection is to identify and locate people in a dynamic environment so that accidents can be avoided. With significant variations introduced by illumination, occlusion, articulated pose, and complex background, pedestrian detection is a challenging task for visual perception. Different from visible images, thermal images are captured and presented with intensity maps based objects' emissivity, and thus have an enhanced spectral range to make human beings perceptible from the cool background. In this study, a sparse representation based approach is proposed for pedestrian detection from thermal images. We first adopted the histogram of sparse code to represent image features and then detect pedestrian with the extracted features in an unimodal and a multimodal framework respectively. In the unimodal framework, two types of dictionaries, i.e. joint dictionary and individual dictionary, are built by learning from prepared training samples. In the multimodal framework, a weighted fusion scheme is proposed to further highlight the contributions from features with higher separability. To validate the proposed approach, experiments were conducted to compare with three widely used features: Haar wavelets (HWs), histogram of oriented gradients (HOG), and histogram of phase congruency (HPC) as well as two classification methods, i.e. AdaBoost and support vector machine (SVM). Experimental results on a publicly available data set demonstrate the superiority of the proposed approach.

Sodium intercalation in the phosphosulfate cathode NaFe2(PO4)(SO4)2

NASA Astrophysics Data System (ADS)

Ben Yahia, Hamdi; Essehli, Rachid; Amin, Ruhul; Boulahya, Khalid; Okumura, Toyoki; Belharouak, Ilias

2018-04-01

The compound NaFe2(PO4)(SO4)2 is successfully synthesized via a solid state reaction route and its crystal structure is determined using powder X-ray diffraction data. NaFe2(PO4)(SO4)2 phase is also characterized by cyclic voltammetry, galvanostatic cycling and electrochemical impedance spectroscopy. NaFe2(PO4)(SO4)2 crystallizes with the well-known NASICON-type structure. SAED and HRTEM experiments confirm the structural model, and no ordering between the PO4-3 and SO4-2 polyanions is detected. The electrochemical tests indicate that NaFe2(PO4)(SO4)2 is a 3 V sodium intercalating cathode. The electrical conductivity is relatively low (2.2 × 10-6 Scm-1 at 200 °C) and the obtained activation energy is ∼0.60eV. The GITT experiments indicate that the diffusivity values are in the range of 10-11-10-12 cm2/s within the measured sodium concentrations.

X-ray investigation of molten crystal hydrates H2SO4(nH2O) and HNO3(nH2O)

NASA Technical Reports Server (NTRS)

Romanova, A. V.; Skryshevskiy, A. F.

1979-01-01

Integral analysis of the intensity of the electron density distribution curve in molten crystal hydrates provided by X-ray analysis, permits the following conclusions on the structure of the complex SO and NO ions, and the short-range order in the structure of the solution. The SO4 ion in the solution has a tetrahedral structure with an S to O distance equal to 1.5 A. For the NO3 in the solution, a planar triangular shape is probable, with an N to O distance equal to 1.2 A. Preferential distances between each of the oxygens of the SO ion and the nearest molecules of water proved near to the corresponding distances in solid crystal hydrates. For an (H2SO4)(H2O) solution, the average number of water molecules surrounding each oxygen atom of the SO4 (--) ion was on the order of 1.3 molecules. Hence the preferential distances between the water molecules and the oxygen atoms of the SO ion, and the preference of their mutual position, correspond to the fixed position of these same elements of the structure in the solid crystal hydrate.

Mathematical model for calculation of the heat-hydraulic modes of heating points of heat-supplying systems

NASA Astrophysics Data System (ADS)

Shalaginova, Z. I.

2016-03-01

The mathematical model and calculation method of the thermal-hydraulic modes of heat points, based on the theory of hydraulic circuits, being developed at the Melentiev Energy Systems Institute are presented. The redundant circuit of the heat point was developed, in which all possible connecting circuits (CC) of the heat engineering equipment and the places of possible installation of control valve were inserted. It allows simulating the operating modes both at central heat points (CHP) and individual heat points (IHP). The configuration of the desired circuit is carried out automatically by removing the unnecessary links. The following circuits connecting the heating systems (HS) are considered: the dependent circuit (direct and through mixing elevator) and independent one (through the heater). The following connecting circuits of the load of hot water supply (HWS) were considered: open CC (direct water pumping from pipelines of heat networks) and a closed CC with connecting the HWS heaters on single-level (serial and parallel) and two-level (sequential and combined) circuits. The following connecting circuits of the ventilation systems (VS) were also considered: dependent circuit and independent one through a common heat exchanger with HS load. In the heat points, water temperature regulators for the hot water supply and ventilation and flow regulators for the heating system, as well as to the inlet as a whole, are possible. According to the accepted decomposition, the model of the heat point is an integral part of the overall heat-hydraulic model of the heat-supplying system having intermediate control stages (CHP and IHP), which allows to consider the operating modes of the heat networks of different levels connected with each other through CHP as well as connected through IHP of consumers with various connecting circuits of local systems of heat consumption: heating, ventilation and hot water supply. The model is implemented in the Angara data-processing complex. An example of the multilevel calculation of the heat-hydraulic modes of main heat networks and those connected to them through central heat point distribution networks in Petropavlovsk-Kamchatskii is examined.

“It means you are grounded” – caregivers’ perspectives on the rehabilitation of children with neurodisability in Malawi

PubMed Central

Paget, Amelia; Mallewa, Macpherson; Chinguo, Dorothy; Mahebere-Chirambo, Chawanangwa; Gladstone, Melissa

2016-01-01

Abstract Purpose: Rates of childhood disability are estimated to be high in African settings; however, services to provide information and support are limited. This study aims to explore perspectives and experiences of caregivers of children with disabilities (CWD) from acquired brain injury to inform the development of training packages for health-workers (HW) in hospital settings. Methods: The study was conducted in a tertiary hospital using qualitative methods. Fourteen in-depth interviews (IDIs) were conducted with parents/carers (PC), and 10 IDIs and 4 focus-group discussions (FGDs) with HW. Data were audio-recorded, transcribed, translated and analysed using thematic approaches. Results: HWs and PCs held varying perspectives on aetiology and prognosis for CWD. HWs raised concerns about impact on families, risks of neglect and abuse. Barriers to care and support included prioritisation of acute illness, lack of HW knowledge and confidence, stigma, poor communication, focus on physical disability, and poor availability of services. Among ideas for improvement, good communication and counselling was seen as a priority but not often achieved. Conclusion: A range of family, health service and wider contextual factors affect care for CWD. Training for HW should emphasise disability rights, access to services, a range of disabilities and specific training on counselling.Implications for RehabilitationTo create good training programmes for workers who manage children with neurodisability, workers’ views on their training needs, as well parents’ views of what feel they need to know most, must be taken into account.The need for training regarding communication skills is a priority for health-workers (HW), who manage children with neurodisability in Malawi and confidence in this area is likely to be vital in providing support for these families.Disability rights and inclusion should be imperative in any training programme for managing children with neurodisability in hospital settings.Even in low-resource settings such as Malawi, it is vital that the links between hospital management and the limited resources in the community are updated and maintained.

[{(Mo)Mo5O21(H2O)3(SO4)}12(VO)30(H2O)20]36-: a molecular quantum spin icosidodecahedron.

PubMed

Botar, Bogdan; Kögerler, Paul; Hill, Craig L

2005-07-07

Self-assembly of aqueous solutions of molybdate and vanadate under reducing, mildly acidic conditions results in a polyoxomolybdate-based {Mo72V30} cluster compound Na8K16(VO)(H2O)5[K10 subset{(Mo)Mo5O21(H2O)3(SO4)}12(VO)30(H2O)20].150H2O, 1, a quantum spin-based Keplerate structure.

Synthesis, structure and photoluminescence properties of amine-templated open-framework bismuth sulfates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marri, Subba R.; Behera, J.N., E-mail: jnbehera@niser.ac.in

2014-02-15

Two organically-templated bismuth sulfates of the compositions, [C{sub 6}N{sub 2}H{sub 14}] [Bi(SO{sub 4}){sub 2}(NO{sub 3})], (1) and [C{sub 4}N{sub 2}H{sub 12}]{sub 4}[Bi{sub 4}(SO{sub 4}){sub 10}(H{sub 2}O){sub 4}], (2), with open architecture have been synthesized and their structures determined by single crystal X-ray diffraction. 1 has a corrugated layered structure with 8-membered aperture wherein the SO{sub 4} tetrahedra and the BiO{sub 8} polyhedra join together to form (4, 4) net sheets of the metal centers while 2 has a three-dimensional structure possessing 8- and 12-membered channels. Both the compounds show good fluorescence properties exhibiting blue luminescence. Time-resolved fluorescence behavior of 1more » and 2 shows mean fluorescence life time of 0.9 and 1.0 ns, respectively. - Graphical abstract: Two open-framework bismuth sulfates with the layered and three-dimensional structures have been synthesized and characterized. Both the compounds show good fluorescence properties exhibiting blue luminescence. Display Omitted - Highlights: • Two organically-templated bismuth sulfates with open architecture have been synthesized and characterized. • One has a corrugated layered structure while the other one has a three-dimensional structure possessing channels. • They are novel in that open-framework three-dimensional main group metal sulfates are first to be reported. • They show good fluorescence properties exhibiting blue luminescence.« less

Achieving Standards in a Fiber Optic Mathematics Classroom.

ERIC Educational Resources Information Center

Zbiek, Rose Mary; Foletta, Gina M.

1995-01-01

In response to standards set by the National Council of Teachers of Mathematics, K-12 teachers were interviewed to investigate issues related to implementing standards in K-12 fiber optic mathematics classes. Issues include: achieving student-centered classrooms; incorporating technology into distance education; and structuring assessment so more…

Effect of chemical treatment on the electrochemical properties of Li1.2NixMn0.8-xO2 (x = 0.2 and 0.25) in lithium-ion batteries

NASA Astrophysics Data System (ADS)

Konishi, Hiroaki; Hirano, Tatsumi; Takamatsu, Daiko; Gunji, Akira; Feng, Xiaoliang; Furutsuki, Sho; Okumura, Takefumi; Terada, Shohei

2018-02-01

The effect of chemical treatment using (NH4)2SO4 on the electrochemical properties of Li1.2Ni0.2Mn0.6O2 and Li1.2Ni0.25Mn0.55O2 was investigated. The treatment was effective in improving the Coulombic efficiency and discharge capacity of a Li1.2Ni0.2Mn0.6O2 cathode, but treatment with too much (NH4)2SO4 degraded the cathode's electrochemical performance. The effect of (NH4)2SO4 treatment on the charge-discharge reaction mechanism of Li1.2Ni0.2Mn0.6O2 was investigated by evaluating reaction potential, particle configuration, and oxidation state of transition metal. The experimental results indicated that the changes in the electrochemical performance of the treated cathodes were attributed to the changes in the surface state and of the element contributing to the redox reaction. Treatment with an appropriate amount of (NH4)2SO4 also improved the electrochemical performance of the high-nickel-content lithium-rich layer-structured cathode material Li1.2Ni0.25Mn0.55O2.

SDG Fermion-Pair Algebraic SO(12) and Sp(10) Models and Their Boson Realizations

NASA Astrophysics Data System (ADS)

Navratil, P.; Geyer, H. B.; Dobes, J.; Dobaczewski, J.

1995-11-01

It is shown how the boson mapping formalism may be applied as a useful many-body tool to solve a fermion problem. This is done in the context of generalized Ginocchio models for which we introduce S-, D-, and G-pairs of fermions and subsequently construct the sdg-boson realizations of the generalized Dyson type. The constructed SO(12) and Sp(10) fermion models are solved beyond the explicit symmetry limits. Phase transitions to rotational structures are obtained also in situations where there is no underlying SU(3) symmetry.

Effect of CaCl2 on the property of an anionic surfactant monolayer formed at the air/water interface: a molecular dynamics study

NASA Astrophysics Data System (ADS)

Zhang, Tiantian; You, Jing; Yu, Jiliang; Fan, Chengcheng; Ma, Yunfei; Cui, Yanjie; Gao, Shanshan; Li, Yongbin; Hu, Songqing; Liu, Huiqin

2017-12-01

Molecular dynamics simulation had been carried out to investigate the influence of CaCl2 on the aggregation behaviour of sodium dodecyl polyoxyethylene sulfonate (A12E2SO3) at the air/water interface. First, structure properties of A12E2SO3 monolayer was studied by analyzing the snapshots of the configuration and density profiles of different components in A12E2SO3 systems. Results showed that Ca2+ could replace some Na+ to combine with the hydrophilic headgroups. Besides, the addition of CaCl2 could reduce the thickness of water layer at the interface. Second, the interactions between A12E2SO3 headgroups and water molecules were studied through calculating radial distribution functions (RDFs) between water molecules and the sulfonate group, as well as the oxyethyl group. Results revealed that Ca2+ could penetrate the hydration layer of the sulfonate group, but could not enter the first hydration layer of the oxygen ethyl group close to the sulfonate group. The addition of CaCl2 could make the degree of hydration more orderly and the thickness of hydration layer in the headgroups of A12E2SO3 molecules increase. Third, the property of interface double layer was studied through analyzing RDFs of the headgroups and counterions. Results showed that the addition of CaCl2 could not only reduce the interaction between the headgroups and the counterions, but also compress the thickness of the electric double layer in A12E2SO3 system.

Novel Guanidinium-Based Ionic Liquids for Highly Efficient SO2 Capture.

PubMed

Lu, Xiaoxing; Yu, Jing; Wu, Jianzhou; Guo, Yongsheng; Xie, Hujun; Fang, Wenjun

2015-06-25

The application of ionic liquids (ILs) for acidic gas absorption has long been an interesting and challenging issue. In this work, the ethyl sulfate ([C2OSO3](-)) anion has been introduced into the structure of guanidinium-based ILs to form two novel low-cost ethyl sulfate ILs, namely 2-ethyl-1,1,3,3-tetramethylguanidinium ethyl sulfate ([C2(2)(C1)2(C1)2(3)gu][C2OSO3]) and 2,2-diethyl-1,1,3,3-tetramethylguanidinium ethyl sulfate ([(C2)2(2)(C1)2(C1)2(3)gu][C2OSO3]). The ethyl sulfate ILs, together with 2-ethyl-1,1,3,3-tetramethylguanidinium bis(trifluoromethylsulfonyl)imide ([C2(2)(C1)2(C1)2(3)gu][NTf2]) and 2,2-diethyl-1,1,3,3-tetramethylguanidinium bis(trifluoromethylsulfonyl)imide ([(C2)2(2)(C1)2(C1)2(3)gu][NTf2]), are employed to evaluate the SO2 absorption and desorption performance. The recyclable ethyl sulfate ILs demonstrate high absorption capacities of SO2. At a low pressure of 0.1 bar and at 20 °C, 0.71 and 1.08 mol SO2 per mole of IL can be captured by [C2(2)(C1)2(C1)2(3)gu][C2OSO3] and [(C2)2(2)(C1)2(C1)2(3)gu][C2OSO3], respectively. The absorption enthalpy for SO2 absorption with [C2(2)(C1)2(C1)2(3)gu][C2OSO3] and [(C2)2(2)(C1)2(C1)2(3)gu][C2OSO3] are -3.98 and -3.43 kcal mol(-1), respectively. While those by [C2(2)(C1)2(C1)2(3)gu][NTf2] and [(C2)2(2)(C1)2(C1)2(3)gu][NTf2] turn out to be only 0.17 and 0.24 mol SO2 per mole of IL under the same conditions. It can be concluded that the guanidinium ethyl sulfate ILs show good performance for SO2 capture. Quantum chemistry calculations reveal nonbonded weak interactions between the ILs and SO2. The anionic moieties of the ILs play an important role in SO2 capture on the basis of the consistently experimental and computational results.

A remarkable member of the polyoxometalates: the eight-nickel-capped alpha-keggin polyoxoazonickelate.

PubMed

Dong, Lanjun; Huang, Rudan; Wei, Yongge; Chu, Wei

2009-08-17

The eight-nickel-capped polyoxoazonickelate, [Ni(20)(OH)(24)(MMT)(12)(SO(4))](NO(3))(2).6H(2)O (1; MMT = 2-mercapto-5-methyl-1,3,4-thiadiazole), has been synthesized, which has an alpha-Keggin structure with eight nickel caps. In this structure, the polyatom is the late transition metal Ni(II); the central heteroatom is S, and the organic terminal ligand becomes the primary part of the Keggin structure. This is a Keplerate-type cluster, which shows a central Ni(II)(12) cuboctahedron formed by the 12 Ni(II) centers of the classical alpha-Keggin core and a Ni(II)(8) hexahedron formed by the eight nickel caps.

12 CFR 541.25 - Single-family dwelling.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 12 Banks and Banking 5 2011-01-01 2011-01-01 false Single-family dwelling. 541.25 Section 541.25... AFFECTING FEDERAL SAVINGS ASSOCIATIONS § 541.25 Single-family dwelling. The term single-family dwelling means a structure designed for residential use by one family, or a unit so designed, whose owner owns...

12 CFR 26.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2010 CFR

2010-01-01

... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services... securities clearing services and services related thereto for depository institutions and securities... the Home Owners' Loan Act (12 U.S.C. 1467a(a)(1)(F)) with respect to the service of a director of such...

12 CFR 541.25 - Single-family dwelling.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 12 Banks and Banking 5 2010-01-01 2010-01-01 false Single-family dwelling. 541.25 Section 541.25... AFFECTING FEDERAL SAVINGS ASSOCIATIONS § 541.25 Single-family dwelling. The term single-family dwelling means a structure designed for residential use by one family, or a unit so designed, whose owner owns...

12 CFR 390.403 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2013 CFR

2013-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 196.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2013 CFR

2013-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 26.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2014 CFR

2014-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 196.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2012 CFR

2012-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 26.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2012 CFR

2012-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 26.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2011 CFR

2011-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 390.403 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2012 CFR

2012-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 196.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2014 CFR

2014-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 390.403 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2014 CFR

2014-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 26.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2013 CFR

2013-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

The effects of Bi4Ti3O12 interfacial ferroelectric layer on the dielectric properties of Au/n-Si structures

NASA Astrophysics Data System (ADS)

Gökçen, Muharrem; Yıldırım, Mert

2015-06-01

Au/n-Si metal-semiconductor (MS) and Au/Bi4Ti3O12/n-Si metal-ferroelectric-semiconductor (MFS) structures were fabricated and admittance measurements were held between 5 kHz and 1 MHz at room temperature so that dielectric properties of these structures could be investigated. The ferroelectric interfacial layer Bi4Ti3O12 decreased the polarization voltage by providing permanent dipoles at metal/semiconductor interface. Depending on different mechanisms, dispersion behavior was observed in dielectric constant, dielectric loss and loss tangent versus bias voltage plots of both MS and MFS structures. The real and imaginary parts of complex modulus of MFS structure take smaller values than those of MS structure, because permanent dipoles in ferroelectric layer cause a large spontaneous polarization mechanism. While the dispersion in AC conductivity versus frequency plots of MS structure was observed at high frequencies, for MFS structure it was observed at lower frequencies.

Characterization of ternary bivalent metal complexes with bis(2-hydroxyethyl)iminotris(hydroxymethy)methane (Bis?Tris) and the comparison of five crystal structures of Bis?Tris complexes*1

NASA Astrophysics Data System (ADS)

Inomata, Yoshie; Gochou, Yoshihiro; Nogami, Masanobu; Howell, F. Scott; Takeuchi, Toshio

2004-09-01

Eleven bivalent metal complexes with bis(2-hydroxyethyl)iminotris(hydroxymethy)methane (Bis-Tris:hihm): [M(hihm)(H 2O)]SO 4· nH 2O (M: Co, Ni, Cu, Zn), [MCl(hihm)]Cl· nH 2O (M: Co, Ni, Cu), and [M(HCOO)(hihm)](HCOO) (M: Co, Ni, Cu, Zn) have been prepared and characterized by using their infrared absorption and powder diffuse reflection spectra, magnetic susceptibility, thermal analysis and powder X-ray diffraction analysis. The crystal structures of [Ni(hihm)(H 2O)]SO 4·H 2O ( 2), [Cu(hihm)(H 2O)]SO 4 ( 3), [NiCl(hihm)]Cl·H 2O ( 6), [CuCl(hihm)]Cl ( 7) and [Co(HCOO)(hihm)](HCOO) ( 8) have been determined by single crystal X-ray diffraction analysis. The crystals of [Ni(hihm)(H 2O)]SO 4·H 2O ( 2) and [Cu(hihm)(H 2O)]SO 4 ( 3) are each orthorhombic with the space group P2 12 12 1 and Pna2 1. For both complexes, the metal atom is in a distorted octahedral geometry, ligated by four hydroxyl oxygen atoms, a nitrogen atom and a water molecule. [NiCl(hihm)]Cl·H 2O ( 6) is monoclinic with the space group P2 1/ n. For complex ( 6), the nickel atom is in a distorted octahedral geometry, ligated by four hydroxyl oxygen atoms, a nitrogen atom and a chloride ion. [CuCl(hihm)]Cl ( 7) is orthorhombic with the space group P2 12 12 1. Although in this copper(II) complex the copper atom is ligated by six atoms, it is more reasonable to think that the copper atom is in a trigonal bipyramidal geometry coordinated with five atoms: three hydroxyl oxygen atoms, a nitrogen atom and a chloride ion if the bond distances and angles surrounding the copper atom are taken into consideration. [Co(HCOO)(hihm)](HCOO) ( 8) is monoclinic with the space group P2 1. In cobalt(II) complex ( 8), the cobalt atom is in a distorted octahedral geometry, ligated by four hydroxyl oxygen atoms, a nitrogen atom and an oxygen atom of a formate ion. The structure of complex ( 8) is the same as the structure of [NiCl(hihm)]Cl·H 2O ( 6) except for the formate ion coordinating instead of the chloride ion. [M(hihm)(H 2O)]SO 4·H 2O (M: Co, Zn) ( 1, 4), [CoCl(hihm)]Cl·H 2O ( 5) and [M(HCOO)(hihm)](HCOO) (M: Ni, Cu, Zn) ( 9- 11) seem to have the same structures as the structures of [Ni(hihm)(H 2O)]SO 4·H 2O ( 2), [NiCl(hihm)]Cl·H 2O ( 6) and [Co(HCOO)(hihm)](HCOO) ( 8), respectively, judging by the results of IR and powder diffuse reflection spectra and powder X-ray diffraction analysis. Bis-Tris has coordinated to the metal atoms as a pentadentate ligand in all complexes of which the structures have been determined by single crystal X-ray diffraction analysis in this work.

12 CFR 563f.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2012 CFR

2012-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 563f.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2014 CFR

2014-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 563f.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2013 CFR

2013-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

12 CFR 563f.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2011 CFR

2011-01-01

.... 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union being... service cannot be structured or limited so as to preclude an anticompetitive effect in financial services...

A model of the SO2 atmosphere and ionosphere of Io

NASA Technical Reports Server (NTRS)

Kumar, S.

1980-01-01

The calculations of thermal structure for an SO2 atmosphere of Io lead to exospheric temperatures in 800-1200 K range. The Pioneer 10 electron density profiles can be fit with an SO2 surface density of 1.2 x 10 to the 11th per cu cm at 5:30 pm local time and exosphere temperature of 1030 K. Low energy electrons provide the major ionization source but the solar UV absorption dominates the heating of the atmosphere due to the long wavelength absorption threshold of SO2 and large absorption cross sections.

12 CFR 238.94 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2012 CFR

2012-01-01

...) (Edge Corporations and Agreement Corporations); (c) A credit union being served by a management official... structured or limited so as to preclude an anticompetitive effect in financial services in any part of the...

12 CFR 212.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2012 CFR

2012-01-01

... U.S.C. 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union... that: (i) The service cannot be structured or limited so as to preclude an anticompetitive effect in...

12 CFR 212.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2014 CFR

2014-01-01

... U.S.C. 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union... that: (i) The service cannot be structured or limited so as to preclude an anticompetitive effect in...

12 CFR 212.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2011 CFR

2011-01-01

... U.S.C. 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union... that: (i) The service cannot be structured or limited so as to preclude an anticompetitive effect in...

12 CFR 238.94 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2013 CFR

2013-01-01

...) (Edge Corporations and Agreement Corporations); (c) A credit union being served by a management official... structured or limited so as to preclude an anticompetitive effect in financial services in any part of the...

12 CFR 212.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2013 CFR

2013-01-01

... U.S.C. 611 et seq., respectively) (Edge Corporations and Agreement Corporations); (c) A credit union... that: (i) The service cannot be structured or limited so as to preclude an anticompetitive effect in...

12 CFR 238.94 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2014 CFR

2014-01-01

...) (Edge Corporations and Agreement Corporations); (c) A credit union being served by a management official... structured or limited so as to preclude an anticompetitive effect in financial services in any part of the...

Synthesis, structural characterization and high pressure phase transitions of monolithium hydronium sulfate

NASA Astrophysics Data System (ADS)

Banerjee, Debasis; Plonka, Anna M.; Kim, Sun Jin; Xu, Wenqian; Parise, John B.

2013-01-01

A three dimensional lithium hydronium sulfate LiSO4·H3O [1], [space group Pna21a=8.7785(12) Å, b=9.1297(12) Å, c=5.2799(7) Å, V=423.16(10) Å3] was synthesized via solvothermal methods using 1,5-naphthalenedisulfonic acid (1,5-NSA) as the source of sulfate ions. The structure of [1], determined by single crystal X-ray diffraction techniques, consists of corner sharing LiO4 and SO4 tetrahedra, forming an anionic 3-D open framework that is charge balanced by hydronium ions positioned within channels running along [001] and forming strong H-bonding with the framework oxygen atoms. Compound [1] undergoes two reversible phase transitions, involving reorientation of SO42- ions at pressures of approximately 2.5 and 5 GPa at room temperature, as evident from characteristic discontinuous frequency drops in the ν1 mode of the Raman spectra. Additionally, compound [1] forms dense β-lithium sulfate at 300 °C, as evident from temperature dependent powder XRD and combined reversible TGA-DSC experiments.

ERP Evidence for the Activation of Syntactic Structure During Comprehension of Lexical Idiom.

PubMed

Zhang, Meichao; Lu, Aitao; Song, Pingfang

2017-10-01

The present study used event-related potentials to investigate whether the syntactic structure was activated in the comprehension of lexical idioms, and if so, whether it varied as a function of familiarity and semantic transparency. Participants were asked to passively read the "1+2" structural Chinese lexical idioms with each being presented following 3-5 contextual "1+2" (congruent-structure condition) or "2+1" structural Chinese phrases (incongruent-structure condition). The N400 ERP responses showed more positivity in congruent-structure condition relative to incongruent-structure condition in idioms with high familiarity and high semantic transparency, but less positivity in congruent-structure condition in idioms with high familiarity but low semantic transparency, idioms with low familiarity but high semantic transparency, and idioms with low familiarity and low semantic transparency. Our results suggest that syntactic structure, as the unnecessarity of lexical idiomatic words, was nevertheless activated, independent of familiarity and semantic transparency.

Selective sodium intercalation into sodium nickel-manganese sulfate for dual Na-Li-ion batteries.

PubMed

Marinova, Delyana M; Kukeva, Rosica R; Zhecheva, Ekaterina N; Stoyanova, Radostina K

2018-05-09

Double sodium transition metal sulfates combine in themselves unique intercalation properties with eco-compatible compositions - a specific feature that makes them attractive electrode materials for lithium and sodium ion batteries. Herein, we examine the intercalation properties of novel double sodium nickel-manganese sulfate, Na2Ni1/2Mn1/2(SO4)2, having a large monoclinic unit cell, through electrochemical and ex situ diffraction and spectroscopic methods. The sulfate salt Na2Ni1/2Mn1/2(SO4)2 is prepared by thermal dehydration of the corresponding hydrate salt Na2Ni1/2Mn1/2(SO4)2·4H2O having a blödite structure. The intercalation reactions on Na2Ni1-xMnx(SO4)2 are studied in two model cells: half-ion cell versus Li metal anode and full-ion cell versus Li4Ti5O12 anode by using lithium (LiPF6 dissolved in EC/DMC) and sodium electrolytes (NaPF6 dissolved in EC:DEC). Based on ex situ XRD and TEM analysis, it is found that sodium intercalation into Na2Ni1/2Mn1/2(SO4)2 takes place via phase separation into the Ni-rich monoclinic phase and Mn-rich alluaudite phase. The redox reactions involving participation of manganese and titanium ions are monitored by ex situ EPR spectroscopy. It has been demonstrated that manganese ions from the sulfate salt are participating in the electrochemical reaction, while the nickel ions remain intact. As a result, a reversible capacity of about 65 mA h g-1 is reached. The selective intercalation properties determine sodium nickel-manganese sulfate as a new electrode material for hybrid lithium-sodium ion batteries that is thought to combine the advantages of individual lithium and sodium batteries.

Materials Data on KFe(SO4)2 (SG:12) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

A subjective evaluation of a drinking system for saturation divers.

PubMed

Hope, Arvid; Brekken, Rudolf

2010-03-01

Studies have shown that divers may lose large volumes of body fluids in hot water suit (HWS) dives lasting for four hours or longer, and that this dehydration is mainly caused by sweating. Body fluid balance may be impaired and the diver's alertness and power of judgement could be influenced by such imbalance. The main objective of the present study was to obtain a subjective judgement of a drinking system for divers (DSFD) and to obtain information related to body fluid loss during long saturation lock-out dives. Via a suction pipe imbedded in the microphone unit in the oronasal mask, the DSFD makes it possible for the diver to drink while in the water. Ten divers tested the drinking system during 12 saturation lock-out dives lasting on average for 5.5 h. A questionnaire was answered after each dive. The divers drank 21 times (range 5-30 times) during the dives, and the average drinking volume was 1.4 litre (range 1.0-1.5 litre) but only drank 0.04 litre (range 0-0.3 litre) in the bell after diving. The system was easy to operate and preparation and clothing did not cause any delay. The suction pipe did not intrude and the microphone performed excellently. The work in water was not hindered by DSFD and all divers were very satisfied with the drinking system. It was obvious that the need for fluid intake after a dive with DSFD was markedly reduced; another good indication of maintained body fluid balance.

Materials Data on ZnH12(SO6)2 (SG:2) by Materials Project

DOE Data Explorer

Kristin Persson

2016-03-28

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on K2Ba(SO)12 (SG:13) by Materials Project

DOE Data Explorer

Kristin Persson

2016-05-20

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Process for predicting structural performance of mechanical systems

DOEpatents

Gardner, D.R.; Hendrickson, B.A.; Plimpton, S.J.; Attaway, S.W.; Heinstein, M.W.; Vaughan, C.T.

1998-05-19

A process for predicting the structural performance of a mechanical system represents the mechanical system by a plurality of surface elements. The surface elements are grouped according to their location in the volume occupied by the mechanical system so that contacts between surface elements can be efficiently located. The process is well suited for efficient practice on multiprocessor computers. 12 figs.

The role of SO{sub 4}{sup 2−} surface distribution in arsenic removal by iron oxy-hydroxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tresintsi, S.; Simeonidis, K., E-mail: ksime@physics.auth.gr; Department of Mechanical Engineering, University of Thessaly, 38334 Volos

2014-05-01

This study investigates the contribution of chemisorbed SO{sub 4}{sup 2−} in improving arsenic removal properties of iron oxy-hydroxides through an ion-exchange mechanism. An analytical methodology was developed for the accurate quantification of sulfate ion (SO{sub 4}{sup 2−}) distribution onto the surface and structural compartments of iron oxy-hydroxides synthesized by FeSO{sub 4} precipitation. The procedure is based on the sequential determination of SO{sub 4}{sup 2−} presence in the diffuse and Stern layers, and the structure of these materials as defined by the sulfate-rich environments during the reaction and the variation in acidity (pH 3–12). Physically sorbed SO{sub 4}{sup 2−}, extracted inmore » distilled water, and physically/chemically adsorbed ions on the oxy-hydroxide's surface leached by a 5 mM NaOH solution, were determined using ion chromatography. Total sulfate content was gravimetrically measured by precipitation as BaSO{sub 4}. To validate the suggested method, results were verified by X-ray photoelectron and Fourier-transformed infrared spectroscopy. Results showed that low precipitation pH-values favor the incorporation of sulfate ions into the structure and the inner double layer, while under alkaline conditions ions shift to the diffuse layer. - Graphical abstract: An analytical methodology for the accurate quantification of sulfate ions (SO{sub 4}{sup 2−}) distribution onto the diffuse layer, the Stern layer and the structure of iron oxy-hydroxides used as arsenic removal agents. - Highlights: • Quantification of sulfate ions presence in FeOOH surface compartments. • Preparation pH defines the distribution of sulfates. • XPS and FTIR verify the presence of SO{sub 4}{sup 2−} in the structure, the Stern layer the diffuse layer of FeOOH. • Chemically adsorbed sulfates control the arsenic removal efficiency of iron oxyhydroxides.« less

Materials Data on K5NaCe2(SO4)6 (SG:12) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

First-principles study of Au-decorated carbon nanotubes

NASA Astrophysics Data System (ADS)

Ju, Weiwei; Li, Tongwei; Zhou, Qingxiao; Li, Haisheng; Li, Xiaohong

2018-07-01

The electronic structures and spin-orbit (SO) coupling of carbon nanotubes with adsorbed Au atoms are investigated based on density functional theory. Three kinds of zigzag single-walled CNT (8,0), (10,0) and (12,0) are selected. The Au atoms prefer to adsorb on the top of C atoms. The adsorption of Au atoms can introduce impurity states in the band gap, modifying the electronic properties of systems. Furthermore, the influence of SO coupling on these impurity states is also explored. Considerable SO splitting (∼130 meV) can be obtained. We find that the SO splitting decreases with the increase of the concentration of Au atoms, which can be ascribed to the interaction between Au atoms, suppressing the SO splitting. Our work provides imperative understanding on the electronic properties and SO coupling effect in Au-decorated CNTs.

Hyperfine Structure in the Pure Rotational Spectrum of 208Pb35Cl

NASA Astrophysics Data System (ADS)

Dewberry, Christopher T.; Grubbs, Garry S., II; Etchison, Kerry C.; Cooke, Stephen A.

2010-06-01

Initially in our laboratory the pure rotational spectrum of the title molecule was studied using a Balle-Flygare Fourier transform microwave spectrometer. Analysis was troublesome and so the spectrum was remeasured using a chirped pulse Fourier transform microwave (CP-FTMW) spectrometer. The correct intensity aspect of the CP-FTMW experiment allowed successful quantum number assignments for the hyperfine structure for the correct isotopologue. Spectroscopic constants have been obtained from a fit to a data set consisting of our measurements combined with those of a prior study on the X_2^2Π3/2 → X_1^2Π_{1/2 fine structure transitions. K. Ziebarth, K. D. Setzer, O. Shestakov and E. H. Fink J. Mol. Spectrosc., 191 108, 1998.

Challenges in the Search for Magnetic Coupling in 3d/4f Materials: Syntheses, Structures, and Magnetic Properties of the Lanthanide Copper Heterobimetallic Compounds, RE 2 Cu(TeO 3 ) 2 (SO 4 ) 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Jian; Chai, Ping; Diefenbach, Kariem

2014-03-03

Twelve new lanthanide copper heterobimetallic compounds, RE2Cu(TeO3)2(SO4)2 (RE = Y, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu), with two different structural topologies, have been prepared by hydrothermal treatment. Both structure types crystallize in the triclinic space group, Pmore » $$\\bar{1}$$, but the unit cell parameters and structures are quite different. The earlier RE2Cu(TeO3)2(SO4)2 (RE = Y, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, and Tm) share a common structural motif consisting of edge-sharing LnO8 chains and [Cu(TeO3)2(SO4)2]6– units. The later lanthanide version (Yb and Lu) is composed of edge-sharing LnO7 dimers bridged by similar [Cu(TeO3)2(SO4)2]6– units. The change in the structure type can be attributed to the decreasing ionic radii of the lanthanides. The compounds containing RE3+ ions with diamagnetic ground states (Y3+ and Eu3+) exhibit antiferromagnetic ordering at 12.5 K and 15 K, respectively, owing to the magnetic exchange between Cu2+ moments. No magnetic phase transition was observed in all the other phases. The lack of magnetic ordering is attributed to the competing magnetic interactions caused by the presence of paramagnetic RE3+ ions. The magnetism data suggests that substantial 3d–4f coupling only occurs in the Yb analogue.« less

Advanced High Temperature Coating Systems Beyond Current State of the Art Systems.

DTIC Science & Technology

1986-04-15

cobalt and chromium rich oxides. The A120 3 scales developed on the NiCrAl and CoCrAI alloys doped with yttrium or hafnium were relatively flat and...third element such as Cr is present in the alloy. Chromium acts as a getter which prevents oxygen from entering the alloy, so A12 0 3 tends to develop...or Cr doped alumina. Yttrium is isovalent with aluminum so it is not expected to alter the intrinsic defect structure of alumina, however

Synthesis, structural characterization and high pressure phase transitions of monolithium hydronium sulfate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Banerjee, Debasis, E-mail: debasis.banerjee@stonybrook.edu; Plonka, Anna M.; Kim, Sun Jin

2013-01-15

A three dimensional lithium hydronium sulfate LiSO{sub 4}{center_dot}H{sub 3}O [1], [space group Pna2{sub 1}a=8.7785(12) A, b=9.1297(12) A, c=5.2799(7) A, V=423.16(10) A{sup 3}] was synthesized via solvothermal methods using 1,5-naphthalenedisulfonic acid (1,5-NSA) as the source of sulfate ions. The structure of [1], determined by single crystal X-ray diffraction techniques, consists of corner sharing LiO{sub 4} and SO{sub 4} tetrahedra, forming an anionic 3-D open framework that is charge balanced by hydronium ions positioned within channels running along [001] and forming strong H-bonding with the framework oxygen atoms. Compound [1] undergoes two reversible phase transitions, involving reorientation of SO{sub 4}{sup 2-} ionsmore » at pressures of approximately 2.5 and 5 GPa at room temperature, as evident from characteristic discontinuous frequency drops in the {nu}{sub 1} mode of the Raman spectra. Additionally, compound [1] forms dense {beta}-lithium sulfate at 300 Degree-Sign C, as evident from temperature dependent powder XRD and combined reversible TGA-DSC experiments. - Graphical abstract: Left: View of corner-shared LiO{sub 4} and SO{sub 4} tetrahedra along [001] direction with hydronium ions situated in the channels. Right: (a) Photograph of the loaded DAC (b) Ambient pressure Raman spectrum of compound [1] (c) Evolution of the {nu}{sub 1} mode with the increasing and decreasing pressure indicating transitions to high-pressure phases at {approx}2.5 (red curves) and {approx}5 GPa (blue curves) and at {approx}3.5 GPa upon decompression. Highlights: Black-Right-Pointing-Pointer A 3-D lithium hydronium sulfate is synthesized by solvothermal methods. Black-Right-Pointing-Pointer Two high pressure phase transition occurs due to rotation of sulfate groups. Black-Right-Pointing-Pointer The framework undergoes a high temperature structural transformation, to form {beta}-Li{sub 2}SO{sub 4} phase.« less

Computational studies of small neutral vanadium oxide clusters and their reactions with sulfur dioxide

NASA Astrophysics Data System (ADS)

Jakubikova, Elena; He, Sheng-Gui; Xie, Yan; Matsuda, Yoshiyuki; Bernstein, Elliot

2007-03-01

Vanadium oxide is a catalytic system that plays an important role in the conversion of SO2 to SO3. Density functional theory at the BPW91/LANL2DZ level is employed to obtain structures of VOy (y=1,,5), V2Oy (y=2,,7), V3Oy (y=4,,9), V4Oy (y=7,,12) and their complexes with SO2. BPW91/LANL2DZ is insufficient to describe properly relative V-O and S-O bond strengths of vanadium and sulfur oxides. Calibration of theoretical results with experimental data is necessary to compute enthalpies of reactions between VxOy and SO2. Theoretical results indicate SO2 to SO conversion occurs for oxygen-deficient clusters and SO2 to SO3 conversion occurs for oxygen-rich clusters. Subsequent experimental studies confirm the presence of SO in the molecular beam as well as the presence of VxOy complexes with SO2. Some possible mechanisms for SO3 formation and catalyst regeneration for solids are also suggested.

12 CFR 348.4 - Interlocking relationships permitted by statute.

Code of Federal Regulations, 2010 CFR

2010-01-01

... structured or limited so as to preclude an anticompetitive effect in financial services in any part of the... solely for the purpose of providing securities clearing services and services related thereto for....S.C. 1823(k)) with resulting dual service by a management official that would otherwise be...

Structure and Properties of Intercalated Graphite Fiber-Polymer Composites.

DTIC Science & Technology

1983-07-07

resistivities of all com- nal graphite. Experimental evidence (1,2) in- plexes were determined both before and after dicated that the electrophilic N02...others show promise as fluorinating agents in chemical synthesisI21. At this point, however, so little is Known of processing parameters and long-term

First-principles study of mixed eldfellite compounds Nax(Fe1/2M1/2) (SO4)2 (x=0-2, M = Mn, Co, Ni): A new family of high electrode potential cathodes for the sodium-ion battery

NASA Astrophysics Data System (ADS)

Ri, Gum-Chol; Choe, Song-Hyok; Yu, Chol-Jun

2018-02-01

Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a high electrode potential, specific capacity and a good rate capability. In this work we propose mixed eldfellite compounds Nax(Fe1/2M1/2) (SO4)2 (x = 0-2, M = Mn, Co, Ni) as a new family of high electrode potential cathodes of SIBs and present their material properties predicted by first-principles calculations. The structural optimizations show that these materials have significantly small volume expansion rates below 5% upon Na insertion/desertion with negative Na binding energies. Through the electronic structure calculations, we find band insulating properties and hole (and/or electron) polaron hoping as a possible mechanism for the charge transfer. Especially we confirm the high electrode voltages over 4 V with reasonably high specific capacities. We also investigate the sodium ion mobility by estimating plausible diffusion pathways and calculating the corresponding activation barriers, demonstrating the reasonably fast migrations of sodium ions during the operation. Our calculation results indicate that these mixed eldfellite compounds can be suitable materials for high performance SIB cathodes.

Hydrothermal syntheses and anion-induced structural transformation of three Cadmium phosphonates

NASA Astrophysics Data System (ADS)

Hu, Han; Zhai, Fupeng; Liu, Xiaofeng; Ling, Yun; Chen, Zhenxia; Zhou, Yaming

2018-05-01

Three cadmium phosphonate coordinated polymers, namely as [Cd5(ptz)3(SO4)2(5H2O)]·6H2O (Cdptz-1), [Cd3(ptz)2(Cl)2(4H2O)]·2H2O (Cdptz-2) and [Cd4(ptz)2(SO4)(Cl)(OH)H2O]·H2O (Cdptz-3) have been hydrothermally synthesized using 4-(1,2,4-triazol-4-yl)phenylphosphonic acid (H2ptz) as ligand. Single crystal X-ray analyses revealed Cdptz-2 as layered structure and Cdptz-1,3 as pillar-layered structures with Cl- or SO42- as bridging anions. Due to the weak bonding between metal and anions, Cdptz-1 and 2 can reversibly convert into each other by simple immersing in the corresponding solution at room temperature. While the transformations between Cdptz-1,2 and Cdptz-3 can only happen under hydrothermal condition. The causes for the transformation involve the metal-ligand bond breaking/formation, replacement of anions and enhancement/decrement of the network dimensionality.

Physical structure of the IRC+10216 wind: Molecular sidereoarcheology

NASA Technical Reports Server (NTRS)

Skinner, C. J.; Justtanont, K.; Tielens, Alexander G. G. M.; Betz, A. L.; Boreiko, R. T.

1995-01-01

We present KAO observations of the CO J=9-8 and 12-11 lines in the C-star IRC+10216; these are the highest rotational transitions so far observed in any AGB star. A model is developed for the CO emission by IRC+10216 in all the observed CO rotational transitions.

Utilization Deficiencies and Transfer of Strategies in Preschoolers

ERIC Educational Resources Information Center

Clerc, Jerome; Miller, Patricia H.

2013-01-01

Three studies examined whether strategy utilization deficiencies emerge during transfer to two tasks that differ superficially from the main task but have the same underlying structural logic. In Experiment 1, children aged 4, 4 1/2, and 5 spontaneously produced selective attention strategies (or were prompted to do so) on a selective memory task.…

Cluster-assembled materials based on M12N12 (M = Al, Ga) fullerene-like clusters.

PubMed

Yong, Yongliang; Song, Bin; He, Pimo

2011-09-28

We report the results of density functional theory calculations on cluster-assembled materials based on M(12)N(12) (M = Al, Ga) fullerene-like clusters. Our results show that the M(12)N(12) fullerene-like structure with six isolated four-membered rings (4NRs) and eight six-membered rings (6NRs) has a T(h) symmetry and a large HOMO-LUMO gap, indicating that the M(12)N(12) cluster would be ideal building blocks for the synthesis of cluster-assembled materials. Via the coalescence of M(12)N(12) building blocks, we find that the M(12)N(12) clusters can bind into stable assemblies by either 6NR or 4NR face coalescence, which enables the construction of rhombohedral or cubic nanoporous framework of varying porosity. The rhombohedral-MN phase is energetically more favorable than the cubic-MN phase. The M(12)N(12) fullerene-like structures in both phases are maintained and the M-N bond lengths between M(12)N(12) monomers are slightly larger than that in isolated M(12)N(12) clusters and the bulk wurtzite phases. The band analysis of both phases reveals that they are all wide-gap semiconductors. Because of the nanoporous character of these phases, they could be used for gas storage, heterogeneous catalysis, filtration and so on.

Globular, Sponge-like to Layer-like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series.

PubMed

Kapoor, Utkarsh; Shah, Jindal K

2018-01-11

Segregation of polar and nonpolar domains in ionic liquids for which either the cation or anion is responsible for inducing nonpolar domains is well understood. On the other hand, information regarding the nanoscale heterogeneities originating due to the presence of nonpolar content on both the ions is rudimentary at this point. The present contribution is aimed at addressing this question and focuses on a molecular dynamics simulation study to probe nanoscale structural and aggregation features of the 1-n-alkyl-3-methylimidazolium [C n mim] octylsulfate [C 8 SO 4 ] ionic liquid homologous series (n = 2, 4, 6, 8, 10, and 12). The objective of this work is to determine the effect of increasing alkyl chain length in the cation on nonpolar domain formation, especially when the alkyl chain lengths from both the ions participate in defining such domains. The results indicate that all the ionic liquids form nonpolar domains, morphology of which gradually changes from globular, sponge-like to layer-like structure with increase in the cationic alkyl chain length. The length of the nonpolar domains calculated from the total structure factor for [C 10 mim][C 8 SO 4 ] is considerably higher than that reported for other imidazolium-based ionic liquid containing smaller anions. The structure factor for [C 12 mim][C 8 SO 4 ] ionic liquid contains multiple intermediate peaks separating the charge alternation peak and pre-peak, which points to nonpolar domains of varying lengths, an observation that remains to be validated. Analysis of the heterogeneous order parameters and orientational correlation functions of the alkyl chains further suggests an increase in the spatial heterogeneity and long-range order along the homologous series. The origin of rich diversity of structures obtained by introducing nonpolar content on both the ions is discussed.

Hazardous waste management system design under population and environmental impact considerations.

PubMed

Yilmaz, Ozge; Kara, Bahar Y; Yetis, Ulku

2017-12-01

This paper presents a multi objective mixed integer location/routing model that aims to minimize transportation cost and risks for large-scale hazardous waste management systems (HWMSs). Risks induced by hazardous wastes (HWs) on both public and the environment are addressed. For this purpose, a new environmental impact definition is proposed that considers the environmentally vulnerable elements including water bodies, agricultural areas, coastal regions and forestlands located within a certain bandwidth around transportation routes. The solution procedure yields to Pareto optimal curve for two conflicting objectives. The conceptual model developed prior to mathematical formulation addresses waste-to-technology compatibility and HW processing residues to assure applicability of the model to real-life HWMSs. The suggested model was used in a case study targeting HWMS in Turkey. Based on the proposed solution, it was possible to identify not only the transportation routes but also a set of information on HW handling facilities including the types, locations, capacities, and investment/operational cost. The HWMS of this study can be utilized both by public authorities and private sector investors for planning purposes. Copyright © 2016 Elsevier Ltd. All rights reserved.

Impact of cycling at low temperatures on the safety behavior of 18650-type lithium ion cells: Combined study of mechanical and thermal abuse testing accompanied by post-mortem analysis

NASA Astrophysics Data System (ADS)

Friesen, Alex; Horsthemke, Fabian; Mönnighoff, Xaver; Brunklaus, Gunther; Krafft, Roman; Börner, Markus; Risthaus, Tim; Winter, Martin; Schappacher, Falko M.

2016-12-01

The impact of cycling at low temperatures on the thermal and mechanical abuse behavior of commercial 18650-type lithium ion cells was compared to fresh cells. Post-mortem analyses revealed a deposition of high surface area lithium (HSAL) metal on the graphite surface accompanied by severe electrolyte decomposition. Heat wait search (HWS) tests in an accelerating rate calorimeter (ARC) were performed to investigate the thermal abuse behavior of aged and fresh cells under quasi-adiabatic conditions, showing a strong shift of the onset temperature for exothermic reactions. HSAL deposition promotes the reduction of the carbonate based electrolyte due to the high reactivity of lithium metal with high surface area, leading to a thermally induced decomposition of the electrolyte to produce volatile gaseous products. Nail penetration tests showed a change in the thermal runaway (TR) behavior affected by the decomposition reaction. This study indicates a greater thermal hazard for LIB cells at higher SOC and experiencing aging at low temperature.

Bioinformatic Analysis of Strawberry GSTF12 Gene

NASA Astrophysics Data System (ADS)

Wang, Xiran; Jiang, Leiyu; Tang, Haoru

2018-01-01

GSTF12 has always been known as a key factor of proanthocyanins accumulate in plant testa. Through bioinformatics analysis of the nucleotide and encoded protein sequence of GSTF12, it is more advantageous to the study of genes related to anthocyanin biosynthesis accumulation pathway. Therefore, we chosen GSTF12 gene of 11 kinds species, downloaded their nucleotide and protein sequence from NCBI as the research object, found strawberry GSTF12 gene via bioinformation analyse, constructed phylogenetic tree. At the same time, we analysed the strawberry GSTF12 gene of physical and chemical properties and its protein structure and so on. The phylogenetic tree showed that Strawberry and petunia were closest relative. By the protein prediction, we found that the protein owed one proper signal peptide without obvious transmembrane regions.

Memory-guided reaching in a patient with visual hemiagnosia.

PubMed

Cornelsen, Sonja; Rennig, Johannes; Himmelbach, Marc

2016-06-01

The two-visual-systems hypothesis (TVSH) postulates that memory-guided movements rely on intact functions of the ventral stream. Its particular importance for memory-guided actions was initially inferred from behavioral dissociations in the well-known patient DF. Despite of rather accurate reaching and grasping movements to visible targets, she demonstrated grossly impaired memory-guided grasping as much as impaired memory-guided reaching. These dissociations were later complemented by apparently reversed dissociations in patients with dorsal damage and optic ataxia. However, grasping studies in DF and optic ataxia patients differed with respect to the retinotopic position of target objects, questioning the interpretation of the respective findings as a double dissociation. In contrast, the findings for reaching errors in both types of patients came from similar peripheral target presentations. However, new data on brain structural changes and visuomotor deficits in DF also questioned the validity of a double dissociation in reaching. A severe visuospatial short-term memory deficit in DF further questioned the specificity of her memory-guided reaching deficit. Therefore, we compared movement accuracy in visually-guided and memory-guided reaching in a new patient who suffered a confined unilateral damage to the ventral visual system due to stroke. Our results indeed support previous descriptions of memory-guided movements' inaccuracies in DF. Furthermore, our data suggest that recently discovered optic-ataxia like misreaching in DF is most likely caused by her parieto-occipital and not by her ventral stream damage. Finally, multiple visuospatial memory measurements in HWS suggest that inaccuracies in memory-guided reaching tasks in patients with ventral damage cannot be explained by visuospatial short-term memory or perceptual deficits, but by a specific deficit in visuomotor processing. Copyright © 2016 Elsevier Ltd. All rights reserved.

Synthesis and microstructural TEM investigation of CaCu{sub 3}Ru{sub 4}O{sub 12} ceramic and thin film

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brize, Virginie; STMicroelectronics, 16 rue P and M Curie, 37001 Tours; Autret-Lambert, Cecile, E-mail: cecile.autret-lambert@univ-tours.fr

2011-10-15

CaCu{sub 3}Ru{sub 4}O{sub 12} (CCRO) is a conductive oxide having the same structure as CaCu{sub 3}Ti{sub 4}O{sub 12} (CCTO) and close lattice parameters. The later compound is strongly considered for high density parallel plates capacitors application due to its so-called colossal dielectric constant. The need for an electrode inducing CCTO epitaxial growth with a clean and sharp interface is therefore necessary, and CCRO is a good potential candidate. In this paper, the synthesis of monophasic CCRO ceramic is reported, as well as pulsed laser deposition of CCRO thin film onto (001) NdCaAlO{sub 4} substrate. Structural and physical properties of bulkmore » CCRO were studied by transmission electron microscopy and electron spin resonance. CCRO films and ceramic exhibited a metallic behavior down to low temperature. CCRO films were (001) oriented and promoted a CCTO film growth with the same orientation. - Graphical Abstract: Structure of CaCu{sub 3}Ru{sub 4}O{sub 12} showing the RuO{sub 6} octahedra and the square planar environment for Cu{sup 2+}. Highlights: > In this study, we investigate the structural properties and microstructure of ceramics CaCu{sub 3}Ru{sub 4}O{sub 12}. > We study the conduction properties of polycrystalline material. > Then we synthesize the conductive thin film which is deposited on a high K material with the same structure (CaCu{sub 3}Ti{sub 4}O{sub 12}).« less

Investigation into the dehydration of selenate doped Na2M(SO4)2·2H2O (M = Mn, Fe, Co and Ni): Stabilisation of the high Na content alluaudite phases Na3M1.5(SO4)3-1.5x(SeO4)1.5x (M = Mn, Co and Ni) through selenate incorporation

NASA Astrophysics Data System (ADS)

Driscoll, L. L.; Kendrick, E.; Knight, K. S.; Wright, A. J.; Slater, P. R.

2018-02-01

In this paper we report an investigation into the phases formed on dehydration of Na2M(SO4)2-x(SeO4)x·2H2O (0 ≤ x ≤ 1; M = Mn, Fe, Co and Ni). For the Fe series, all attempts to dehydrate the samples doped with selenate resulted in amorphous products, and it is suspected that a side redox reaction involving the Fe and selenate may be occurring leading to phase decomposition and hence the lack of a crystalline product on dehydration. For M = Mn, Co, Ni, the structure observed was shown to depend upon the transition metal cation and level of selenate doping. An alluaudite phase, Na3M1.5(SO4)3-1.5x(SeO4)1.5x, was observed for the selenate doped compositions, with this phase forming as a single phase for x ≥ 0.5 M = Co, and x = 1.0 M = Ni. For M = Mn, the alluaudite structure is obtained across the series, albeit with small impurities for lower selenate content samples. Although the alluaudite-type phases Na2+2y(Mn/Co)2-y(SO4)3 have recently been reported [1,2], doping with selenate appears to increase the maximum sodium content within the structure. Moreover, the selenate doped Ni based samples reported here are the first examples of a Ni sulfate/selenate containing system exhibiting the alluaudite structure.

Synthesis, crystal structure and thermal study of the hybrid nickel sulfate: C6N2H16[Ni(H2O)6(SO4)2].2H2O

NASA Astrophysics Data System (ADS)

Ngopoh, F. A. I.; Hamdi, N.; Chaouch, S.; Lachkar, M.; da Silva, I.; El Bali, B.

2018-03-01

A new inorganic-organic hybrid open framework nickel sulfate C6N2H16[Ni(H2O)6(SO4)2].2H2O has been synthesized by slow evaporation in aqueous solution using trans-1,4-diaminocyclohexane as structure-directing agent. It was characterized by single-crystal X-ray diffraction, infrared spectroscopy and analyzed by TGA-DSC. The compound crystallizes in the monoclinic space group P21/n, with the unit cell parameters of a = 6.2586 Å, b = 12.3009 Å, c = 13.2451 Å, β = 98,047°, Z = 4. Its crystal structure consists of isolated polyhedrons [Ni(H2O)6]2+ and [SO4]2- and free water which connects through hydrogen bonds. This association results in the porous framework where the protonated organic molecule trans-1,4-diaminocyclohexane is located as a counter ion. The IR spectra Shows the bands corresponding to the sulfate anion, water molecule and diprotonated trans-1-4-diaminocyclohexane. Thermal study indicates the loss of water molecules and the degradation of trans-1-4-diaminocyclohexane.

Structural and catalytic effects of an invariant purine substitution in the hammerhead ribozyme: implications for the mechanism of acid–base catalysis

PubMed Central

Schultz, Eric P.; Vasquez, Ernesto E.; Scott, William G.

2014-01-01

The hammerhead ribozyme catalyzes RNA cleavage via acid–base catalysis. Whether it does so by general acid–base catalysis, in which the RNA itself donates and abstracts protons in the transition state, as is typically assumed, or by specific acid–base catalysis, in which the RNA plays a structural role and proton transfer is mediated by active-site water molecules, is unknown. Previous biochemical and crystallographic experiments implicate an invariant purine in the active site, G12, as the general base. However, G12 may play a structural role consistent with specific base catalysis. To better understand the role of G12 in the mechanism of hammerhead catalysis, a 2.2 Å resolution crystal structure of a hammerhead ribozyme from Schistosoma mansoni with a purine substituted for G12 in the active site of the ribozyme was obtained. Comparison of this structure (PDB entry 3zd4), in which A12 is substituted for G, with three previously determined structures that now serve as important experimental controls, allows the identification of structural perturbations that are owing to the purine substitution itself. Kinetic measurements for G12 purine-substituted schistosomal hammerheads confirm a previously observed dependence of rate on the pK a of the substituted purine; in both cases inosine, which is similar to G in pK a and hydrogen-bonding properties, is unexpectedly inactive. Structural comparisons indicate that this may primarily be owing to the lack of the exocyclic 2-amino group in the G12A and G12I substitutions and its structural effect upon both the nucleotide base and phosphate of A9. The latter involves the perturbation of a previously identified and well characterized metal ion-binding site known to be catalytically important in both minimal and full-length hammerhead ribozyme sequences. The results permit it to be suggested that G12 plays an important role in stabilizing the active-site structure. This result, although not inconsistent with the potential role of G12 as a general base, indicates that an alternative hammerhead cleavage mechanism involving specific base catalysis may instead explain the observed rate dependence upon purine substitutions at G12. The crystallographic results, contrary to previous assumptions, therefore cannot be interpreted to favor the general base catalysis mecahnism over the specific base catalysis mechanism. Instead, both of these mutually exclusive mechanistic alternatives must be considered in light of the current structural and biochemical data. PMID:25195740

Structural and catalytic effects of an invariant purine substitution in the hammerhead ribozyme: implications for the mechanism of acid-base catalysis.

PubMed

Schultz, Eric P; Vasquez, Ernesto E; Scott, William G

2014-09-01

The hammerhead ribozyme catalyzes RNA cleavage via acid-base catalysis. Whether it does so by general acid-base catalysis, in which the RNA itself donates and abstracts protons in the transition state, as is typically assumed, or by specific acid-base catalysis, in which the RNA plays a structural role and proton transfer is mediated by active-site water molecules, is unknown. Previous biochemical and crystallographic experiments implicate an invariant purine in the active site, G12, as the general base. However, G12 may play a structural role consistent with specific base catalysis. To better understand the role of G12 in the mechanism of hammerhead catalysis, a 2.2 Å resolution crystal structure of a hammerhead ribozyme from Schistosoma mansoni with a purine substituted for G12 in the active site of the ribozyme was obtained. Comparison of this structure (PDB entry 3zd4), in which A12 is substituted for G, with three previously determined structures that now serve as important experimental controls, allows the identification of structural perturbations that are owing to the purine substitution itself. Kinetic measurements for G12 purine-substituted schistosomal hammerheads confirm a previously observed dependence of rate on the pK(a) of the substituted purine; in both cases inosine, which is similar to G in pK(a) and hydrogen-bonding properties, is unexpectedly inactive. Structural comparisons indicate that this may primarily be owing to the lack of the exocyclic 2-amino group in the G12A and G12I substitutions and its structural effect upon both the nucleotide base and phosphate of A9. The latter involves the perturbation of a previously identified and well characterized metal ion-binding site known to be catalytically important in both minimal and full-length hammerhead ribozyme sequences. The results permit it to be suggested that G12 plays an important role in stabilizing the active-site structure. This result, although not inconsistent with the potential role of G12 as a general base, indicates that an alternative hammerhead cleavage mechanism involving specific base catalysis may instead explain the observed rate dependence upon purine substitutions at G12. The crystallographic results, contrary to previous assumptions, therefore cannot be interpreted to favor the general base catalysis mecahnism over the specific base catalysis mechanism. Instead, both of these mutually exclusive mechanistic alternatives must be considered in light of the current structural and biochemical data.

Synthesis and microstructural TEM investigation of CaCu 3Ru 4O 12 ceramic and thin film

NASA Astrophysics Data System (ADS)

Brizé, Virginie; Autret-Lambert, Cécile; Wolfman, Jérôme; Gervais, Monique; Gervais, François

2011-10-01

CaCu 3Ru 4O 12 (CCRO) is a conductive oxide having the same structure as CaCu 3Ti 4O 12 (CCTO) and close lattice parameters. The later compound is strongly considered for high density parallel plates capacitors application due to its so-called colossal dielectric constant. The need for an electrode inducing CCTO epitaxial growth with a clean and sharp interface is therefore necessary, and CCRO is a good potential candidate. In this paper, the synthesis of monophasic CCRO ceramic is reported, as well as pulsed laser deposition of CCRO thin film onto (001) NdCaAlO 4 substrate. Structural and physical properties of bulk CCRO were studied by transmission electron microscopy and electron spin resonance. CCRO films and ceramic exhibited a metallic behavior down to low temperature. CCRO films were (001) oriented and promoted a CCTO film growth with the same orientation.

A 7-Step Strategy for the Implementation of Worksite Lifestyle Interventions: Helpful or Not?

PubMed

Wierenga, Debbie; Engbers, Luuk H; Van Empelen, Pepjin; van Mechelen, Willem

2016-05-01

The aim of this study was to evaluate the use of and adherence to a 7-step strategy for the development, implementation, and continuation of a comprehensive, multicomponent lifestyle program. Strategy use and adherence was assessed with 12 performance indicators. Data were collected by combining onsite monitoring with semi-structured interviews at baseline and follow-up (6, 12, and 18 months). Not all performance indicators were met so partial strategy adherence was obtained. The strategy could be improved on the following aspects: support among management, project structure, adaptation to needs of employees, planning, and maintenance. The results of this evaluation indicate that strategy adherence facilitated structured development and implementation. On the basis of the qualitative data, this study suggests that when improvements will be made on both the content and performance, the 7-step strategy could be an effective tool to successfully implement a multicomponent WHPP.

Outcomes of Parental Use of Psychological Aggression on Children: A Structural Model from Sri Lanka

ERIC Educational Resources Information Center

de Zoysa, Piyanjali; Newcombe, Peter A.; Rajapakse, Lalini

2010-01-01

The objective of this study was to explore the existence and, if so, the nature of the association between parental use of psychological aggression and psychological maladjustment in a 12-year-old Sri Lankan school population. A stratified random sampling technique was used to select 1,226 children from Colombo district schools. Three instruments,…

Energy Systems - Present, Future: Extra Terrestrials, Grades 7, 8, 9,/Science.

ERIC Educational Resources Information Center

National Science Teachers Association, Washington, DC.

The 12 lessons presented in this guide are structured so that they may be integrated into science lessons in 7th-, 8th-, or 9th-grades. Suggestions are made for extension of study. Lessons are approached through classroom role-playing of outer space visitors who seek to understand energy conversion principles used on Earth. Major emphasis is…

The crystal chemistry of four thorium sulfates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albrecht, Amanda J.; Sigmon, Ginger E.; Moore-Shay, Laura

2011-07-15

Four thorium sulfate compounds have been synthesized and characterized. [Th(SO{sub 4}){sub 2}(H{sub 2}O){sub 7}].2H{sub 2}O (ThS1) crystallizes in space group P2{sub 1}/m, a=7.2488(4), b=12.1798(7), c=8.0625(5) A, {beta}=98.245(1){sup o}; Na{sub 10}[Th{sub 2}(SO{sub 4}){sub 9}(H{sub 2}O){sub 2}].3H{sub 2}O (ThS2), Pna2{sub 1}, a=17.842(2), b=6.9317(8), c=27.550(3) A; Na{sub 2}[Th{sub 2}(SO{sub 4}){sub 5}(H{sub 2}O){sub 3}].H{sub 2}O (ThS3), C2/c, a=16.639(2), b=9.081(1), c=25.078(3) A, {beta}= 95.322(2){sup o}; [Th{sub 4}(SO{sub 4}){sub 7}(OH){sub 2}(H{sub 2}O){sub 6}].2H{sub 2}O (ThS4), Pnma, a=18.2127(9), b=11.1669(5), c=14.4705(7) A. In all cases the Th cations are coordinated by nine O atoms corresponding to SO{sub 4} tetrahedra, OH groups, and H{sub 2}O groups. The structural unitmore » of ThS1 is an isolated cluster consisting of a single Th polyhedron with two monodentate SO{sub 4} tetrahedra and seven H{sub 2}O groups. A double-wide Th sulfate chain is the basis of ThS2. The structures of ThS3 and ThS4 are frameworks of Th polyhedra and sulfate tetrahedra, and each contains channels that extend through the framework. One of the Th cations in ThS3 is coordinated by a bidentate SO{sub 4} tetrahedron, and ThS4 is unusual in the presence of a pair of Th cations that share a polyhedral face. - Graphical abstract: The structures of four hydrous thorium sulfates are reported that have structural units consisting of finite clusters, chains, and frameworks. Highlights: > Four hydrous thorium sulfates have structural units consisting of finite clusters, chains, and frameworks. > In each the Th cations are coordinated by nine O atoms from SO{sub 4} tetrahedra, OH groups, and H{sub 2}O groups. > The details of the linkages of ThO{sub 9} polyhedra and sulfate tetrahedra vary considerably in these structures.« less

Unveiling the nucleon tensor charge at Jefferson Lab: A study of the SoLID case

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ye, Zhihong; Sato, Nobuo; Allada, Kalyan

© 2017 The Authors Future experiments at the Jefferson Lab 12 GeV upgrade, in particular, the Solenoidal Large Intensity Device (SoLID), aim at a very precise data set in the region where the partonic structure of the nucleon is dominated by the valence quarks. One of the main goals is to constrain the quark transversity distributions. We apply recent theoretical advances of the global QCD extraction of the transversity distributions to study the impact of future experimental data from the SoLID experiments. Especially, we develop a simple strategy based on the Hessian matrix analysis that allows one to estimate themore » uncertainties of the transversity quark distributions and their tensor charges extracted from SoLID data simulation. We find that the SoLID measurements with the proton and the effective neutron targets can improve the precision of the u- and d-quark transversity distributions up to one order of magnitude in the range 0.05 < x < 0.6.« less

Unveiling the nucleon tensor charge at Jefferson Lab: A study of the SoLID case

NASA Astrophysics Data System (ADS)

Ye, Zhihong; Sato, Nobuo; Allada, Kalyan; Liu, Tianbo; Chen, Jian-Ping; Gao, Haiyan; Kang, Zhong-Bo; Prokudin, Alexei; Sun, Peng; Yuan, Feng

2017-04-01

Future experiments at the Jefferson Lab 12 GeV upgrade, in particular, the Solenoidal Large Intensity Device (SoLID), aim at a very precise data set in the region where the partonic structure of the nucleon is dominated by the valence quarks. One of the main goals is to constrain the quark transversity distributions. We apply recent theoretical advances of the global QCD extraction of the transversity distributions to study the impact of future experimental data from the SoLID experiments. Especially, we develop a simple strategy based on the Hessian matrix analysis that allows one to estimate the uncertainties of the transversity quark distributions and their tensor charges extracted from SoLID data simulation. We find that the SoLID measurements with the proton and the effective neutron targets can improve the precision of the u- and d-quark transversity distributions up to one order of magnitude in the range 0.05 < x < 0.6.

Evaluating the effects of monthly river flow trends on Environmental Flow allocation

NASA Astrophysics Data System (ADS)

Torabi Haghighi, Ali; Klove, Bjorn

2010-05-01

The Natural river flow regime can be changed by the construction of hydraulic structures such as dams, hydropower plants, pump stations and so on. Due to the new river flow regime, some parts of water resources must be allocated to environmental flow (EF). There are more than 62 hydrological methods which have been proposed for calculating EF, although these methods don't have enough acceptability to be used in practical cases and The so other methods are preferred such as holistic,….. Most hydrological methods do not take basin physiography, climate, location of hydraulic structures, monthly river flow regime, historical trend of river (annually regime), purpose of hydraulic structures and so on, into consideration. In the present work, data from more than 180 rivers from Asia (71 rivers and 16 countries), Europe (79 Rivers and 23 countries), Americas (23 rivers and 10 countries) and Africa (12 rivers and 6 countries) were used to assess EF. The rivers were divided into 5 main groups of regular permanent rivers, semi regular permanent rivers, irregular permanent rivers, seasonal rivers and dry rivers, for each groups EF calculated by some hydrological methods and compared with the natural flow regime. The results showed that besides the amount of EF, the monthly distribution of flow is very important and should be considered in reservoir operation. In seasonal rivers and dry rivers, hydraulic structure construction can be useful for conserving aquatic ecosystems

Bonding in Sulfur-Oxygen Compounds-HSO/SOH and SOO/OSO: An Example of Recoupled Pair π Bonding.

PubMed

Lindquist, Beth A; Takeshita, Tyler Y; Woon, David E; Dunning, Thom H

2013-10-08

The ground states (X(2)A″) of HSO and SOH are extremely close in energy, yet their molecular structures differ dramatically, e.g., re(SO) is 1.485 Å in HSO and 1.632 Å in SOH. The SO bond is also much stronger in HSO than in SOH: 100.3 kcal/mol versus 78.8 kcal/mol [RCCSD(T)-F12/AVTZ]. Similar differences are found in the SO2 isomers, SOO and OSO, depending on whether the second oxygen atom binds to oxygen or sulfur. We report generalized valence bond and RCCSD(T)-F12 calculations on HSO/SOH and OSO/SOO and analyze the bonding in all four species. We find that HSO has a shorter and stronger SO bond than SOH due to the presence of a recoupled pair bond in the π(a″) system of HSO. Similarly, the bonding in SOO and OSO differs greatly. SOO is like ozone and has substantial diradical character, while OSO has two recoupled pair π bonds and negligible diradical character. The ability of the sulfur atom to form recoupled pair bonds provides a natural explanation for the dramatic variation in the bonding in these and many other sulfur-oxygen compounds.

Crystal growth, structure and morphology of hydrocortisone methanol solvate

NASA Astrophysics Data System (ADS)

Chen, Jianxin; Wang, Jiangkang; Zhang, Ying; Wu, Hong; Chen, Wei; Guo, Zhichao

2004-04-01

Hydrocortisone (HC), an important grucocorticoid, was crystallized from methanol solvent in the form of its methanol solvate. Its crystal structure belongs to orthorhombic, space group P2 12 12 1, with the unit cell parameters a=7.712(3) Å, b=14.392(5) Å, c=18.408(6) Å, Z=4. The methanol takes part in intermolecular hydrogen bonding, so if we change the solvent, the crystal habit of HC maybe different. The long parallelepiped morphology was also predicted by Cerius 2TM simulation program. The influence of intermolecular interaction was taken into account in the attachment energy model. The morphology calculation performed on the potential energy minimized model using a generic DREIDING 2.21 force field and developed minimization protocol with derived partial charges fits the experimental crystal shape well.

Studies on the magnetic ground state of a spin Mobius strip

DOE PAGES

Newton, Graham N.; Hoshino, Norihisa; Matsumoto, Takuto; ...

2016-08-22

In this paper, we report the synthesis, structure and detailed characterisation of three n-membered oxovanadium rings, Na n[(V=O) nNa n(H 2O) n(α, β, or γ-CD) 2]•m H 2O (n=6, 7, or 8), prepared by the reactions of (V=O)SO 4•x H 2O with α, β, or γ-cyclodextrins (CDs) and NaOH in water. Their alternating heterometallic vanadium/sodium cyclic core structures were sandwiched between two CD moieties such that O-Na-O groups separated the neighbouring vanadyl ions. Antiferromagnetic interactions between the S=1/2 vanadyl ions led to S=0 ground states for the even-membered rings, but to two quasi-degenerate S=1/2 states for the spin-frustrated heptanuclear cluster.

An Icosidodecahedral Supramolecule Based on Pentaphosphaferrocene: From a Disordered Average Structure to Individual Isomers

PubMed Central

Heindl, Claudia; Peresypkina, Eugenia; Virovets, Alexander V.; Bushmarinov, Ivan S.; Medvedev, Michael G.; Krämer, Barbara; Dittrich, Birger

2017-01-01

Abstract Pentaphosphaferrocenes [CpRFe(η5‐P5)] (1) and CuI halides are excellent building blocks for the formation of discrete supramolecules. Herein, we demonstrate the potential of Cu(CF3SO3) for the construction of the novel 2D polymer [{Cp*Fe(μ4,η5:1:1:1‐P5)}{Cu(CF3SO3)}]n (2) and the unprecedented nanosphere (CH2Cl2)1.4@[{CpBnFe(η5‐P5)}12{Cu(CF3SO3)}19.6] (3). The supramolecule 3 has a unique scaffold beyond the fullerene topology, with 20 copper atoms statistically distributed over the 30 vertices of an icosidodecahedron. Combinatorics was used to interpret the average disordered structure of the supramolecules. In this case, only two pairs of enantiomers with D5 and D2 symmetry are possible for bidentate bridging coordination of the triflate ligands. DFT calculations showed that differences in the energies of the isomers are negligible. The benzyl ligands enhance the solubility of 3, enabling NMR‐spectroscopic and mass‐spectrometric investigations. PMID:28793182

Surface interaction of H2S, SO2, and SO3 on fullerene-like gallium nitride (GaN) nanostructure semiconductor

NASA Astrophysics Data System (ADS)

Salimifard, M.; Rad, A. Shokuhi; Mahanpoor, K.

2017-10-01

Density functional theory (DFT) using MPW1PW91 and B3LYP hybrid functionals was utilized for quantum-based investigations of three major sulfur compounds (H2S, SO2, and SO3) adsorption onto fullerene-like Ga12N12 nanocluster. All chemicals showed high chemisorption with the order of SO3>SO2>>H2S. Results of charge analysis showed that during adsorption, transfer of charge is from H2S to nanocluster while reverse direction of charge transfer is found for SO2 and SO3 molecules. Partial dissociation is found for adsorbates especially for SO2 and SO3 molecules. Results of thermochemistry analysis show negative values for enthalpy and Gibbs free energy of adsorption, confirming exothermic spontaneous process. Analysis of frontier molecular orbital (FMO) showed important role of orbital hybridizing towards formation of new bonds upon adsorption. As a result, we introduce Ga12N12 nanocluster as a strong adsorbent for sulfur compounds.

Self-Assembly and Nanotechnology: Real-Time, Hands-On, and Safe Experiments for K-12 Students

ERIC Educational Resources Information Center

Bagaria, Hitesh G.; Dean, Michelle R.; Nichol, Carolyn A.; Wong, Michael S.

2011-01-01

What students and teachers often ask is, how are nano-sized materials made when they are so small? One answer is through the process of self-assembly in which molecules, polymers, and nanoparticles connect to form larger objects of a defined structure and shape. Two hands-on experiments are presented in which students prepare capsules in real time…

A Study on the Internal Structure of Heumgyeonggaknu

NASA Astrophysics Data System (ADS)

Kim, Sang Hyuk; Lee, Yong Sam; Lee, Min Soo; Ham, Sun Young

2013-06-01

Heumgyeonggaknu is a water-hammering type automatic water clock which was made by Jang Yeong-Sil in 1438. The water clock that is located in Heumgyeonggaknu consists of Suho which is equipped with 2-stage overflow. Constant water wheel power is generated by supplying a fixed amount of water of Suho to Sususang, and this power is transferred to each floor at the same time. The 1st floor rotation wheel of Gasan consists of the operation structure which has the shape of umbrella ribs. The 2nd floor rotation wheel is made so that the 12 hour signal, Gyeong-Jeom signal, and Jujeon constitute a systematic configuration. The 3rd floor rotation wheel is made so that the signal and rotation of Ongnyeo and four gods can be accomplished. Based on the above conceptual design, this paper analyzed the internal signal generation and power transmission of Heumgyeonggaknu.

Hydrogen Ordering in Hexagonal Intermetallic AB5 Type Compounds

NASA Astrophysics Data System (ADS)

Sikora, W.; Kuna, A.

2008-04-01

Intermetallic compounds AB5 type (A = rare-earth atoms, B = transition metal) are known to store reversibly large amounts of hydrogen and as that are discussed in this work. It was shown that the alloy cycling stability can be significantly improved by employing the so-called non-stoichiometric compounds AB5+x and that is why analysis of change of structure turned out to be interesting. A tendency for ordering of hydrogen atoms is one of the most intriguing problems for the unsaturated hydrides. The symmetry analysis method in the frame of the theory of space group and their representation gives opportunity to find all possible transformations of the parent structure. In this work symmetry analysis method was applied for AB5+x structure type (P6/mmm parent symmetry space group). There were investigated all possible ordering types and accompanying atom displacements in positions 1a, 2c, 3g (fully occupied in stoichiometric compounds AB5), in positions 2e, 6l (where atom B could appear in non-stoichiometric compounds) and also 4h, 6m, 6k, 12n, 12o, which could be partly occupied by hydrogen as a result of hydrides. An analysis was carried out of all possible structures of lower symmetry, following from P6/mmm for we k=(0, 0, 0). Also the way of getting the structure described by the P63mc space group with double cell along the z-axiswe k=(0, 0, 0.5), as it is suggested in the work of Latroche et al. is discussed by the symmetry analysis. The analysis was obtained by computer program MODY. The program calculates the so-called basis vectors of irreducible representations of a given symmetry group, which can be used for calculation of possible ordering modes.

Optimal sensor placement for spatial lattice structure based on genetic algorithms

NASA Astrophysics Data System (ADS)

Liu, Wei; Gao, Wei-cheng; Sun, Yi; Xu, Min-jian

2008-10-01

Optimal sensor placement technique plays a key role in structural health monitoring of spatial lattice structures. This paper considers the problem of locating sensors on a spatial lattice structure with the aim of maximizing the data information so that structural dynamic behavior can be fully characterized. Based on the criterion of optimal sensor placement for modal test, an improved genetic algorithm is introduced to find the optimal placement of sensors. The modal strain energy (MSE) and the modal assurance criterion (MAC) have been taken as the fitness function, respectively, so that three placement designs were produced. The decimal two-dimension array coding method instead of binary coding method is proposed to code the solution. Forced mutation operator is introduced when the identical genes appear via the crossover procedure. A computational simulation of a 12-bay plain truss model has been implemented to demonstrate the feasibility of the three optimal algorithms above. The obtained optimal sensor placements using the improved genetic algorithm are compared with those gained by exiting genetic algorithm using the binary coding method. Further the comparison criterion based on the mean square error between the finite element method (FEM) mode shapes and the Guyan expansion mode shapes identified by data-driven stochastic subspace identification (SSI-DATA) method are employed to demonstrate the advantage of the different fitness function. The results showed that some innovations in genetic algorithm proposed in this paper can enlarge the genes storage and improve the convergence of the algorithm. More importantly, the three optimal sensor placement methods can all provide the reliable results and identify the vibration characteristics of the 12-bay plain truss model accurately.

Synthesis and characterization of mesoporous zirconia and aluminated mesoporous zirconia

NASA Astrophysics Data System (ADS)

Zhao, Elizabeth Sun

Synthesis of mesoporous zirconia has been performed by slowly hydrolyzing zirconium propoxide in the presence of anionic surfactants: namely, dodecyl phosphate or sulfate (P12 and Sf12) and hexadecyl sulfonate (So16) The zirconia. outgassed at 140--150°C has T-plot surface areas higher than 400 M2/g. This outgassing does not remove the surfactant. After calcination in air at 500°C and combustion of the surfactant, the mesoporous volume is reduced by a factor of about 2, whereas the pore wall material crystallizes in the tetragonal phase. The high-resolution electron microscopic study reveals the presence of a disorganized network of polygonal pores structure. It is suggested that the chemistry of the hydrolysis solution is instrumental in determining the pore structure. A schematic model in which the surfactant is a scaffold component is suggested in order to explain these results and the fixation of PO4, or SO4 in the walls may help to preserve the porous structure. It is very different from the templating mechanism. From the density obtained from phase transition temperature, and from the mesoporous volume (N2 adsorption), the thickness of the wall can be calculated as well as the pseudo-length of the pores. From the thickness, the T-plot area can be recalculated and agrees well with the measured T-plot surface area for the sample calcined at 500°C. Around 900°C, the walls become thicker and crystallizes into monoclinic zirconia without pore structure. In order to try to modify, the acidity of the mesoporous sulfated and oxo-phosphated zirconia, they were doped with aluminum. The sulfated zirconia only has a coating layer of amorphous alumina, while the phosphated zirconia has aluminum in the lattice and the alumina coat. A maximum ratio of Al/Zr ˜ 0.04 can be reached in the lattice. The introduction of aluminum into the lattice prevents the crystallization of the oxo-phosphate at 900°C, and helps to preserve the surface area and porosity of the sulfated zirconia above 500°C. However the acidity was not modified by doping. The comparison of the effects of adsorbing water or ammonia on the infrared bands between 1400 and 1000 cm-1 suggests that, besides structural Lewis sites on the surface of ZrO2, the strong Lewis sites are made from chemisorbed SO3. Upon adsorption of water, SO3 is converted, probably, into HSO4 which may act as strong Bronsted sites. At moderate surface hydration, both SO 3 and HSO4, may coexist. The catalytic activity in the isomerization of isobutane is a function of the overall nominal surface density of SO 4. The acid sites on the surface of phosphated mesoporous zirconia are attributable to surface P-OH groups working, as weak Bronsted sites.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Varga, Tamas

Despite the fact that all chemical bonds expand on heating, a small class of materials shrinks when heated. These, so called negative thermal expansion (NTE) materials, are a unique class of materials with some exotic properties. The present chapter offers insight into the structural aspects of pressure- (or temperature-) induced phase transformations, and the energetics of those changes in these fascinating materials, in particular NTE compound cubic ZrW2O8, orthorhombic Sc2W3O12 and Sc2Mo3O12, as well as other members of the 'scandium tungstate family'. In subsequent sections, (i) combined in situ high-pressure synchrotron XRD and XAS studies of NTE material ZrW2O8; (ii)more » an in situ high-pressure synchrotron XRD study of Sc2W3O12, Sc2Mo3O12, and Al2W3O12; and (iii) thermochemical studies of the above materials are presented and discussed. In all of these studies, chemical bonds change, sometimes break and new ones form. Correlations between structure, chemistry, and energetics are revealed. It is also shown that (iv) NTE materials are good candidates as precursors to make novel solid state materials, such as the conducting Sc0.67WO4, using high-pressure, high-temperature synthesis, through modification of bonding and electronic structure, and thus provide vast opportunities for scientific exploration.« less

Stable trifluorostyrene containing compounds grafted to base polymers, and their use as polymer electrolyte membranes

DOEpatents

Yang, Zhen-Yu; Roelofs, Mark Gerrit

2010-11-09

A fluorinated ion exchange polymer prepared by grafting at least one grafting monomer on to at least one base polymer, wherein the grafting monomer comprises structure 1a or 1b: wherein Z comprises S, SO.sub.2, or POR wherein R comprises a linear or branched perfluoroalkyl group of 1 to 14 carbon atoms optionally containing oxygen or chlorine, an alkyl group of 1 to 8 carbon atoms, an aryl group of 6 to 12 carbon atoms or a substituted aryl group of 6 to 12 carbon atoms; RF comprises a linear or branched perfluoroalkene group of 1 to 20 carbon atoms, optionally containing oxygen or chlorine; Q is chosen from F, --OM, NH.sub.2, --N(M)SO.sub.2R.sup.2.sub.F, and C(M)(SO.sub.2R.sup.2.sub.F).sub.2, wherein M comprises H, an alkali cation, or ammonium; R.sup.2.sub.F groups comprises alkyl of 1 to 14 carbon atoms which may optionally include ether oxygens or aryl of 6 to 12 carbon atoms where the alkyl or aryl groups may be perfluorinated or partially fluorinated; and n is 1 or 2 for 1a, and n is 1, 2, or 3 for 1b. These ion exchange polymers are useful in preparing catalyst coated membranes and membrane electrode assemblies used in fuel cells.

Stable trifluorostyrene containing compounds grafted to base polymers, and their use as polymer electrolyte membranes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Zhen-Yu; Roelofs, Mark Gerrit

2010-11-09

A fluorinated ion exchange polymer prepared by grafting at least one grafting monomer on to at least one base polymer, wherein the grafting monomer comprises structure 1a or 1b: wherein Z comprises S, SO.sub.2, or POR wherein R comprises a linear or branched perfluoroalkyl group of 1 to 14 carbon atoms optionally containing oxygen or chlorine, an alkyl group of 1 to 8 carbon atoms, an aryl group of 6 to 12 carbon atoms or a substituted aryl group of 6 to 12 carbon atoms; RF comprises a linear or branched perfluoroalkene group of 1 to 20 carbon atoms, optionallymore » containing oxygen or chlorine; Q is chosen from F, --OM, NH.sub.2, --N(M)SO.sub.2R.sup.2.sub.F, and C(M)(SO.sub.2R.sup.2.sub.F).sub.2, wherein M comprises H, an alkali cation, or ammonium; R.sup.2.sub.F groups comprises alkyl of 1 to 14 carbon atoms which may optionally include ether oxygens or aryl of 6 to 12 carbon atoms where the alkyl or aryl groups may be perfluorinated or partially fluorinated; and n is 1 or 2 for 1a, and n is 1, 2, or 3 for 1b. These ion exchange polymers are useful in preparing catalyst coated membranes and membrane electrode assemblies used in fuel cells.« less

Enhanced near-surface ozone under heatwave conditions in a Mediterranean island.

PubMed

Pyrgou, Andri; Hadjinicolaou, Panos; Santamouris, Mat

2018-06-15

Near-surface ozone is enhanced under particular chemical reactions and physical processes. This study showed the seasonal variation of near-surface ozone in Nicosia, Cyprus and focused in summers when the highest ozone levels were noted using a seven year hourly dataset from 2007 to 2014. The originality of this study is that it examines how ozone levels changed under heatwave conditions (defined as 4 consecutive days with daily maximum temperature over 39 °C) with emphasis on specific air quality and meteorological parameters with respect to non-heatwave summer conditions. The influencing parameters had a medium-strong positive correlation of ozone with temperature, UVA and UVB at daytime which increased by about 35% under heatwave conditions. The analysis of the wind pattern showed a small decrease of wind speed during heatwaves leading to stagnant weather conditions, but also revealed a steady diurnal cycle of wind speed reaching a peak at noon, when the highest ozone levels were noted. The negative correlation of NOx budget with ozone was further increased under heatwave conditions leading to steeper lows of ozone in the morning. In summary, this research encourages further analysis into the persistent weather conditions prevalent during HWs stimulating ozone formation for higher temperatures.

Orthogonally interdigitated shielded serpentine travelling wave cathode ray tube deflection structure

DOEpatents

Hagen, Edward C.; Hudson, Charles L.

1995-01-01

A new deflection structure (12) which deflects a beam of charged particles, uch as an electron beam (15), includes a serpentine set (20) for transmitting a deflection field, and a shielding frame (25) for housing the serpentine set (20). The serpentine set (20) includes a vertical serpentine deflection element (22) and a horizontal serpentine deflection element (24). These deflection elements (22, 24) are identical, and are interdigitatedly and orthogonally disposed relative to each other, for forming a central transmission passage (75), through which the electron beam (15) passes, and is deflected by the deflection field, so as to minimize drift space signal distortion. The shielding frame (25) includes a plurality of ground blocks (26, 28, 30, 32), and forms an internal serpentine trough (77) within these ground blocks, for housing the serpentine set (20). The deflection structure (12) further includes a plurality of feedthrough connectors (35, 37, 35I, 37I), which are inserted through the shielding frame (25), and which are electrically connected to the serpentine set (20).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xiao, Zhenyu; Yang, Xiao; Zhao, Siwei

Eight new metal–organic hybrid materials, namely {Cd(Tcph)(4,4′-bipy)_1_/_2} (1), {[Cd_2(Tcph)_2(1,4-bimb)_1_/_2(H_2O)_4]·H_2O} (2), {Cd_2(Tcph)_2(1,4-bmimb)_1_/_2(H_2O)_4} (3), {Cd(Tcph)(1,2-bmimb)} (4), {Cu(Tcph)(1,4-bimb)(H_2O)} (5), {[Co(Tcph)(1,4-bimb)_1_/_2(H_2O)_3]·(H_2O)} (6), {Zn(Tcph)(1,2-bimb)} (7), {Cu_2(Tcph)_2(1,2-bimb)(H_2O)_4} (8), where Tcph=tetrachlorophthalate acid, 4,4′-bipy=4,4′-bipyridine, 1,4-bimb=1,4-bis(imidazol-1-ylmethyl)benzene, 1,4-bmimb=1,4-bis(2-methylimidazol-1-ylmethyl)benzene, 1,2-bimb=1,2-bis(imidazol-1-ylmethyl)-benzene, 1,2-bmimb=1,2-bis(2-methylimidazol-1-ylmethyl)benzene, have been synthesized and characterized. Their structures are determined by single crystal X-ray diffraction and further characterized by infrared spectra (IR) and thermogravimetric (TG) analyses. Complex 1, 4 and 7 display 2D layer structures. 1 possesses two-dimensional sheet containing an unusual [Cd(Tcph)] chains linked by 4,4′-bipy co-ligand, while 4 and 7 hold the similar 4-connected 4{sup 4}-sql nets. Complex 2 and 3 feature a similar three dimensional (3D) internal compensationmore » structure with a topology of {4"2·6"3·8}{sub 2}{6"3}. 5 is a novel 2-fold self-penetrating 3D network with 4-coordinated 6{sup 5}·8–CdSO{sub 4} subnets. The ladder-like chains of 6 are further connected through O–H···O interactions to yield a 3D supramolecular structure. 8 is a discrete tetranuclear complex. The thermal stabilities of 1–8 and the luminescent properties of 1–4 and 7 in the solid state are also discussed. - Graphical abstract: Structure diversity and photoluminescence of eight new metal–organic hybrid materials constructed by Tetrachlorophthalate acid and different N-donor coligands are discussed in the context. - Highlights: • Eight new coordination polymers were synthesized based on mix-ligand strategy. • Complex 2 and 3 feature a similar 3D structure with {4"2·6"3·8}{sub 2}{6"3} topology. • Seven coordination modes of tetrachlorophthalic anions have been found.« less

In-situ functionalization of mesoporous hexagonal ZnO synthesized in task specific ionic liquid as a photocatalyst for elimination of SO2, NOx, and CO

NASA Astrophysics Data System (ADS)

Kowsari, Elaheh; Abdpour, Soheil

2017-12-01

A novel mesoporous structure of zinc oxide was synthesized in hydrothermal autocalve in the presence of a functional ionic liquid (FIL) {[CH2CH2] O2 (mm)2}. This FIL with ether groups was used simultaneously as a designer templating agent and a source of the hydroxyl radical. The presence of this ionic liquid led to producing ethylene glycol in the reaction media, which adsorb on the surface of mesoporous hexagonal ZnO plates. These mesoporous structures can adsorb pollutant gases and increase photocatalytic oxidation of pollutant gases in compare with commercial ZnO nanoparticles and agglomerated nanoparticles synthesized in this work. XPS data confirmed ethylene glycol production by the ionic liquid, which could prove a role for ionic liquids as designers. The estimated BET surface area values of ZnO hexagonal mesoporous plates and agglomerated particles were 84 m2/g and 12 m2/g respectively. Optical properties of the mesoporous structures were analyzed by photoluminescence spectroscopy and diffuse reflectance UV-visible spectroscopy. The performance of these structures as efficient photocatalysts was further demonstrated by their removal of NOx, SO2, and CO under UV irradiation. The removal of NOx, SO2, and CO under UV irradiation was 56%, 81%, and 35% respectively, after 40 min of irradiation time. Reusability of the photocatalyst was determined; the results show no significant decrease of activity of photocatalyst. after five cycles.

Compressibility and reversible amorphization of thaumasite Ca3Si(OH)6(CO3)(SO4)·12H2O pressurized in methanol-ethanol-H2O up to 5 GPa

NASA Astrophysics Data System (ADS)

Likhacheva, A. Yu.; Dementiev, S. N.; Goryainov, S. V.

2017-08-01

The elastic and structure behavior of natural thaumasite compressed in methanol-ethanol-H2O up to 5 GPa was studied by synchrotron powder diffraction with a diamond anvil cell. In the pressure range between 0.0001 and 4.5 GPa, the compression is regular and slightly anisotropic, with a more rigid ab-plane coinciding with the orientation of hydrogen bonds and S-O, C-O bonds in anion groups. The corresponding bulk moduli derived from the third-order Birch-Murnaghan EoS fit are K a = 43(2), K c = 35(2), K T = 39(2) GPa. Rietveld refinements reveal some general features of the structure evolution of thaumasite, which are consistent with the observed elastic anisotropy. The compression within the ab-plane proceeds mainly at the expense of shortening of hydrogen bonds and much lesser decrease of C-O and S-O bonds. In the range of 0.0001-3 GPa the Ca-O polyhedra contract more rapidly along the c-axis as compared to the ab-plane. At about 5 GPa, thaumasite undergoes a reversible transformation to an amorphous phase. The observed behavior differs drastically with that studied previously using helium as the pressure medium, which suggests the effect of He penetration increasing the structure stiffness. Without helium support, the thaumasite structure is preserved only up to 4.5 GPa.

Proceedings of the Workshop on Gulf Stream Structure and Variability Held at Research Triangle Park, North Carolina on 1-2 April 1982.

DTIC Science & Technology

1982-04-01

Fear. Deep Sea Res., 16, 225-231. Salby, M. L., 1981: Rossby normal modes in nonuniform background configurations. Part I: Simple fields. Part II...CUJRRENT METER 1363 m~ 1/4" WIRE So - 1I? GLASS FLOATS IGO I CHAIN 720 m ANCHOR lAIR W1145141 3300 I- Fig. 2. Florida Current test mooring 325

Semiconductor Terahertz Technology

DTIC Science & Technology

2009-06-15

is found in IJI-V quantum cascade lasers (QCLs). 1.I Brief overview of 5i-based QCL development Various groups have obtained electroluminescence from...sources and detectors of far-IR radiation in the range of 12-30 flm. These devices, especially quantum cascade lasers (QCLs) require efficient ...elements and their alloys that can be developed on Si substrates. The design work focused on the structure of the so-called quantum cascade laser

Neutron Spectroscopy Using LiF Thin-Film Detectors

DTIC Science & Technology

2013-03-01

Michael A. Ford, BS Second Lieutenant, USAF Approved: LTC Stephen R. McHale (Chairman) Date John W. McClory, PhD (Member) Date Justin A. Clinton, PhD...Member) Date AFIT-ENP-13-M-10 Abstract A stacked array of segmented micro-structured semiconductor neutron detectors (MSNDs) has been fabricated to...conveniently available from radioisotopes , reactions involving incident protons, deuterons, and so on must rely on artificially accelerated particles [12

Effects of high energy radiation on the mechanical properties of epoxy graphite fiber reinforced composites

NASA Technical Reports Server (NTRS)

Gilbert, R. D.; Fornes, R. E.; Memory, J. D.

1983-01-01

The effects of high energy radiation on mechanical properties and on the molecular and structural properties of graphite fiber reinforced composites are assessed so that durability in space applications can be predicted. A listing of composite systems irradiated along with the maximum radiation dose applied and type of mechanical tests performed is shown. These samples were exposed to 1/2 MeV electrons.

Unexpectedly large difference of the electron density at the nucleus in the 4p ^2{P}_{{1}/{2},{3}/{2}} fine-structure doublet of Ca^+

NASA Astrophysics Data System (ADS)

Shi, C.; Gebert, F.; Gorges, C.; Kaufmann, S.; Nörtershäuser, W.; Sahoo, B. K.; Surzhykov, A.; Yerokhin, V. A.; Berengut, J. C.; Wolf, F.; Heip, J. C.; Schmidt, P. O.

2017-01-01

We measured the isotope shift in the ^2{S}_{{1}/{2}} → ^2{P}_{{3}/{2}} (D2) transition in singly ionized calcium ions using photon recoil spectroscopy. The high accuracy of the technique enables us to compare the difference between the isotope shifts of this transition to the previously measured isotopic shifts of the ^2{S}_{{1}/{2}} → ^2{P}_{{1}/{2}} (D1) line. This so-called splitting isotope shift is extracted and exhibits a clear signature of field shift contributions. From the data, we were able to extract the small difference of the field shift coefficient and mass shifts between the two transitions with high accuracy. This J-dependence is of relativistic origin and can be used to benchmark atomic structure calculations. As a first step, we use several ab initio atomic structure calculation methods to provide more accurate values for the field shift constants and their ratio. Remarkably, the high-accuracy value for the ratio of the field shift constants extracted from the experimental data is larger than all available theoretical predictions.

Gravitational force and torque on a solar power satellite considering the structural flexibility

NASA Astrophysics Data System (ADS)

Zhao, Yi; Zhang, Jingrui; Zhang, Yao; Zhang, Jun; Hu, Quan

2017-11-01

The solar power satellites (SPS) are designed to collect the constant solar energy and beam it to Earth. They are traditionally large in scale and flexible in structure. In order to obtain an accurate model of such system, the analytical expressions of the gravitational force, gravity gradient torque and modal force are investigated. They are expanded to the fourth order in a Taylor series with the elastic displacements considered. It is assumed that the deformation of the structure is relatively small compared with its characteristic length, so that the assumed mode method is applicable. The high-order moments of inertia and flexibility coefficients are presented. The comprehensive dynamics of a large flexible SPS and its orbital, attitude and vibration evolutions with different order gravitational forces, gravity gradient torques and modal forces in geosynchronous Earth orbit are performed. Numerical simulations show that an accurate representation of the SPS‧ dynamic characteristics requires the retention of the higher moments of inertia and flexibility. Perturbations of orbit, attitude and vibration can be retained to the 1-2nd order gravitational forces, the 1-2nd order gravity gradient torques and the 1-2nd order modal forces for a large flexible SPS in geosynchronous Earth orbit.

Dietary supplementation with omega-3 polyunsaturated fatty acid-rich oils protects against visible-light-induced retinal damage in vivo.

PubMed

Deng, Qianchun; Wang, Yong; Wang, Chengtao; Ji, Baoping; Cong, Renhuai; Zhao, Lei; Chen, Peng; Zang, Xixi; Lu, Feng; Han, Fei; Huang, Fenghong

2018-04-25

The effects of administering omega-3 (ω-3) polyunsaturated fatty acid (PUFA)-rich oils on visible-light-induced retinal damage were investigated in rabbits. The mole percentages of α-linolenic acid in sea buckthorn berry oil, sea buckthorn oil (SO), sea buckthorn seed oil and flaxseed oil (FO) were 2.12%, 12.98%, 31.56% and 55.41%, respectively. Algal oil (AO) contains 33.34% docosahexaenoic acid. SO has the highest total phenolic content (63.42 ± 0.59 mg SAE per 100 g) amongst these oils. The administration of SO, FO and AO provided structural and functional protection to the retina. In the retina, we observed a significant increase in the levels of DHA in the AO group compared with the normal group. The mechanism of retinal protection by SO, FO and AO involves up-regulating the expression of nuclear factor erythroid-2 related factor 2 and haem oxygenase-1. The levels of interleukin-1 β, tumour necrosis factor-alpha, interleukin-8, and cyclooxygenase 2 in the retina were significantly reduced with AO treatment. The administration of AO resulted in the down-regulation of nuclear factor kappa B mRNA expression. In addition, the treatment with AO significantly attenuated the light-induced apoptosis and angiogenesis in the retina. These results suggest that dietary ω-3 PUFA-rich oils protect against visible-light-induced retinal damage.

Unveiling the nucleon tensor charge at Jefferson Lab: A study of the SoLID case

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ye, Zhihong; Sato, Nobuo; Allada, Kalyan

2017-01-27

Here, future experiments at the Jefferson Lab 12 GeV upgrade, in particular, the Solenoidal Large Intensity Device (SoLID), aim at a very precise data set in the region where the partonic structure of the nucleon is dominated by the valence quarks. One of the main goals is to constrain the transversity quark distributions. We apply recent theoretical advances of the global QCD extraction of the transversity distributions to study the impact of future experimental data from the SoLID. Especially, we develop a model-independent method based on the hessian matrix analysis that allows to estimate the uncertainties of the transversity quarkmore » distributions and their tensor charge contributions extracted from the pseudo-data for the SoLID. Both u and d-quark transversity distributions are shown to be very well constrained in the kinematical region of the future experiments with the proton and the effective neutron targets.« less

Stereochemical and electronic control of M-SO/sub 2/ bonding geometry in d/sup 6/ molybdenum and tungsten SO/sub 2/ complexes: novel n/sup 1/reverse arrown/sup 2/ SO/sub 2/ linkage isomerization in Mo(CO)/sub 2/(PPh/sub 3/)/sub 2/(CNR)(SO/sub 2/) and structures of Mo(CO)/sub 3/(P-i-Pr/sub 3/)/sub 2/(SO/sub 2/) and (Mo(CO)/sub 2/(py)(PPh/sub 3/)(. mu. -SO/sub 2/))/sub 2/

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kubas, G.J.; Jarvinen, G.D.; Ryan, R.R.

1983-04-06

New complexes, mer,trans,M(CO)/sub 3/(PR/sub 3/)/sub 2/(SO/sub 2/) (M = Mo,W; R = Ph,Cy,i-Pr) (I), cis,trans-Mo(CO)/sub 2/-(PPh/sub 3/)/sub 2/(SO/sub 2/)(L) (L = NCMe,py,CNCy,CN-t-Bu and CN(p-tolyl))(II), and (Mo(CO)/sub 2/(py)(PPh/sub 3/)(..mu..-SO/sub 2/))/sub 2/, have been prepared and characterized by infrared spectroscopy, /sup 17/O and /sup 31/P NMR spectroscopy, and X-ray crystallography. Syntheses for fac-Mo(CO)/sub 3/(n/sup 2/-SO/sub 2/)(LL) (LL = dppe,bpy,phen,2 py) have also been developed. Depending upon L, II has been found to coordinate SO/sub 2/ either in the S-bonded (n/sup 1/ planar) or O,S-bonded (n/sup 2/) geometries. Remarkably, for L = CNCy or CN-t-Bu, II has been found to contain, in themore » solid state, an apparent equimixture of both coordination types. Isomerization of fac-M(CO)/sub 3/(dppe)(n/sup 2/-SO/sub 2/) (M=Mo,w; dppe = 1,2-bis(diphenylphosphino)ethane) to an n/sup 1/-planar SO/sub 2/ form, mer-M(CO)/sub 3/(dppe)(SO/sub 2/), has also been found to occur. Thus, control of the SO/sub 2/ coordination geometry has been achieved by varying either the electronic properties of the ancillary ligands or their disposition with respect to the SO/sub 2/. The X-ray crystal structure of mer,trans-Mo(CO)/sub 3/(P-i-Pr/sub 3/)/sub 2/(SO/sub 2/) revealed n/sup 1/-planar SO/sub 2/ binding, the first example of this geometry for group 6 metals. The M-S distance, 2.239 (3) angstrom, is the longest such distance for this geometry recorded to date. Crystal data: Pbca, Z=8, a=24.712(8) angstrom, b=16.033(6) angstrom, c=14.058(5) angstrom, R=0.079 for 2934 reflections with Igreater than or equal to2sigma(I). The structure of (Mo(CO)/sub 2/(py)(PPh/sub 3/)(..mu..-SO/sub 2/))/sub 2/ showed a novel SO/sub 2/ bridging geometry in which all three atoms of SO/sub 2/ are metal coordinated. Crystal data: P1, Z=1, a=14.883(4) angstrom, b=9.264(2) angstrom, c=10.808(2) angstrom, R=0.039 for 3282 reflections with Igreater than or equal to2sigma(I).« less

Is the glass half empty or half full? A novel "philosophical" approach to the "mystery" of the so-called ferrule effect.

PubMed

Stavridakis, Minos; Brokos, Yiannis; Krejci, Ivo

2018-06-01

The prognosis of endodontically treated teeth has traditionally been associated with the presence of the so-called ferrule effect that is generally related with the presence of a minimum of 1-2 mm of sound tooth structure at the cervical area of parallel axial walls that totally encircle the tooth. Even though all of these factors are well desired, one should question if their absence should condemn a tooth and compel extraction as the only logical treatment plan option. For this reason an hypothesis is being formed that associates the aforementioned factors not with the presence of the so-called ferrule effect, but rather with the resistance form of the preparation that is being provided by the sound tooth structure at the cervical area of the tooth. When the desired resistance form is provided by sound tooth structure of endodontically treated teeth, then less lateral forces are being transferred to the post & core and subsequently to the root of the teeth, thus minimizing the chances of decementation of the post & core or worst fracture of the root. Even more important, if this hypothesis may be further entertained, then even when the so-called ferrule effect is not present, the teeth may not be extracted, but alternative strategies for post & core restorations may be investigated, such a more flexible carbon- or glass-fiber posts & core build ups made from flowable resin composite that may accommodate for the increased lateral forced exerted to the post & core complex during function. Copyright © 2018 Elsevier Ltd. All rights reserved.

Cu(II) and Cu(I) complexes with 1,2-dithiosquarate as a ligand; from molecular compounds to supramolecular network structures

NASA Astrophysics Data System (ADS)

Calatayud, M. Luisa; Castro, Isabel; Julve, Miguel; Sletten, Jorunn

2008-03-01

Four new complexes of copper(II) and/or copper(I) with 1,2-dtsq as a ligand have been synthesized and characterized by single crystal X-ray diffraction methods, [Cu II(terpy)(1,2-dtsq)] ( 1), [Cu II(dmen)(1,2-dtsq)] n ( 2), {[Cu II(dmen) 2][Cu I(1,2-dtsq)] 2} n·2nH 2O( 3) and {[Cu II(men) 2][Cu I (1,2-dtsq)] 2} n·nH 2O ( 4) (1,2-dtsq = 1,2-dithiosquarate, dianion of 3,4-dimercapto-1-cyclobutene-1,2-dione; dmen = N, N-dimethylethylenediamine; men = N-methylethylenediamine, terpy = 2,2':6,2″-terpyridine). Compound 1 consists of neutral [Cu II(terpy)(1,2-dtsq)] mononuclear units which are held together by O⋯H-C and van der Waals interactions. Compound 2 is built of neutral [Cu II(dmen)(1,2-dtsq)] entities which are connected through weak Cu-S (pairs) and Cu-O (single) interactions into a layer structure. The structures of 3 and 4 feature polynuclear [Cu(1,2-dtsq)]nn- chains, in which dtsq groups are linking copper(I) ions in the μ-1,1, μ-1,1,1 and μ-1,2 bridging modes. The dtsq groups in these chains connect to the copper(II) ions of the [Cu IIL 2] 2+ cations [L being the bidentate dmen ( 3) and men ( 4) ligands], but in different manners in the two structures. The connections in compound 3 are unsymmetrical, so that columns of {[Cu II(dmen) 2][Cu I(1,2-dtsq)] 2} n where the copper(II) ions bind to 1,2-dtsq oxygen atoms with relatively strong axial bonds may be identified. These columns are further connected to each other through weak axial Cu II⋯S interactions, creating a three-dimensional (3D) network with channels containing the solvent water. In compound 4, on the other hand, the two crystallographically independent cations each forms a symmetrical link between the anionic chains through, respectively, O-Cu II-O and S-Cu II-S axial bonds, again creating a 3D structure with channels running parallel to the chain axis. The reduction of copper(II) to copper(I) by 1,2-dtsq is precluded when the coordination sphere of the copper(II) ion is partially blocked with the tridentate terpy ligand whereas this process occurs when the blocking ligands are the bidentate dmen and men groups.

Endoscopic sphincterotomy: follow-up evaluation of effects on the sphincter of Oddi.

PubMed

Geenen, J E; Toouli, J; Hogan, W J; Dodds, W J; Stewart, E T; Mavrelis, P; Riedel, D; Venu, R

1984-10-01

Endoscopic sphincterotomy (ES) alters the structure and motor function of the sphincter of Oddi (SO). The magnitude and duration of these changes, however, have not been critically examined. Before ES, 22 patients with common bile duct stones were evaluated by endoscopic retrograde cholangiography. The pressure gradient between the common bile duct and the duodenum, the SO basal pressure, and the SO peak phasic pressures were obtained. After ES, the electrosurgical incision length was determined using the extended papillotome and an inflated Fogarty balloon as reference. A high correlation existed between the endoscopist's estimate of ES incision size using this technique and the actual length of simulated incisions fashioned in cardboard mounts. These studies were repeated in all 22 patients at 1-yr follow-up and in 8 of these patients at 2-yr follow-up. At 12 mo and 24 mo after ES, the common bile duct (CBD) to duodenal pressure gradient and the sphincter of Oddi basal pressure were virtually eliminated. The amplitude of SO phasic contractions was significantly diminished 12 mo after ES (124 +/- 16 mmHg to 37 +/- 10 mmHg; p less than 0.001), but 24 mo after ES, SO phasic contraction amplitude was not significantly different from the values before ES. Incision length at 1-yr follow-up was reduced in the group of 22 patients from 11.6 +/- 0.8 mm to 8.3 +/- 0.5 mm (p less than 0.001), and in the group of 8 patients from 11.0 +/- 1.5 mm to 7.5 +/- 0.7 mm (p less than 0.025). After an additional 12 mo, however, i.e., 24 mo after ES, the incision length was 6.5 +/- 0.7 mm. There was no significant difference in incision length between the 12-mo and 24-mo examinations. We conclude that after ES, incision length decreases during the first year. There appears to be no further significant reduction in incision length at 2 yr. In addition, the reduction of the CBD to duodenal pressure gradient and the SO basal pressure remain unchanged for at least 2 yr. These manometric findings support the observation that after ES the enlarged opening of the CBD into the duodenum remains open for at least 2 yr.

Tatarinovite Ca3Al(SO4)[B(OH)4](OH)6 · 12H2O, a new ettringite-group mineral from the Bazhenovskoe deposit, Middle Urals, Russia, and its crystal structure

NASA Astrophysics Data System (ADS)

Chukanov, N. V.; Kasatkin, A. V.; Zubkova, N. V.; Britvin, S. N.; Pautov, L. A.; Pekov, I. V.; Varlamov, D. A.; Bychkova, Ya. V.; Loskutov, A. B.; Novgorodova, E. A.

2016-12-01

A new mineral, tatarinovite, ideally Ca3Al(SO4)[B(OH)4](OH)6 · 12H2O, has been found in cavities of rhodingites at the Bazhenovskoe chrysotile asbestos deposit, Middle Urals, Russia. It occurs (1) colorless, with vitreous luster, bipyramidal crystals up to 1 mm across in cavities within massive diopside, in association with xonotlite, clinochlore, pectolite and calcite, and (2) as white granular aggregates up to 5 mm in size on grossular with pectolite, diopside, calcite, and xonotlite. The Mohs hardness is 3; perfect cleavage on (100) is observed. D meas = 1.79(1), D calc = 1.777 g/cm3. Tatarinovite is optically uniaxial (+), ω = 1.475(2), ɛ = 1.496(2). The IR spectrum contains characteristic bands of SO4 2-, CO3 2-, B(OH)4 -, B(OH)3, Al(OH)6 3-, Si(OH)6 2-, OH-, and H2O. The chemical composition of tatarinovite (wt %; ICP-AES; H2O was determined by the Alimarin method; CO2 was determined by selective sorption on askarite) is as follows: 27.40 CaO, 4.06 B2O3, 6.34 A12O3, 0.03 Fe2O3, 2.43 SiO2, 8.48 SO3, 4.2 CO2, 46.1 H2O, total is 99.04. The empirical formula (calculated on the basis of 3Ca apfu) is H31.41Ca3.00(Al0.76Si0.25)Σ1.01 · (B0.72S0.65C0.59)Σ1.96O24.55. Tatarinovite is hexagonal, space gr. P63, a = 11.1110(4) Å, c = 10.6294(6) Å, V = 1136.44(9) A3, Z = 2. Its crystal chemical formula is Ca3(Al0.70Si0.30) · {[SO4]0.34[B(OH)4]0.33[CO3]0.24}{[SO4]0.30[B(OH)4]0.34[CO3]0.30[B(OH)3]0.06}(OH5·73O0.27) · 12H2O. The strongest reflections of the powder X-ray diffraction pattern [ d, Å ( I, %) ( hkl)] are 9.63 (100) (100), 5.556 (30) (110), 4.654 (14) (102), 3.841 (21) (112), 3.441 (12) (211), 2.746 (10) (302), 2.538 (12) (213). Tatarinovite was named in memory of the Russian geologist and petrologist Pavel Mikhailovich Tatarinov (1895-1976), a well-known specialist in chrysotile asbestos deposits. Type specimens have been deposited at the Fersman Mineralogical Museum of the Russian Academy of Sciences, Moscow.

Reaction of SO2 with OH in the atmosphere.

PubMed

Long, Bo; Bao, Junwei Lucas; Truhlar, Donald G

2017-03-15

The OH + SO 2 reaction plays a critical role in understanding the oxidation of SO 2 in the atmosphere, and its rate constant is critical for clarifying the fate of SO 2 in the atmosphere. The rate constant of the OH + SO 2 reaction is calculated here by using beyond-CCSDT correlation energy calculations for a benchmark, validated density functional methods for direct dynamics, canonical variational transition state theory with anharmonicity and multidimensional tunneling for the high-pressure rate constant, and system-specific quantum RRK theory for pressure effects; the combination of these methods can compete in accuracy with experiments. There has been a long-term debate in the literature about whether the OH + SO 2 reaction is barrierless, but our calculations indicate a positive barrier with an transition structure that has an enthalpy of activation of 0.27 kcal mol -1 at 0 K. Our results show that the high-pressure limiting rate constant of the OH + SO 2 reaction has a positive temperature dependence, but the rate constant at low pressures has a negative temperature dependence. The computed high-pressure limiting rate constant at 298 K is 1.25 × 10 -12 cm 3 molecule -1 s -1 , which agrees excellently with the value (1.3 × 10 -12 cm 3 molecule -1 s -1 ) recommended in the most recent comprehensive evaluation for atmospheric chemistry. We show that the atmospheric lifetime of SO 2 with respect to oxidation by OH depends strongly on altitude (in the range 0-50 km) due to the falloff effect. We introduce a new interpolation procedure for fitting the combined temperature and pressure dependence of the rate constant, and it fits the calculated rate constants over the whole range with a mean unsigned error of only 7%. The present results provide reliable kinetics data for this specific reaction, and also they demonstrate convenient theoretical methods that can be reliable for predicting rate constants of other gas-phase reactions.

Recent applications of small-angle neutron scattering in strongly interacting soft condensed matter

NASA Astrophysics Data System (ADS)

Wignall, G. D.; Melnichenko, Y. B.

2005-08-01

Before the application of small-angle neutron scattering (SANS) to the study of polymer structure, chain conformation studies were limited to light and small-angle x-ray scattering techniques, usually conducted in dilute solution owing to the difficulties of separating the inter- and intrachain contributions to the structure. The unique role of neutron scattering in soft condensed matter arises from the difference in the coherent scattering length between deuterium (bD = 0.67 × 10-12 cm) and hydrogen (bH = -0.37 × 10-12 cm), which results in a marked difference in scattering power (contrast) between molecules synthesized from normal (hydrogeneous) and deuterated monomer units. Thus, deuterium labelling techniques may be used to 'stain' molecules and make them 'visible' in the condensed state and other crowded environments, such as concentrated solutions of overlapping chains. For over two decades, SANS has proved to be a powerful tool for studies of structure-property relationships in polymeric systems and has made it possible to extract unique information about their size, shape, conformational changes and molecular associations. These applications are now so numerous that an exhaustive review of the field is no longer practical, so the authors propose to focus on the use of SANS for studies of strongly interacting soft matter systems. This paper will therefore discuss basic theory and practical aspects of the technique and will attempt to explain the physics of scattering with the minimum of unnecessary detail and mathematical rigour. Examples will be given to demonstrate the power of SANS and to show how it has helped to unveil universal aspects of the behaviour of macromolecules in such apparently diverse systems as polymer solutions, blends, polyelectrolytes and supercritical mixtures. The aim of the authors is to aid potential users who have a general scientific background, but no specialist knowledge of scattering, to understand the potential of the technique and, if they so choose, to apply it to provide new information in areas of their own particular research interests.

Study of structural change in volcanic and geothermal areas using seismic tomography

NASA Astrophysics Data System (ADS)

Mhana, Najwa; Foulger, Gillian; Julian, Bruce; peirce, Christine

2014-05-01

Long Valley caldera is a large silicic volcano. It has been in a state of volcanic and seismic unrest since 1978. Farther escalation of this unrest could pose a threat to the 5,000 residents and the tens of thousands of tourists who visit the area. We have studied the crustal structure beneath 28 km X 16 km area using seismic tomography. We performed tomographic inversions for the years 2009 and 2010 with a view to differencing it with the 1997 result to look for structural changes with time and whether repeat tomography is a capable of determining the changes in structure in volcanic and geothermal reservoirs. Thus, it might provide a useful tool to monitoring physical changes in volcanoes and exploited geothermal reservoirs. Up to 600 earthquakes, selected from the best-quality events, were used for the inversion. The inversions were performed using program simulps12 [Thurber, 1983]. Our initial results show that changes in both V p and V s were consistent with the migration of CO2 into the upper 2 km or so. Our ongoing work will also invert pairs of years simultaneously using a new program, tomo4d [Julian and Foulger, 2010]. This program inverts for the differences in structure between two epochs so it can provide a more reliable measure of structural change than simply differencing the results of individual years.

Electrical characterization and modelization of CaCu3Ti4O12 polycrystalline ceramics

NASA Astrophysics Data System (ADS)

Cheballah, Chafe; Valdez-Nava, Zarel; Laudebat, Lionel; Guillemet-Fritsch, Sophie; Lebey, Thierry

2015-06-01

Since the observation almost 15 years ago of the so-called "colossal" dielectric permittivity behavior in CaCu3Ti4O12 (CCTO) ceramics, several works have been undertaken to understand its physical origin interfacial polarization being the most likelihood. In this paper, (C-V) measurements, commonly used on semiconducting materials have been used to characterize CCTO samples. Their results may be described by a head-to-tail double metal-insulating-semiconductor (MIS) structure. A comparison between experimental and numerical simulation results of such a structure shows a good agreement, whatever the frequency range. Furthermore, this model explains the non-symmetrical behavior of the electrical response of this material, a property still not taken into account by today's commonly known models. Contribution to the topical issue "Electrical Engineering Symposium (SGE 2014) - Elected submissions", edited by Adel Razek

Imagine the Universe! The Anatomy of Black Holes. Probing the Structure & Evolution of the Cosmos. An Information and Activity Booklet. Grades 9-12, 1998-1999.

ERIC Educational Resources Information Center

Whitlock, Laura A.; Granger, Kara C.; Mahon, Jane D.

The information provided in this booklet is meant to give the necessary background information so that the science of black holes can be taught confidently to secondary students. The featured activities can be used to engage and excite students about the topic of black holes in different disciplines and in a number of ways. Activities include: (1)…

The complete O (αs2) non-singlet heavy flavor corrections to the structure functions g1,2ep (x ,Q2), F1,2,Lep (x ,Q2), F1,2,3ν (ν bar) (x ,Q2) and the associated sum rules

NASA Astrophysics Data System (ADS)

Blümlein, Johannes; Falcioni, Giulio; De Freitas, Abilio

2016-09-01

We calculate analytically the flavor non-singlet O (αs2) massive Wilson coefficients for the inclusive neutral current non-singlet structure functions F1,2,Lep (x ,Q2) and g1,2ep (x ,Q2) and charged current non-singlet structure functions F1,2,3ν (ν bar) p (x ,Q2), at general virtualities Q2 in the deep-inelastic region. Numerical results are presented. We illustrate the transition from low to large virtualities for these observables, which may be contrasted to basic assumptions made in the so-called variable flavor number scheme. We also derive the corresponding results for the Adler sum rule, the unpolarized and polarized Bjorken sum rules and the Gross-Llewellyn Smith sum rule. There are no logarithmic corrections at large scales Q2 and the effects of the power corrections due to the heavy quark mass are of the size of the known O (αs4) corrections in the case of the sum rules. The complete charm and bottom corrections are compared to the approach using asymptotic representations in the region Q2 ≫mc,b2. We also study the target mass corrections to the above sum rules.

Push type fastener

NASA Technical Reports Server (NTRS)

Jackson, Steven A. (Inventor)

1994-01-01

A push type fastener for fastening a movable structural part (41) to a fixed structural part (43), wherein the coupling and decoupling actions are both a push type operation, the fastener consisting of a plunger (12) having a shank (20) with a plunger head (18) at one end and a threaded end portion (26a) at the other end, an expandable grommet (14) adapted to receive the plunger shank (20) therethrough, and an attachable head (16) which is securable to the threaded end of the plunger shank (20). The fastener (10) requires each structural part (41, 43) to be provided with an aperture (45, 46) and the attachable head (16) to be smaller than the aperture (46) in the second structural part. The plunger (12) is extensible through the grommet (14) and is structurally configured with an external camming surface (25) which is cooperatively engageable with internal surfaces (38) of the grommet so that when the plunger is inserted in the grommet, the relative positioning of said cooperable camming surfaces determines the expansion of the grommet. Coupling of the parts is effected when the grommet is inserted in the aperture (46) in the fixed structural part (43) and expanded by pushing the plunger head (18) and plunger at least a minimal distance through the grommet. Decoupling is effected by pushing the attachable head (16).

Genomic instability related to zinc deficiency and excess in an in vitro model: is the upper estimate of the physiological requirements recommended for children safe?

PubMed

Padula, Gisel; Ponzinibbio, María Virginia; Gambaro, Rocío Celeste; Seoane, Analía Isabel

2017-08-01

Micronutrients are important for the prevention of degenerative diseases due to their role in maintaining genomic stability. Therefore, there is international concern about the need to redefine the optimal mineral and vitamin requirements to prevent DNA damage. We analyzed the cytostatic, cytotoxic, and genotoxic effect of in vitro zinc supplementation to determine the effects of zinc deficiency and excess and whether the upper estimate of the physiological requirement recommended for children is safe. To achieve zinc deficiency, DMEM/Ham's F12 medium (HF12) was chelated (HF12Q). Lymphocytes were isolated from healthy female donors (age range, 5-10 yr) and cultured for 7 d as follows: negative control (HF12, 60 μg/dl ZnSO 4 ); deficient (HF12Q, 12 μg/dl ZnSO 4 ); lower level (HF12Q + 80 μg/dl ZnSO 4 ); average level (HF12Q + 180 μg/dl ZnSO 4 ); upper limit (HF12Q + 280 μg/dl ZnSO 4 ); and excess (HF12Q + 380 μg/dl ZnSO 4 ). The comet (quantitative analysis) and cytokinesis-block micronucleus cytome assays were used. Differences were evaluated with Kruskal-Wallis and ANOVA (p < 0.05). Olive tail moment, tail length, micronuclei frequency, and apoptotic and necrotic percentages were significantly higher in the deficient, upper limit, and excess cultures compared with the negative control, lower, and average limit ones. In vitro zinc supplementation at the lower and average limit (80 and 180 μg/dl ZnSO 4 ) of the physiological requirement recommended for children proved to be the most beneficial in avoiding genomic instability, whereas the deficient, upper limit, and excess (12, 280, and 380 μg/dl) cultures increased DNA and chromosomal damage and apoptotic and necrotic frequencies.

Preliminary crystallographic analysis of salicylate 1,2-dioxygenase from Pseudaminobacter salicylatoxidans

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matera, I.; Ferraroni, M.; Bürger, S.

2006-06-01

Salicylate 1,2-dioxygenase, a new ring-fission dioxygenase from the naphthalenesulfonate-degrading strain P. salicylatoxidans, which oxidizes salicylate to 2-oxohepta-3,5-dienedioic acid by a novel ring-fission mechanism, has been crystallized. The crystals obtained give diffraction data to 2.9 Å resolution which could assist in the elucidation of the catalytic mechanism of this peculiar dioxygenase. Salicylate 1,2-dioxygenase, a new ring-fission dioxygenase from the naphthalenesulfonate-degrading strain Pseudaminobacter salicylatoxidans which oxidizes salicylate to 2-oxohepta-3,5-dienedioic acid by a novel ring-fission mechanism, has been crystallized. Diffraction-quality crystals of salicylate 1,2-dioxygenase were obtained using the sitting-drop vapour-diffusion method at 277 K from a solution containing 10%(w/v) ethanol, 6%(w/v) PEG 400,more » 0.1 M sodium acetate pH 4.6. Crystals belong to the primitive tetragonal space group P4{sub 3}2{sub 1}2 or P4{sub 1}2{sub 1}2, with unit-cell parameters a = 133.3, c = 191.51 Å. A complete data set at 100 K extending to a maximum resolution of 2.9 Å was collected at a wavelength of 0.8423 Å. Molecular replacement using the coordinates of known extradiol dioxygenases structures as a model has so far failed to provide a solution for salicylate 1,2-dioxygenase. Attempts are currently being made to solve the structure of the enzyme by MAD experiments using the anomalous signal of the catalytic Fe{sup II} ions. The salicylate 1,2-dioxygenase structural model will assist in the elucidation of the catalytic mechanism of this ring-fission dioxygenase from P. salicylatoxidans, which differs markedly from the known gentisate 1,2-dioxygenases or 1-hydroxy-2-naphthoate dioxygenases because of its unique ability to oxidatively cleave salicylate, gentisate and 1-hydroxy-2-naphthoate with high catalytic efficiency.« less

On the relationship between cumulative correlation coefficients and the quality of crystallographic data sets.

PubMed

Wang, Jimin; Brudvig, Gary W; Batista, Victor S; Moore, Peter B

2017-12-01

In 2012, Karplus and Diederichs demonstrated that the Pearson correlation coefficient CC 1/2 is a far better indicator of the quality and resolution of crystallographic data sets than more traditional measures like merging R-factor or signal-to-noise ratio. More specifically, they proposed that CC 1/2 be computed for data sets in thin shells of increasing resolution so that the resolution dependence of that quantity can be examined. Recently, however, the CC 1/2 values of entire data sets, i.e., cumulative correlation coefficients, have been used as a measure of data quality. Here, we show that the difference in cumulative CC 1/2 value between a data set that has been accurately measured and a data set that has not is likely to be small. Furthermore, structures obtained by molecular replacement from poorly measured data sets are likely to suffer from extreme model bias. © 2017 The Protein Society.

Reverse micellar extraction of bromelain from pineapple peel--Effect of surfactant structure.

PubMed

Wan, Jing; Guo, Jingjing; Miao, Zhitong; Guo, Xia

2016-04-15

Pineapple peel is generally disposed or used as compost. This study was focused on extracting bromelain from pineapple peel by using reverse micelles. It was found that gemini surfactant C12-8-C12·2Br (octamethylene-α,ω-bis(dimethyldodecylammonium bromide)) showed distinctive advantage over its monomeric counterpart DTAB (dodecyl trimethyl ammonium bromide); under optimized condition, the bromelain extracted with C12-8-C12·2Br reverse micelle had an activity recovery of 163% and a purification fold of 3.3, while when using DTAB reverse micelle, the activity recovery was 95% and the purification fold was 1.7. Therefore, the spacer of gemini surfactant should play a positive role in bromelain extraction and may suggest the potential of gemini surfactant in protein separation since it has been so far rarely used in relative experiments or technologies. Copyright © 2015 Elsevier Ltd. All rights reserved.

4,4'-Bipyridine-pyroglutamic acid (1/2).

PubMed

Arman, Hadi D; Kaulgud, Trupta; Tiekink, Edward R T

2009-10-31

In the title co-crystal, C(10)H(8)N(2)·2C(5)H(7)NO(3), the 4,4'-bipyridine mol-ecule [dihedral angle between the pyridine rings = 36.33 (11)°] accepts O-H⋯N hydrogen bonds from the two pyroglutamic (pga) acid mol-ecules. The pga mol-ecules at each end of the trimeric aggregate self-associate via centrosymmetric eight-membered amide {⋯HNCO}(2) synthons, so that the crystal structure comprises one-dimensional supra-molecular chains propagating in [13]. C-H⋯O and π-π stacking inter-actions [centroid-centroid separation = 3.590 (2) Å] consolidate the structure.

Elucidating the Phase Transformation of Li 4Ti 5O 12 Lithiation at the Nanoscale

DOE PAGES

Verde, Michael G.; Baggetto, Loïc; Balke, Nina; ...

2016-03-15

Here this work provides insight regarding the fundamental lithiation and delithiation mechanism of the popular lithium ion battery anode material, Li 4Ti 5O 12 (LTO). Our results quantify the extent of reaction between Li 4Ti 5O 12 and Li 7Ti 5O 12 at the nanoscale, during the first cycle. Lithium titanate’s discharge (lithiation) and charge (delithiation) reactions are notoriously difficult to characterize due to the zero-strain transition occurring between the end members Li 4Ti 5O 12 and Li 7Ti 5O 12. Interestingly, however, the latter compound is electronically conductive, while the former is an insulator. We take advantage of thismore » critical property difference by using conductive atomic force microscopy (c-AFM) to locally monitor the phase transition between the two structures at various states of charge. To do so, we perform ex situ characterization on electrochemically cycled LTO thin-films that are never exposed to air. We provide direct confirmation of the manner in which the reaction occurs, which proceeds via percolation channels within single grains. We complement scanning probe analyses with an X-ray photoelectron spectroscopy (XPS) study that identifies and explains changes in the LTO surface structure and composition. Additionally, we provide a computational analysis to describe the unique electronic differences between LTO and its lithiated form.« less

Gene Expression Data from the Moon Jelly, Aurelia, Provide Insights into the Evolution of the Combinatorial Code Controlling Animal Sense Organ Development.

PubMed

Nakanishi, Nagayasu; Camara, Anthony C; Yuan, David C; Gold, David A; Jacobs, David K

2015-01-01

In Bilateria, Pax6, Six, Eya and Dach families of transcription factors underlie the development and evolution of morphologically and phyletically distinct eyes, including the compound eyes in Drosophila and the camera-type eyes in vertebrates, indicating that bilaterian eyes evolved under the strong influence of ancestral developmental gene regulation. However the conservation in eye developmental genetics deeper in the Eumetazoa, and the origin of the conserved gene regulatory apparatus controlling eye development remain unclear due to limited comparative developmental data from Cnidaria. Here we show in the eye-bearing scyphozoan cnidarian Aurelia that the ectodermal photosensory domain of the developing medusa sensory structure known as the rhopalium expresses sine oculis (so)/six1/2 and eyes absent/eya, but not optix/six3/6 or pax (A&B). In addition, the so and eya co-expression domain encompasses the region of active cell proliferation, neurogenesis, and mechanoreceptor development in rhopalia. Consistent with the role of so and eya in rhopalial development, developmental transcriptome data across Aurelia life cycle stages show upregulation of so and eya, but not optix or pax (A&B), during medusa formation. Moreover, pax6 and dach are absent in the Aurelia genome, and thus are not required for eye development in Aurelia. Our data are consistent with so and eya, but not optix, pax or dach, having conserved functions in sensory structure specification across Eumetazoa. The lability of developmental components including Pax genes relative to so-eya is consistent with a model of sense organ development and evolution that involved the lineage specific modification of a combinatorial code that specifies animal sense organs.

From Soybean residue to advanced supercapacitors

PubMed Central

Ferrero, G. A.; Fuertes, A. B.; Sevilla, M.

2015-01-01

Supercapacitor technology is an extremely timely area of research with fierce international competition to develop cost-effective, environmentally friendlier EC electrode materials that have real world application. Herein, nitrogen-doped carbons with large specific surface area, optimized micropore structure and surface chemistry have been prepared by means of an environmentally sound hydrothermal carbonization process using defatted soybean (i.e., Soybean meal), a widely available and cost-effective protein-rich biomass, as precursor followed by a chemical activation step. When tested as supercapacitor electrodes in aqueous electrolytes (i.e. H2SO4 and Li2SO4), they demonstrate excellent capacitive performance and robustness, with high values of specific capacitance in both gravimetric (250–260 and 176 F g−1 in H2SO4 and Li2SO4 respectively) and volumetric (150–210 and 102 F cm−3 in H2SO4 and Li2SO4 respectively) units, and remarkable rate capability (>60% capacitance retention at 20 A g−1 in both media). Interestingly, when Li2SO4 is used, the voltage window is extended up to 1.7 V (in contrast to 1.1 V in H2SO4). Thus, the amount of energy stored is increased by 50% compared to H2SO4 electrolyte, enabling this environmentally sound Li2SO4-based supercapacitor to deliver ~12 Wh kg−1 at a high power density of ~2 kW kg−1. PMID:26568473

From Soybean residue to advanced supercapacitors.

PubMed

Ferrero, G A; Fuertes, A B; Sevilla, M

2015-11-16

Supercapacitor technology is an extremely timely area of research with fierce international competition to develop cost-effective, environmentally friendlier EC electrode materials that have real world application. Herein, nitrogen-doped carbons with large specific surface area, optimized micropore structure and surface chemistry have been prepared by means of an environmentally sound hydrothermal carbonization process using defatted soybean (i.e., Soybean meal), a widely available and cost-effective protein-rich biomass, as precursor followed by a chemical activation step. When tested as supercapacitor electrodes in aqueous electrolytes (i.e. H2SO4 and Li2SO4), they demonstrate excellent capacitive performance and robustness, with high values of specific capacitance in both gravimetric (250-260 and 176 F g(-1) in H2SO4 and Li2SO4 respectively) and volumetric (150-210 and 102 F cm(-3) in H2SO4 and Li2SO4 respectively) units, and remarkable rate capability (>60% capacitance retention at 20 A g(-1) in both media). Interestingly, when Li2SO4 is used, the voltage window is extended up to 1.7 V (in contrast to 1.1 V in H2SO4). Thus, the amount of energy stored is increased by 50% compared to H2SO4 electrolyte, enabling this environmentally sound Li2SO4-based supercapacitor to deliver ~12 Wh kg(-1) at a high power density of ~2 kW kg(-1).

From Soybean residue to advanced supercapacitors

NASA Astrophysics Data System (ADS)

Ferrero, G. A.; Fuertes, A. B.; Sevilla, M.

2015-11-01

Supercapacitor technology is an extremely timely area of research with fierce international competition to develop cost-effective, environmentally friendlier EC electrode materials that have real world application. Herein, nitrogen-doped carbons with large specific surface area, optimized micropore structure and surface chemistry have been prepared by means of an environmentally sound hydrothermal carbonization process using defatted soybean (i.e., Soybean meal), a widely available and cost-effective protein-rich biomass, as precursor followed by a chemical activation step. When tested as supercapacitor electrodes in aqueous electrolytes (i.e. H2SO4 and Li2SO4), they demonstrate excellent capacitive performance and robustness, with high values of specific capacitance in both gravimetric (250-260 and 176 F g-1 in H2SO4 and Li2SO4 respectively) and volumetric (150-210 and 102 F cm-3 in H2SO4 and Li2SO4 respectively) units, and remarkable rate capability (>60% capacitance retention at 20 A g-1 in both media). Interestingly, when Li2SO4 is used, the voltage window is extended up to 1.7 V (in contrast to 1.1 V in H2SO4). Thus, the amount of energy stored is increased by 50% compared to H2SO4 electrolyte, enabling this environmentally sound Li2SO4-based supercapacitor to deliver ~12 Wh kg-1 at a high power density of ~2 kW kg-1.

Potassium alum and aluminum sulfate micro-inclusions in polar ice from Dome Fuji, East Antarctica

NASA Astrophysics Data System (ADS)

Ohno, Hiroshi; Iizuka, Yoshinori; Horikawa, Shinichiro; Sakurai, Toshimitsu; Hondoh, Takeo; Motoyama, Hideaki

2014-03-01

Water-soluble trace constituents affect the physicochemical properties of polar ice. Their structural distribution provides important insights into the formation history of ice and inclusions. We report the first finding of KAl(SO4)2·12H2O (potassium alum) and Al2(SO4)3·nH2O (aluminum sulfate) micro-inclusions in the Dome Fuji ice core, East Antartica, using a micro-Raman technique. Eutectic temperatures of these water-soluble species determined using thermal analysis were -0.4 °C for potassium alum and -8.0 °C for aluminum sulfate. Although the formation process of the aluminum-bearing sulfates remains unclear, the occurrence of these salts largely depends on ice depth.

Heptameric (L12)6/L10 rather than canonical pentameric complexes are found by tandem MS of intact ribosomes from thermophilic bacteria.

PubMed

Ilag, Leopold L; Videler, Hortense; McKay, Adam R; Sobott, Frank; Fucini, Paola; Nierhaus, Knud H; Robinson, Carol V

2005-06-07

Ribosomes are universal translators of the genetic code into protein and represent macromolecular structures that are asymmetric, often heterogeneous, and contain dynamic regions. These properties pose considerable challenges for modern-day structural biology. Despite these obstacles, high-resolution x-ray structures of the 30S and 50S subunits have revealed the RNA architecture and its interactions with proteins for ribosomes from Thermus thermophilus, Deinococcus radiodurans, and Haloarcula marismortui. Some regions, however, remain inaccessible to these high-resolution approaches because of their high conformational dynamics and potential heterogeneity, specifically the so-called L7/L12 stalk complex. This region plays a vital role in protein synthesis by interacting with GTPase factors in translation. Here, we apply tandem MS, an approach widely applied to peptide sequencing for proteomic applications but not previously applied to MDa complexes. Isolation and activation of ions assigned to intact 30S and 50S subunits releases proteins S6 and L12, respectively. Importantly, this process reveals, exclusively while attached to ribosomes, a phosphorylation of L12, the protein located in multiple copies at the tip of the stalk complex. Moreover, through tandem MS we discovered a stoichiometry for the stalk protuberance on Thermus thermophilus and other thermophiles and contrast this assembly with the analogous one on ribosomes from mesophiles. Together with evidence for a potential interaction with the degradosome, these results show that important findings on ribosome structure, interactions, and modifications can be discovered by tandem MS, even on well studied ribosomes from Thermus thermophilus.

Heptameric (L12)6/L10 rather than canonical pentameric complexes are found by tandem MS of intact ribosomes from thermophilic bacteria

PubMed Central

Ilag, Leopold L.; Videler, Hortense; McKay, Adam R.; Sobott, Frank; Fucini, Paola; Nierhaus, Knud H.; Robinson, Carol V.

2005-01-01

Ribosomes are universal translators of the genetic code into protein and represent macromolecular structures that are asymmetric, often heterogeneous, and contain dynamic regions. These properties pose considerable challenges for modern-day structural biology. Despite these obstacles, high-resolution x-ray structures of the 30S and 50S subunits have revealed the RNA architecture and its interactions with proteins for ribosomes from Thermus thermophilus, Deinococcus radiodurans, and Haloarcula marismortui. Some regions, however, remain inaccessible to these high-resolution approaches because of their high conformational dynamics and potential heterogeneity, specifically the so-called L7/L12 stalk complex. This region plays a vital role in protein synthesis by interacting with GTPase factors in translation. Here, we apply tandem MS, an approach widely applied to peptide sequencing for proteomic applications but not previously applied to MDa complexes. Isolation and activation of ions assigned to intact 30S and 50S subunits releases proteins S6 and L12, respectively. Importantly, this process reveals, exclusively while attached to ribosomes, a phosphorylation of L12, the protein located in multiple copies at the tip of the stalk complex. Moreover, through tandem MS we discovered a stoichiometry for the stalk protuberance on Thermus thermophilus and other thermophiles and contrast this assembly with the analogous one on ribosomes from mesophiles. Together with evidence for a potential interaction with the degradosome, these results show that important findings on ribosome structure, interactions, and modifications can be discovered by tandem MS, even on well studied ribosomes from Thermus thermophilus. PMID:15923259

Sequential picosecond isomerizations in a photochromic ruthenium sulfoxide complex triggered by pump-repump-probe spectroscopy.

PubMed

King, Albert W; Jin, Yuhuan; Engle, James T; Ziegler, Christopher J; Rack, Jeffrey J

2013-02-18

The complex [Ru(bpy)(2)(bpSO)](PF(6))(2), where bpy is 2,2'-bipydine and bpSO is 1,2-bis(phenylsulfinyl)ethane, exhibits three distinct isomers which are accessible upon metal-to-ligand charge-transfer (MLCT) irradiation. This complex and its parent, [Ru(bpy)(2)(bpte)](PF(6))(2), where bpte is 1,2-bis(phenylthio)ethane, have been synthesized and characterized by UV-visible spectroscopy, NMR, X-ray crystallography, and femtosecond transient absorption spectroscopy. A novel method of 2-color Pump-Repump-Probe spectroscopy has been employed to investigate all three isomers of the bis-sulfoxide complex. This method allows for observation of the isomerization dynamics of sequential isomerizations of each sulfoxide from MLCT irradiation of the S,S-bonded complex to ultimately form the O,O-bonded metastable complex. One-dimensional (1-D) and two-dimensional (2-D) (COSY, NOESY, and TOCSY) (1)H NMR data show the thioether and ground state S,S-bonded sulfoxide complexes to be rigorously C(2) symmetric and are consistent with the crystal structures. Transient absorption spectroscopy reveals that the S,S to S,O isomerization occurs with an observed time constant of 56.8 (±7.4) ps. The S,O to O,O isomerization time constant was found to be 59 (±4) ps by pump-repump-probe spectroscopy. The composite S,S- to O,O-isomer quantum yield is 0.42.

Structural characterization of coagulant Moringa oleifera Lectin and its effect on hemostatic parameters.

PubMed

Luz, Luciana de Andrade; Silva, Mariana Cristina Cabral; Ferreira, Rodrigo da Silva; Santana, Lucimeire Aparecida; Silva-Lucca, Rosemeire Aparecida; Mentele, Reinhard; Oliva, Maria Luiza Vilela; Paiva, Patricia Maria Guedes; Coelho, Luana Cassandra Breitenbach Barroso

2013-07-01

Lectins are carbohydrate recognition proteins. cMoL, a coagulant Moringa oleifera Lectin, was isolated from seeds of the plant. Structural studies revealed a heat-stable and pH resistant protein with 101 amino acids, 11.67 theoretical pI and 81% similarity with a M. oleifera flocculent protein. Secondary structure content was estimated as 46% α-helix, 12% β-sheets, 17% β-turns and 25% unordered structures belonging to the α/β tertiary structure class. cMoL significantly prolonged the time required for blood coagulation, activated partial thromboplastin (aPTT) and prothrombin times (PT), but was not so effective in prolonging aPTT in asialofetuin presence. cMoL acted as an anticoagulant protein on in vitro blood coagulation parameters and at least on aPTT, the lectin interacted through the carbohydrate recognition domain. Copyright © 2013 Elsevier B.V. All rights reserved.

Rotatable superconducting cyclotron adapted for medical use

DOEpatents

Blosser, Henry G.; Johnson, David A.; Riedel, Jack; Burleigh, Richard J.

1985-01-01

A superconducting cyclotron (10) rotatable on a support structure (11) in an arc of about 180.degree. around a pivot axis (A--A) and particularly adapted for medical use is described. The rotatable support structure (13, 15) is balanced by being counterweighted (14) so as to allow rotation of the cyclotron and a beam (12), such as a subparticle (neutron) or atomic particle beam, from the cyclotron in the arc around a patient. Flexible hose (25) is moveably attached to the support structure for providing a liquified gas which is supercooled to near 0.degree. K. to an inlet means (122) to a chamber (105) around superconducting coils (101, 102). The liquid (34) level in the cyclotron is maintained approximately half full so that rotation of the support structure and cyclotron through the 180.degree. can be accomplished without spilling the liquid from the cyclotron. With the coils vertically oriented, each turn of the winding is approximately half immersed in liquid (34) and half exposed to cold gas and adequate cooling to maintain superconducting temperatures in the section of coil above the liquid level is provided by the combination of cold gas/vapor and by the conductive flow of heat along each turn of the winding from the half above the liquid to the half below.

Updates on the Studies of $${\\varvec{N}}^\\mathbf{*}$$ N * Structure with CLAS and the Prospects with CLAS12

DOE PAGES

Mokeev, V. I.

2016-06-16

Here, the recent results onmore » $$\\gamma_vpN^*$$ electrocouplings from analyses of the data on exclusive meson electroproduction off protons measured with the CLAS detector at Jefferson Lab are presented. The impact of these results on the exploration of the excited nucleon state structure and non-perturbative strong interaction dynamics behind its formation is outlined. The future extension of these studies in the experiments with the CLAS12 detector in the upgraded Hall-B at JLab will provide for the first time $$\\gamma_vpN^*$$ electrocouplings of all prominent resonances at the still unexplored distance scales that correspond to extremely low (0.05~GeV$^2 < Q^2 <$ 0.5~GeV$^2$) and the highest photon virtualities (5.0~GeV$^2 < Q^2 <$ 12.0~GeV$^2$) ever achieved in the exclusive electroproduction measurements. The expected results will address the most important open problems of the Standard Model: on the nature of more than 98\\% of hadron mass, quark-gluon confinement and emergence of the excited nucleon state structure from the QCD Lagrangian, as well as allowing a search for the new states of hadron matter predicted from the first principles of QCD, the so-called hybrid baryons.« less

Updates on the Studies of {\\varvec{N}}^* Structure with CLAS and the Prospects with CLAS12

NASA Astrophysics Data System (ADS)

Mokeev, V. I.

2016-10-01

The recent results on γ _vpN^* electrocouplings from analyses of the data on exclusive meson electroproduction off protons measured with the CLAS detector at Jefferson Lab are presented. The impact of these results on the exploration of the excited nucleon state structure and non-perturbative strong interaction dynamics behind its formation is outlined. The future extension of these studies in the experiments with the CLAS12 detector in the upgraded Hall-B at JLab will provide for the first time γ _vpN^* electrocouplings of all prominent resonances at the still unexplored distance scales that correspond to extremely low (0.05 GeV^2 < Q^2< 0.5 GeV^2) and the highest photon virtualities (5.0 GeV^2 < Q^2< 12.0 GeV^2) ever achieved in the exclusive electroproduction measurements. The expected results will address the most important open problems of the Standard Model: on the nature of more than 98 % of hadron mass, quark-gluon confinement and emergence of the excited nucleon state structure from the QCD Lagrangian, as well as allowing a search for the new states of hadron matter predicted from the first principles of QCD, the so-called hybrid baryons.

Molecular dynamics-based model of VEGF-A and its heparin interactions.

PubMed

Uciechowska-Kaczmarzyk, Urszula; Babik, Sándor; Zsila, Ferenc; Bojarski, Krzysztof Kamil; Beke-Somfai, Tamás; Samsonov, Sergey A

2018-06-01

We present a computational model of the Vascular Endothelial Growth Factor (VEGF), an important regulator of blood vessels formation, which function is affected by its heparin interactions. Although structures of a receptor binding (RBD) and a heparin binding domain (HBD) of VEGF are known, there are structural data neither on the 12 amino acids interdomain linker nor on its complexes with heparin. We apply molecular docking and molecular dynamics techniques combined with circular dichroism spectroscopy to model the full structure of the dimeric VEGF and to propose putative molecular mechanisms underlying the function of VEGF/VEGF receptors/heparin system. We show that both the conformational flexibility of the linker and the formation of HBD-heparin-HBD sandwich-like structures regulate the mutual disposition of HBDs and so affect the VEGF-mediated signalling. Copyright © 2018 Elsevier Inc. All rights reserved.

Millimeter-Wave Absorption as a Quality Control Tool for M-Type Hexaferrite Nanopowders

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCloy, John S.; Korolev, Konstantin A.; Crum, Jarrod V.

2013-01-01

Millimeter wave (MMW) absorption measurements have been conducted on commercial samples of large (micrometer-sized) and small (nanometer-sized) particles of BaFe12O19 and SrFe12O19 using a quasi-optical MMW spectrometer and a series of backwards wave oscillators encompassing the 30-120 GHz range. Effective anisotropy of the particles calculated from the resonant absorption frequency indicates lower overall anisotropy in the nano-particles. Due to their high magnetocrystalline anisotropy, both BaFe12O19 and SrFe12O19 are expected to have spin resonances in the 45-55 GHz range. Several of the sampled BaFe12O19 powders did not have MMW absorptions, so they were further investigated by DC magnetization and x-ray diffractionmore » to assess magnetic behavior and structure. The samples with absent MMW absorption contained primarily iron oxides, suggesting that MMW absorption could be used for quality control in hexaferrite powder manufacture.« less

A Study of a Compound Solar Eruption with Two Consecutive Erupting Magnetic Structures

NASA Astrophysics Data System (ADS)

Dhakal, Suman K.; Chintzoglou, Georgios; Zhang, Jie

2018-06-01

We report a study of a compound solar eruption that was associated with two consecutively erupting magnetic structures and correspondingly two distinct peaks, during impulsive phase, of an M-class flare (M8.5). Simultaneous multi-viewpoint observations from SDO, GOES and STEREO-A show that this compound eruption originated from two pre-existing sigmoidal magnetic structures lying along the same polarity inversion line. Observations of the associated pre-existing filaments further show that these magnetic structures are lying one on top of the other, separated by 12 Mm in height, in a so-called “double-decker” configuration. The high-lying magnetic structure became unstable and erupted first, appearing as an expanding hot channel seen at extreme ultraviolet wavelengths. About 12 minutes later, the low-lying structure also started to erupt and moved at an even faster speed compared to the high-lying one. As a result, the two erupting structures interacted and merged with each other, appearing as a single coronal mass ejection in the outer corona. We find that the double-decker configuration is likely caused by the persistent shearing motion and flux cancellation along the source active region’s strong-gradient polarity inversion line. The successive destabilization of these two separate but closely spaced magnetic structures, possibly in the form of magnetic flux ropes, led to a compound solar eruption. The study of the compound eruption provides a unique opportunity to reveal the formation process, initiation, and evolution of complex eruptive structures in solar active regions.

Growth and structural analysis of ammonium nickel cobalt sulfate hexahydrate crystals

NASA Astrophysics Data System (ADS)

de Oliveira, Michelle; Ghosh, Santunu; Pacheco, Tiago S.; Perpétuo, Genivaldo J.; Franco, Carlos J.

2017-10-01

We have obtained a set of crystals of the empirical formula (NH4)2Ni x Co(1-x)(SO4)2 · 6H2O with the different concentrations of Ni and Co, by employing the growth from the solution technique. We have chosen the monocrystal (NH4)2Ni0.3Co0.7(SO4)2 · 6H2O for the structural analysis. The structure was resolved by x-ray diffraction method and refined by the full-matrix least-squares method with the help of SHELXS software. This crystal belongs to a monoclinic space group P21/c with crystal parameters, a  =  6.2455 (2) Å, b  =  12.5065 (3) Å, c  =  9.2303 (2) Å, α  =  γ  =  90°, β  =  106.995 (3)°, V  =  689.49 (3) Å3, Z  =  2. We have shown the configuration of the unit cell of the above monocrystal, along with that we have also reported the length, angles between the bonds and the geometry of the hydrogen bonds of the monocrystal.

Aluminium substitution in iron(II-III)-layered double hydroxides: Formation and cationic order

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruby, Christian; Abdelmoula, Mustapha; Aissa, Rabha

The formation and the modifications of the structural properties of an aluminium-substituted iron(II-III)-layered double hydroxide (LDH) of formula Fe{sub 4}{sup II}Fe{sub (2-6y)}{sup III}Al{sub 6y}{sup III} (OH){sub 12} SO{sub 4}, 8H{sub 2}O are followed by pH titration curves, Moessbauer spectroscopy and high-resolution X-ray powder diffraction using synchrotron radiation. Rietveld refinements allow to build a structural model for hydroxysulphate green rust, GR(SO{sub 4}{sup 2-}), i.e. y=0, in which a bilayer of sulphate anions points to the Fe{sup 3+} species. A cationic order is proposed to occur in both GR(SO{sub 4}{sup 2-}) and aluminium-substituted hydroxysulphate green rust when y<0.08. Variation of the cellmore » parameters and a sharp decrease in average crystal size and anisotropy are detected for an aluminium content as low as y=0.01. The formation of Al-GR(SO{sub 4}{sup 2-}) is preceded by the successive precipitation of Fe{sup III} and Al{sup III} (oxy)hydroxides. Adsorption of more soluble Al{sup III} species onto the initially formed ferric oxyhydroxide may be responsible for this slowdown of crystal growth. Therefore, the insertion of low aluminium amount (y{approx}0.01) could be an interesting way for increasing the surface reactivity of iron(II-III) LDH that maintains constant the quantity of the reactive Fe{sup II} species of the material. - Graphical abstract: (a) Crystallographical structure of sulphated green rust: SO{sub 4}{sup 2-} point to the Fe{sup 3+} cations (red) that form an ordered array with the Fe{sup 2+} cations (green). (b) Width and asymmetry of the synchrotron XRD peaks increase rapidly when some Al{sup 3+} species substitute the Fe{sup 3+} cations; z is molar ratio Al{sup 3+}/Fe{sup 3+}.« less

UNDERSTANDING THE SOURCES OF DIABETES DISTRESS IN ADULTS WITH TYPE 1 DIABETES

PubMed Central

Fisher, Lawrence; Polonsky, William H.; Hessler, Danielle M.; Masharani, Umesh; Blumer, Ian; Peters, Anne L.; Strycker, Lisa A.; Bowyer, Vicky

2015-01-01

Aims To identify the unique sources of diabetes distress (DD) for adults with type 1 diabetes (T1D). Methods Sources of DD were developed from qualitative interviews with 25 T1D adults and 10 diabetes health care providers. Survey items were then developed and analyzed using both exploratory (EFA) and confirmatory CFA) analyses on two patient samples. Construct validity was assessed by correlations with depressive symptoms (PHQ8), complications, HbA1C, BMI, and hypoglycemia worry scale (HWS). Scale cut-points were created using multiple regression. Results An EFA with 305 U.S. participants yielded 7 coherent, reliable sources of distress that were replicated by a CFA with 109 Canadian participants: Powerlessness, Negative Social Perceptions, Physician Distress, Friend/Family Distress, Hypoglycemia Distress, Management Distress, Eating Distress. Prevalence of DD was high with 41.6% reporting at least moderate DD. Higher DD was reported for women, those with complications, poor glycemic control, younger age, without a partner, and non-White patients. Conclusions We identified a profile of seven major sources of DD among T1D using a newly developed assessment instrument. The prevalence of DD is high and is related to glycemic control and several patient demographic and disease-related patient characteristics, arguing for a need to address DD in clinical care. PMID:25765489

Ultrathin MoS2 and WS2 layers on silver nano-tips as electron emitters

NASA Astrophysics Data System (ADS)

Loh, Tamie A. J.; Tanemura, Masaki; Chua, Daniel H. C.

2016-09-01

2-dimensional (2D) inorganic analogues of graphene such as MoS2 and WS2 present interesting opportunities for field emission technology due to their high aspect ratio and good electrical conductivity. However, research on 2D MoS2 and WS2 as potential field emitters remains largely undeveloped compared to graphene. Herein, we present an approach to directly fabricate ultrathin MoS2 and WS2 onto Ag nano-tips using pulsed laser deposition at low temperatures of 450-500 °C. In addition to providing a layer of chemical and mechanical protection for the Ag nano-tips, the growth of ultrathin MoS2 and WS2 layers on Ag led to enhanced emission properties over that of pristine nano-tips due to a reduction of the effective barrier height arising from charge injection from Ag to the overlying MoS2 or WS2. For WS2 on Ag nano-tips, the phasic mixture was also an important factor influencing the field emission performance. The presence of 1T-WS2 at the metal-WS2 interface in a hybrid film of 2H/1T-WS2 leads to improvement in the field emission capabilities as compared to pure 2H-WS2 on Ag nano-tips.

Sleep modifications in acute transient global amnesia.

PubMed

Della Marca, Giacomo; Mazza, Marianna; Losurdo, Anna; Testani, Elisa; Broccolini, Aldobrando; Frisullo, Giovanni; Marano, Giuseppe; Morosetti, Roberta; Pilato, Fabio; Profice, Paolo; Vollono, Catello; Di Lazzaro, Vincenzo

2013-09-15

Transient global amnesia (TGA) is a temporary memory loss characterized by an abrupt onset of antero-grade and retrograde amnesia, totally reversible. Since sleep plays a major role in memory consolidation, and in the storage of memory-related traces into the brain cortex, the aims of the present study were: (1) to evaluate changes in sleep macro-structure in TGA; (2) to assess modifications in sleep micro-structure in TGA, with particular reference to the arousal EEG and to cyclic alternating pattern (CAP); (3) to compare sleep parameters in TGA patients with a control group of patients with acute ischemic events ("minor stroke" or transient ischemic attack [TIA]) clinically and neuroradiologically "similar" to the TGA. TGA GROUP: 17 patients, (8 men and 9 women, 60.2 ± 12.5 years). Stroke or TIA (SoT) group: 17 patients hospitalized in the Stroke Unit for recent onset of minor stroke or TIA with hemispheric localization; healthy controls (HC) group: 17 healthy volunteers, matched for age and sex. Patients and controls underwent full-night polysomnography. In the multivariate analysis (conditions TGA, SoT, and HC) a significant effect of the condition was observed for sleep efficiency index, number of awakenings longer 1 min, REM latency, CAP time, and CAP rate. TGA and SoT differed only for CAP time and CAP rate, which were lower in the TGA group. Microstructural modification associated with tga could be consequent to: (1) hippocampal dysfunction and memory impairment; (2) impairment of arousal-related structures (in particular, cholinergic pathways); (3) emotional distress.

Review on Material Synthesis and Characterization of Sodium (Na) Super-Ionic Conductor (NASICON)

NASA Astrophysics Data System (ADS)

Kimpa, M. I.; Mayzan, M. Z. H.; Yabagi, J. A.; Nmaya, M. M.; Isah, K. U.; Agam, M. A.

2018-04-01

Sodium (Na) Super Ionic Conductor (NASICON) has general formula Na1+ x Zr2P3- xSi x O12 (0 ≤x ≤ 3) derived from its parent compound, sodium zirconium phosphate NaZr2(PO4)3 (NZP) which belong to a rhombohedral crystal structure. This material consists of three-dimensional structure with interesting features such as low thermal expansion coefficient, thermal stability, gas sensor and nuclear waste immobilization that make it viable for industrial applications. Current study presents comprehensive studies on the synthesis and essential characteristics required to understand the theory behind the mechanism that justifies the study of NASICON structure and its application such as lithium ion rechargeable battery, gas sensor, and nuclear waste immobilization and so on.

1,2-Diiodo-4,5-dimethyl­benzene

PubMed Central

Hathaway, Bruce A.; Kilgore, Uriah J.; Bond, Marcus R.

2009-01-01

The structure of the title compound, C8H8I2, conforms closely to the mm2 symmetry expected for the free mol­ecule and is the first reported structure of a diiodo­dimethyl­benzene. Repulsion by neighboring I atoms and the neighboring methyl groups opposite to them results in a slight elongation of the mol­ecule along the approximate twofold rotation axis that bis­ects the ring between the two I atoms. In the extended structure, the mol­ecules form inversion-related pairs which are organized in approximately hexa­gonal close-packed layers and the layers then stacked so that mol­ecules in neighboring layers abut head-to-tail in a manner that optimizes dipole–dipole inter­actions. PMID:21583089

Corrosion Fatigue Characteristics of 12Cr Alloy Steel in Na2SO4 Solution

NASA Astrophysics Data System (ADS)

Bae, D. H.; Cho, S. Y.

In order to estimate reliability of 12Cr alloy steel using as the turbine blade material of the steam power plant, its corrosion fatigue characteristics in Na2SO4 solution considering its percentage and temperature that were determined from the polarization test results were investigated, and compared with the results in air. The corrosion characteristic of 12Cr alloy steel was remarkably susceptible in 12.7wt.% (IM) Na2SO4 solution, and its susceptibility increased with the solution temperature increase. The corrosion fatigue characteristics in 12.7wt.% Na2SO4 solution were similar to that of in air at 25°C. The crack growth rate was however increased with the temperature of solution increase. The reasons showing such results are due to the difference of the crack growth mechanism according to the electro-chemical activity of the corrosion factors.

Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects.

PubMed

Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus

2016-06-01

The reactions of a flexible ligand hexakis(3-pyridyloxy)cyclotriphosphazene (HPCP) with a variety of silver(I) salts (AgX; X = NO3(-), PF6(-), ClO4(-), CH3PhSO3(-), BF4(-) and CF3SO3(-)) afforded six silver(I) coordination polymers, namely {[Ag2(HPCP)]·(NO3)2·H2O}n (1), {[Ag2(HPCP)(CH3CN)]·(PF6)2}n (2), {[Ag2(HPCP)(CH3CN)]·(ClO4)2}n (3), [Ag3(HPCP)(CH3PhSO3)3]n (4), [Ag2(HPCP)(CH3CN)(BF4)2]n (5) and {[Ag(HPCP)]·(CF3SO3)}n (6). All of the isolated crystalline compounds were structurally determined by X-ray crystallography. Changing the counteranions in the reactions, which were conducted under similar conditions of M/L ratio (1:1), temperature and solvent, resulted in structures with different types of topologies. In complexes (1)-(6), the ligand HPCP shows different coordination modes with Ag(I) ions giving two-dimensional layered structures and three-dimensional frameworks with different topologies. Complex (1) displays a new three-dimensional framework adopting a (3,3,6)-connected 3-nodal net with point symbol {4.6(2)}2{4(2).6(10).8(3)}. Complexes (2) and (3) are isomorphous and have a two-dimensional layered structure showing the same 3,6L60 topology with point symbol {4.2(6)}2{4(8).6(6).8}. Complex (4) is a two-dimensional structure incorporating short Ag...Ag argentophilic interactions and has a uninodal 4-connected sql/Shubnikov tetragonal plane net with {4(4).6(2)} topology. Complex (5) exhibits a novel three-dimensional framework and more suprisingly contains twofold interpenetrated honeycomb-like networks, in which the single net has a trinodal (2,3,5)-connected 3-nodal net with point symbol {6(3).8(6).12}{6(3)}{8}. Complex (6) crystallizes in a trigonal crystal system with the space group R\\bar 3 and possesses a three-dimensional polymeric structure showing a binodal (4,6)-connected fsh net with the point symbol (4(3).6(3))2.(4(6).6(6).8(3)). The effect of the counteranions on the formation of coordination polymers is discussed in this study.

Microstructural response of variably hydrated Ca-rich montmorillonite to supercritical CO2.

PubMed

Lee, Mal-Soon; McGrail, B Peter; Glezakou, Vassiliki-Alexandra

2014-01-01

First-principles molecular dynamics simulations were carried out to explore the mechanistic and thermodynamic ramifications of the exposure of variably hydrated Ca-rich montmorillonites to supercritical CO2 and CO2-SO2 mixtures under geologic storage conditions. In sub- to single-hydrated systems (≤ 1W), CO2 intercalation causes interlamellar expansion of 8-12%, while systems transitioning to 2W may undergo contraction (∼ 7%) or remain almost unchanged. When compared to ∼2W hydration state, structural analysis of the ≤ 1W systems, reveals more Ca-CO2 contacts and partial transition to vertically confined CO2 molecules. Infrared spectra and projected vibrational frequency analysis imply that intercalated Ca-bound CO2 are vibrationally constrained and contribute to the higher frequencies of the asymmetric stretch band. Reduced diffusion coefficients of intercalated H2O and CO2 (10(-6)-10(-7) cm(2)/s) indicate that Ca-montmorillonites in ∼ 1W hydration states can be more efficient in capturing CO2. Simulations including SO2 imply that ∼ 0.66 mmol SO2/g clay can be intercalated without other significant structural changes. SO2 is likely to divert H2O away from the cations, promoting Ca-CO2 interactions and CO2 capture by further reducing CO2 diffusion (10(-8) cm(2)/s). Vibrational bands at ∼ 1267 or 1155 cm(-1) may be used to identify the chemical state (oxidation states +4 or +6, respectively) and the fate of sulfur contaminants.

Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg 1/2Ti 1/2O 3-(1$-$x)PbTiO 3

DOE PAGES

Datta, Kaustuv; Neder, Reinhard B.; Chen, Jun; ...

2017-03-28

Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reportedmore » properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.« less

Archimedean Synthesis and Magic Numbers: "Sizing" Giant Molybdenum-Oxide-Based Molecular Spheres of the Keplerate Type.

PubMed

Müller; Sarkar; Shah; Bögge; Schmidtmann; Kögerler; Hauptfleisch; Trautwein; Schünemann

1999-11-02

Pythagorean harmony can be found in the spherical polyoxometalate clusters described here (see illustration for an example of a structure), since there are interesting relationships between the so-called magic numbers (12, 32, 42, 72, 132) relevant for spherical viruses and the number of the building blocks in the cluster. The size of these Keplerate clusters can be tailored by varying the type of connections between the pentagons by means of different spacers.

Interaction mechanism exploration of R-bicalutamide/S-1 with WT/W741L AR using molecular dynamics simulations.

PubMed

Liu, Hongli; An, Xiaoli; Li, Shuyan; Wang, Yuwei; Li, Jiazhong; Liu, Huanxiang

2015-12-01

R-Bicalutamide is a first generation antiandrogen used to treat prostate cancer, which inhibits androgen action by competitively binding to the androgen receptor (AR). However, R-bicalutamide was discovered to exhibit some agonistic properties in clinical application. According to reports, the W741L AR mutation may lead to resistance towards R-bicalutamide. But the mechanism of the R-bicalutamide switch from an antagonist to an agonist due to the mutation of AR W741L is still not so clear. Another molecule, S-1, owing to a very similar structure to R-bicalutamide, is always agonistic to both the wild type and W741L AR. The main difference between these two chemicals is that S-1 has an ether linkage while R-bicalutamide has a sulfonyl group. To study the drug-resistant mechanism caused by W741L mutation and the opposite effects arising from subtle structure differences, molecular dynamics (MD) simulations and molecular mechanics generalized Born surface area (MM-GBSA) calculations were employed to explore the interaction mechanisms between R-bicalutamide/S-1 and WT/W741L AR. The calculated binding free energies are in accordance with the reported experimental values. The obtained results indicate that M895 and W741 are vital amino acids in the antagonism of R-bicalutamide. The bulkier substitution of sulfonyl and tryptophan push aside M895, together with helix 12 (H12), to expose the ligand-binding domain resulting in the antagonistic conformation of the AR. If W741 is mutated to L741, the B-ring of these two chemicals would shift toward L741. At the same time, M895 dragging helix H12, would also move closer to L741. So H12 tends to cover the AR ligand-binding domain to a certain degree, changing the androgen receptor from an antagonistic to an agonistic conformation, which may explain the agonism of R-bicalutamide to the mutant W741L AR.

Role of Inherent Inorganic Constituents in SO2 Sorption Ability of Biochars Derived from Three Biomass Wastes.

PubMed

Xu, Xiaoyun; Huang, Daxuan; Zhao, Ling; Kan, Yue; Cao, Xinde

2016-12-06

Biochar is rich in both organic carbon and inorganic components. Extensive work has attributed the high sorption ability of biochar to the pore structure and surface chemical property related to its organic carbon fraction. In this study, three biochars derived from dairy manure (DM-biochar), sewage sludge (SS-biochar), and rice husk (RH-biochar), respectively, were evaluated for their SO 2 sorption behavior and the underlying mechanisms, especially the role of inherent inorganic constituents. The sorption capacities of SO 2 by the three biochars were 8.87-15.9 mg g -1 . With the moisture content increasing from 0% to 50%, the sorption capacities increased by up to about 3 times, mainly due to the formation of alkaline water membrane on the biochar surface which could promote the sorption and transformation of acidic SO 2 . DM- and SS-biochar containing larger mineral constituents showed higher sorption capacity for SO 2 than RH-biochar containing less mineral components. CaCO 3 and Ca 3 (PO 4 ) 2 in DM-biochar induced sorbed SO 2 transformation into K 2 Ca(SO 4 ) 2 ·H 2 O and CaSO 4 ·2H 2 O, while the sorbed SO 2 was converted to Fe 2 (SO 4 ) 3 ·H 2 SO 4 ·2H 2 O, CaSO 4 ·2H 2 O, and Ca 3 (SO 3 ) 2 SO 4 ·12H 2 O in SS-biochar. For RH-biochar, K 3 H(SO 4 ) 2 might exist in the exhausted samples. Overall, the chemical transformation of SO 2 induced by biochar inherent mineral components occupied 44.6%-85.5% of the total SO 2 sorption. The results obtained from this study demonstrated that biochar as a unique carbonaceous material could distinctly be a promising sorbent for acidic SO 2 removal in which the inorganic components played an important role in the SO 2 sorption and transformation.

Muscle adaptations and performance enhancements of soccer training for untrained men.

PubMed

Krustrup, Peter; Christensen, Jesper F; Randers, Morten B; Pedersen, Henrik; Sundstrup, Emil; Jakobsen, Markus D; Krustrup, Birgitte R; Nielsen, Jens J; Suetta, Charlotte; Nybo, Lars; Bangsbo, Jens

2010-04-01

We examined the physical demands of small-sided soccer games in untrained middle-age males and muscle adaptations and performance effects over 12 weeks of recreational soccer training in comparison with continuous running. Thirty-eight healthy subjects (20-43 years) were randomized into a soccer (SO), running (RU) and control (CO) group. Two-three weekly 1-h training sessions were performed. Muscle lactate (30.1 +/- 4.1 vs. 15.6 +/- 3.3 mmol/kg d.w.), blood lactate, blood glucose and time above 90% HR(max) (20 +/- 4% vs. 1 +/- 1%) were higher (p < 0.05) during training in SO than in RU. After 12 weeks of training, quadriceps muscle mass and mean muscle fibre area were 9 and 15% larger (p < 0.05) in SO, but unaltered in RU, and in SO, the fraction of FTx fibres was lowered (10.7 +/- 1.8 vs. 17.9 +/- 3.2%). In SO, citrate synthase activity was 10 and 14% higher (p < 0.05) after 4 and 12 weeks, but unaltered in RU. After 4 weeks VO(2max) and Yo-Yo IE2 performance were elevated (p < 0.05) to a similar extent in SO (7 and 37%) and RU (6 and 36%) but increased further (p < 0.05) from 4 to 12 weeks in SO (6 and 23%). In SO, 30-m sprint performance was improved (p < 0.05) by 0.11 +/- 0.02 s. Blood lactate during running at 11 km/h was lowered (p < 0.05) from 0 to 4 and 4 to 12 weeks (2.6 +/- 0.3 vs. 3.8 +/- 0.6 vs. 6.1 +/- 0.9 mM) and from 0 to 12 weeks in RU. No changes occurred for CO. In conclusion, recreational soccer organized as small-sided games stimulates both aerobic and anaerobic energy turnover and is an effective type of training leading to significant cardiovascular and muscular adaptations as well as performance enhancements throughout a 12-week training period.

Cation substitution in synthetic meridianiite (MgSO4·11H2O) I: X-ray powder diffraction analysis of quenched polycrystalline aggregates

NASA Astrophysics Data System (ADS)

Fortes, A. Dominic; Browning, Frank; Wood, Ian G.

2012-05-01

Meridianiite, MgSO4·11H2O, is the most highly hydrated phase in the binary MgSO4-H2O system. Lower hydrates in the MgSO4-H2O system have end-member analogues containing alternative divalent metal cations (Ni2+, Zn2+, Mn2+, Cu2+, Fe2+, and Co2+) and exhibit extensive solid solution with MgSO4 and with one another, but no other undecahydrate is known. We have prepared aqueous MgSO4 solutions doped with these other cations in proportions up to and including the pure end-members. These liquids have been solidified into fine-grained polycrystalline blocks of metal sulfate hydrate + ice by rapid quenching in liquid nitrogen. The solid products have been characterised by X-ray powder diffraction, and the onset of partial melting has been quantified using a thermal probe. We have established that of the seven end-member metal sulfates studied, only MgSO4 forms an undecahydrate; ZnSO4 forms an orthorhombic heptahydrate (synthetic goslarite), MnSO4, FeSO4, and CoSO4 form monoclinic heptahydrates (syn. mallardite, melanterite, bieberite, respectively), and CuSO4 crystallises as the well-known triclinic pentahydrate (syn. chalcanthite). NiSO4 forms a new hydrate which has been indexed with a triclinic unit cell of dimensions a = 6.1275(1) Å, b = 6.8628(1) Å, c = 12.6318(2) Å, α = 92.904(2)°, β = 97.678(2)°, and γ = 96.618(2)°. The unit-cell volume of this crystal, V = 521.74(1) Å3, is consistent with it being an octahydrate, NiSO4·8H2O. Further analysis of doped specimens has shown that synthetic meridianiite is able to accommodate significant quantities of foreign cations in its structure; of the order 50 mol. % Co2+ or Mn2+, 20-30 mol. % Ni2+ or Zn2+, but less than 10 mol. % of Cu2+ or Fe2+. In three of the systems we examined, an `intermediate' phase occurred that differed in hydration state both from the Mg-bearing meridianiite end-member and the pure dopant end-member hydrate. In the case of CuSO4, we observed a melanterite-structured heptahydrate at Cu/(Cu + Mg) = 0.5, which we identify as synthetic alpersite [(Mg0.5Cu0.5)SO4·7H2O)]. In the NiSO4- and ZnSO4-doped systems we characterised an entirely new hydrate which could also be identified to a lesser degree in the CuSO4- and the FeSO4-doped systems. The Ni-doped substance has been indexed with a monoclinic unit-cell of dimensions a = 6.7488(2) Å, b = 11.9613(4) Å, c = 14.6321(5) Å, and β = 95.047(3)°, systematic absences being indicative of space-group P21/ c with Z = 4. The unit-cell volume, V = 1,176.59(5) Å3, is consistent with it being an enneahydrate [i.e. (Mg0.5Ni0.5)SO4·9H2O)]. Similarly, the new Zn-bearing enneahydrate has refined unit cell dimensions of a = 6.7555(3) Å, b = 11.9834(5) Å, c = 14.6666(8) Å, β = 95.020(4)°, V = 1,182.77(7) Å3, and the new Fe-bearing enneahydrate has refined unit cell dimensions of a = 6.7726(3) Å, b = 12.0077(3) Å, c = 14.6920(5) Å, β = 95.037(3)°, and V = 1,190.20(6) Å3. The observation that synthetic meridianiite can form in the presence of, and accommodate significant quantities of other ions increases the likelihood that this mineral will occur naturally on Mars—and elsewhere in the outer solar system—in metalliferous brines.

4,4′-Bipyridine–pyroglutamic acid (1/2)

PubMed Central

Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.

2009-01-01

In the title co-crystal, C10H8N2·2C5H7NO3, the 4,4′-bipyridine mol­ecule [dihedral angle between the pyridine rings = 36.33 (11)°] accepts O—H⋯N hydrogen bonds from the two pyroglutamic (pga) acid mol­ecules. The pga mol­ecules at each end of the trimeric aggregate self-associate via centrosymmetric eight-membered amide {⋯HNCO}2 synthons, so that the crystal structure comprises one-dimensional supra­molecular chains propagating in [13]. C—H⋯O and π–π stacking inter­actions [centroid–centroid separation = 3.590 (2) Å] consolidate the structure. PMID:21578523

π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et 2NEMim][Tetz] ionic liquids.

PubMed

Du, Dongmei; Fu, Aiping; Qin, Mei; Zhou, Zheng-Yu; Zhu, Xiao

2015-08-01

The mechanism of SO2 capture by 1-(2-diethylaminoethyl)-3-methylimidazolium tetrazolate ([Et2NEMim][Tetz]) was investigated using B3LYP hybrid density functional methods at 6-31 + G(d,p) level. In order to find the origin of the high capacity of the subjected ionic liquids (IL) for SO2 capture, the 1: n (n = 1-5) complexes formed between [Et2NEMim][Tetz] and 1-5 SO2 molecules were optimized. Two interaction modes (π-hole interaction and hydrogen bond) were found in each 1: n (n = 1-5) complex; the second order perturbation stabilization energies, E(2)s, confirmed that the main interaction mode was a π-hole interaction. The calculated interaction energies indicated that the first SO2 absorption should be chemical absorption. The capture of the second and third SO2 should fall between chemical and physical interaction, and the fourth and fifth SO2 are incorporated by physical absorption. Thermodynamic analyses indicated that SO2 capture favors lower temperature and higher pressure. Owing to the interactions between SO2 and the [Tetz] anion or the [Et2NEMim] cation, the SOO asymmetric stretching frequency exhibits an obviously red shift in the complex. The strong absorptions of SOO asymmetric stretching in complex (1:5) appear at 1295 cm(-1) (interaction between SO2 and the [Tetz](-) anion) and 1247 cm(-1) (interaction between SO2 and the tertiary nitrogen on the cation). Graphical Abstract Geometric structures of the most stable [ET 2 NEMim][Tetz]ionic liquid (IL; left), and most stable SO2 complex (n = 1-5; right) optimized at the B3LYP/6-31+G (d,p) level (distances in angstroms).

Highly diverse, massive organic data as explored by a composite QSPR strategy: an advanced study of boiling point.

PubMed

Ivanova, A A; Ivanov, A A; Oliferenko, A A; Palyulin, V A; Zefirov, N S

2005-06-01

An improved strategy of quantitative structure-property relationship (QSPR) studies of diverse and inhomogeneous organic datasets has been proposed. A molecular connectivity term was successively corrected for different structural features encoded in fragmental descriptors. The so-called solvation index 1chis (a weighted Randic index) was used as a "leading" variable and standardized molecular fragments were employed as "corrective" class-specific variables. Performance of the new approach was illustrated by modelling a dataset of experimental normal boiling points of 833 organic compounds belonging to 20 structural classes. Firstly, separate QSPR models were derived for each class and for eight groups of structurally similar classes. Finally, a general model formed by combining all the classes together was derived (r2=0.957, s=12.9degreesC). The strategy outlined can find application in QSPR analyses of massive, highly diverse databases of organic compounds.

Superestructuras en el universo: caracterización e identificación en el catálgo SDSS-DR7

NASA Astrophysics Data System (ADS)

Luparello, H. E.; Lares, M.; García Lambas, D.; Padilla, N.

Superclusters are the largest gravitationally bound systems in the Universe. These structures are not presently virialized, so the application of theoreti- cal arguments in their identification is not straightforward. Luparello et al., (2011) present an identification method and establish the values of the pa- rameters in order to ensure that superstructures in the present Universe will evolve into virialized structures. In this work we define and characterize the largest structures in the Universe, in the framework of the cosmological model CDM. We briefly describe the Future Virialized Structures (FVS) identification method applied to the seventh data release of the Sloan Dig- ital Sky Survey (SDSS-DR7, Abazajian et al., 2009) in the redshift range 0.04 < z < 0.12 and present the main properties of the FVS catalogue. FULL TEXT IN SPANISH

Self-Healing Superhydrophobic Materials Showing Quick Damage Recovery and Long-Term Durability.

PubMed

Wang, Liming; Urata, Chihiro; Sato, Tomoya; England, Matt W; Hozumi, Atsushi

2017-09-26

Superhydrophobic coatings/materials are important for a wide variety of applications, but the majority of these man-made coatings/materials still suffer from poor durability because of their lack of self-healing ability. Here, we report novel superhydrophobic materials which can quickly self-heal from various severe types of damage. In this study, we used poly(dimethylsiloxane) (PDMS) infused with two liquids: trichloropropylsilane, which reacts with ambient moisture to self-assemble into grass-like microfibers (named silicone micro/nanograss) on the surfaces and low-viscosity silicone oil (SO), which remains within the PDMS matrices and acts as a self-healing agent. Because of the silicone micro/nanograss structures on the PDMS surfaces and the effective preserve/protection system of a large quantity of SO within the PDMS matrices, our superhydrophobic materials showed quick superhydrophobic recovery under ambient conditions (within 1-2 h) even after exposure to plasma (24 h), boiling water, chemicals, and outside environments. Such an ability is superior to the best self-healing superhydrophobic coatings/materials reported so far.

3D inverse-opal structured Li4Ti5O12 Anode for fast Li-Ion storage capabilities

NASA Astrophysics Data System (ADS)

Kim, Dahye; Quang, Nguyen Duc; Hien, Truong Thi; Chinh, Nguyen Duc; Kim, Chunjoong; Kim, Dojin

2017-11-01

Since the demand for high power Li-ion batteries (LIBs) is increasing, spinel-structured lithium titanate, Li4Ti5O12 (LTO), as the anode material has attracted great attention because of its excellent cycle retention, good thermal stability, high rate capability, and so on. However, LTO shows relatively low conductivity due to empty 3 d orbital of Ti4+ state. Nanoscale architectures can shorten electron conduction path, thus such low electronic conductivity can be overcome while Li+ can be easily accessed due to large surface area. Herein, three dimensional bicontinuous LTO electrodes were prepared via close-packed self-assembly with polystyrene (PS) spheres followed by removal of them, which leads to no blockage of Li+ ion transportation pathways as well as fast electron conduction. 3D bicontinuous LTO electrodes showed high-rate lithium storage capability (103 mAh/g at 20 C), which is promising as the power sources that require rapid electrochemical response.[Figure not available: see fulltext.

Atmospheric structure and variability in areas of convective storms determined from 3-h rawinsonde data

NASA Technical Reports Server (NTRS)

Wilson, G. S.; Scoggins, J. R.

1976-01-01

The structure and variability of the atmosphere in areas of radar-observed convection were established by using 3-h rawinsonde and surface data from NASA's second Atmospheric Variability Experiment. Convective activity was shown to exist in areas where the low and middle troposphere is moist and the air is potentially and convectively unstable and has upward motion, in combination with positive moisture advection, at either the surface or within the boundary layer. The large variability of the parameters associated with convective storms over time intervals less than 12 h was also demonstrated so as to possibly produce a change in the probability of convective activity by a factor of 8 or more in 3 h. Between 30 and 60 percent of the total changes in parameters associated with convective activity over a 12-h period were shown to take place during a 3-h period. These large changes in parameters are related to subsynoptic-scale systems that often produce convective storms.

Thermal treatment and ammoniacal leaching for the recovery of valuable metals from spent lithium-ion batteries.

PubMed

Chen, Yongming; Liu, Nannan; Hu, Fang; Ye, Longgang; Xi, Yan; Yang, Shenghai

2018-05-01

The recycling of spent commercial lithium-ion batteries (LIBs) generates numerous environmental and economic benefits. In this research, a thermal treatment-ammoniacal leaching process is proposed to recover valuable metals from cathode active powder. Based on the thermal behavior by TG-DSC analysis, the cathode active powder is calcined at 300 °C and 550 °C in air atmosphere, and the crystalline phase characterization indicates that a new phase of Co 3 O 4 appears in the cathode active powder calcined at 550 °C, which signifies that the layer structure of LiCoO 2 collapses. The valence of manganese increases to form Li 4 Mn 5 O 12 in spinel structure of LiMn 2 O 4 . Using calcined cathode powder as feed material, ammoniacal leaching is carried out in (NH 4 ) 2 SO 4 -(NH 4 ) 2 SO 3 solution. Under the optimum conditions, Ni, Co, Mn and Li can be completely leached out with efficiencies of 98%, 81%, 92% and 98%, respectively. However, with the increase of ammonia concentration, the leaching efficiency of Mn decreases dramatically to 4% due to the formation of double salts. It is found that Co and Mn can be precipitated into residues in the form of (NH 4 ) 2 Co(SO 4 ) 2 ·H 2 O, (NH 4 ) 2 Mn(SO 3 ) 2 ·H 2 O and (NH 4 ) 2 Mn(SO 4 ) 2 ·6H 2 O under different leaching parameters. Based on the corresponding relationship between the leaching efficiency and phase evolution of object element, selective leaching can be achieved by controlling the formation of double salts. Copyright © 2018 Elsevier Ltd. All rights reserved.

Growth mechanism of isolated indium nanowires formed on Si(5 5 12)-2 × 1 templates

NASA Astrophysics Data System (ADS)

Zhu, Yong-Zhe; Kim, Hidong; Seo, Jae M.

2012-08-01

Through self-assembly of In atoms on a reconstructed Si(5 5 12)-2×1 surface, nanowires of a width less than 5 nm have been formed. One specific site of the one-dimensional structure of the substrate turns out to be inert to arriving In atoms so that the self-assembled nanowires are well-isolated from each other, resulting in a high aspect ratio. In addition to such an isolation, keeping the same periodicity as the substrate ( i.e., 5.35 nm) during such self-assembly is another interesting point of the present system. In the present study, the detailed growth mechanism has been disclosed by using scanning tunneling microscopy.

The dissimilar effect of diacylglycerols on Ca(2+)-induced phosphatidylserine vesicle fusion.

PubMed Central

Sánchez-Migallón, M P; Aranda, F J; Gómez-Fernández, J C

1995-01-01

We have studied the effect of physiological concentrations of different diacylglycerols on Ca(2+)-induced fusion between phosphatidylserine vesicles. We monitored vesicle fusion as mixing of membrane lipids under conditions where the limiting factor was the aggregation and also in conditions where this aggregation was not the limiting factor. We found that diacylglycerols have a different modulating effect on the Ca(2+)-induced fusion: i) depending on their interfacial conformation, so that 1,2-isomers of diacylglycerols containing unsaturated or short saturated acyl chains stimulated fusion and their 1,3-isomers did not, and ii) depending on their specific type of bilayer interior perturbation, so that diacylglycerols containing unsaturated or short chain saturated acyl chains stimulated fusion but those containing long-chain saturated acyl chains did not. These requirements resembled those required for the diacylglycerol activation of protein kinase C, suggesting that diacylglycerol acts in both the specific activation of this enzyme and the induction of membrane fusion through the same perturbation of lipid structure. We found that polylysine affected the stimulatory role of 1,2-dioleoylglycerol differently, depending on whether aggregation was the limiting factor of fusion. When we studied the effect of very low concentrations of diacylglycerols on the bulk structural properties of phosphatidylserine, we found that they neither significantly perturbed the thermotropic transitions of phosphatidylserine nor affected the interaction of Ca2+ with the phosphate group of phosphatidylserine. The underlying mechanism of fusion between phosphatidylserine vesicles is discussed. PMID:7696508

Sequence-based typing of Legionella pneumophila strains isolated from hospital water distribution systems as a complementary element of risk assessment of legionellosis in Poland.

PubMed

Pancer, Katarzyna

2013-01-01

Many factors affect the risk of Legionella infection, such as the design, construction and maintenance of water distribution systems, the presence of individuals who may be exposed and their vulnerability to infection, and the degree of water system colonization and properties of Legionella strains. For epidemiological investigations, two properties of the Legionella strains are usually determined: serotyping and genotyping (sequence-based typing, SBT). In Poland, data regarding legionellosis are fragmentary, despite the fact that this has been a notifiable disease since 2002. The number of reported cases is very low; moreover, the main method of diagnosis is serological examination (delayed diagnosis and cheaper methods), and only single cases of LD were confirmed by culture of bacteria. Therefore, after 10 years of mandatory reporting of the Legionella spp. infection in Poland, the real epidemiological situation is still unknown; however, risk assessment should be carried out, especially in hospitals. In the presented study, comparison of the sequence types of 111 isolated L. pneumophila strains (from hospital water systems) with those present in the EWGLI SBT data was undertaken for complex risk analysis as a complementary element. In total, strains of L. pneumophila belonging to 12 out of 19 STs determined in the presented study were previously reported to the EWGLI SBT database (ST1, ST42, ST59, ST81, ST87, ST114, ST152, ST191, ST371, ST421, ST461, ST520). Among these strains, only 7 STs were previously reported in the amount of ≥10 (mainly ST1, ST42, ST81). Analysis of EWGLI data were carried out and, proportionally, the highest percentage of hospital-acquired strains (clinical and environmental) was found for ST 81, ST421 and ST152, but the largest number was for ST1. Based on the EWGLI data and the presented results, it was found that persistent colonization of HWS of 3 hospitals by strains belonging to ST42, ST1, ST87 indicated an increased risk of legionellosis, especially ST42.

Improved synthesis and crystal structure of the flexible pillared layer porous coordination polymer: Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN) 4

DOE PAGES

Wong-Ng, W.; Culp, J. T.; Chen, Y. S.; ...

2013-01-01

This paper reports our synthesis of flexible coordination polymer, Ni(L)[Ni(CN) 4], (L = 1,2-bis(4-pyridyl)ethylene (nicknamed bpene)), and its structural characterization using synchrotron single crystal X-ray diffraction. The structure of the purplish crystals has been determined to be monoclinic, space group P2 1/m, a = 13.5941(12) Å, b = 14.3621(12) Å, c = 14.2561(12) Å, β = 96.141(2)°, V = 2767.4(4) Å 3, Z = 4, D c = 1.46 g cm -1. Ni(bpene)[Ni(CN) 4] assumes a pillared layer structure with layers defined by Ni[Ni(CN) 4] n nets and bpene ligands acting as pillars. With the present crystallization technique which involvesmore » the use of concentrated ammonium hydroxide solution and dimethyl sulfoxide (DMSO), disordered free bpene ligands and solvents of crystallization (DMSO and water molecules) occupy the pores, resulting in a formula of Ni(bpene)[Ni(CN) 4](1/2)bpene∙DMSO 2H 2O, or Ni 2N 7C 24H 25SO 3. Without the inclusion of free bpene ligands and solvent molecules, the free volume is approximately 61% of the total volume; this free volume fraction is reduced to 50% with the free ligands present. Pores without the free ligands were found to have a local diameter of 5.7 Å and a main aperture of 3.5 Å. Based on the successful crystal synthesis, we also devised a new bulk synthetic technique which yielded a polycrystalline material with a significantly improved CO 2 uptake as compared to the originally reported powder material. The improved synthetic technique yielded a polycrystalline material with 40% higher CO 2 uptake compared to the previously reported powder material. An estimated 14.4 molecules of CO 2 per unit cell was obtained.« less

Structural and Mechanistic Analysis of the Choline Sulfatase from Sinorhizobium melliloti: A Class I Sulfatase Specific for an Alkyl Sulfate Ester.

PubMed

van Loo, Bert; Schober, Markus; Valkov, Eugene; Heberlein, Magdalena; Bornberg-Bauer, Erich; Faber, Kurt; Hyvönen, Marko; Hollfelder, Florian

2018-03-30

Hydrolysis of organic sulfate esters proceeds by two distinct mechanisms, water attacking at either sulfur (S-O bond cleavage) or carbon (C-O bond cleavage). In primary and secondary alkyl sulfates, attack at carbon is favored, whereas in aromatic sulfates and sulfated sugars, attack at sulfur is preferred. This mechanistic distinction is mirrored in the classification of enzymes that catalyze sulfate ester hydrolysis: arylsulfatases (ASs) catalyze S-O cleavage in sulfate sugars and arylsulfates, and alkyl sulfatases break the C-O bond of alkyl sulfates. Sinorhizobium meliloti choline sulfatase (SmCS) efficiently catalyzes the hydrolysis of alkyl sulfate choline-O-sulfate (k cat /K M =4.8×10 3 s -1 M -1 ) as well as arylsulfate 4-nitrophenyl sulfate (k cat /K M =12s -1 M -1 ). Its 2.8-Å resolution X-ray structure shows a buried, largely hydrophobic active site in which a conserved glutamate (Glu386) plays a role in recognition of the quaternary ammonium group of the choline substrate. SmCS structurally resembles members of the alkaline phosphatase superfamily, being most closely related to dimeric ASs and tetrameric phosphonate monoester hydrolases. Although >70% of the amino acids between protomers align structurally (RMSDs 1.79-1.99Å), the oligomeric structures show distinctly different packing and protomer-protomer interfaces. The latter also play an important role in active site formation. Mutagenesis of the conserved active site residues typical for ASs, H 2 18 O-labeling studies and the observation of catalytically promiscuous behavior toward phosphoesters confirm the close relation to alkaline phosphatase superfamily members and suggest that SmCS is an AS that catalyzes S-O cleavage in alkyl sulfate esters with extreme catalytic proficiency. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Pressure-dependent structure of the null-scattering alloy Ti 0.676 Zr 0.324

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeidler, Anita; Guthrie, Malcolm; Salmon, Philip S.

2015-05-13

The room temperature structure of the alloy Ti0.676Zr0.324Ti0.676Zr0.324 was measured by X-ray diffraction under compression at pressures up to ~30GPa. This alloy is used as a construction material in high pressure neutron-scattering research and has a mean coherent neutron scattering length of zero, that is, it is a so-called null-scattering alloy. A broad phase transition was observed from a hexagonal close-packed α-phase to a hexagonal ω-phase, which started at a pressure of ≲12GPa≲12GPa and was completed by ~25GPa. The data for the α-phase were fitted by using a third-order Birch–Murnaghan equation of state, giving an isothermal bulk modulus B0=87(4)GPaB0=87(4)GPa andmore » pressure derivative B'0=6.6(8)B0'=6.6(8). The results will help to ensure that accurate structural information can be gained from in situ high pressure neutron diffraction work on amorphous and liquid materials where the Ti0.676Zr0.324Ti0.676Zr0.324 alloy is used as a gasket material.« less

Building Capacity in Understanding Foundational Biology Concepts: A K-12 Learning Progression in Genetics Informed by Research on Children's Thinking and Learning

NASA Astrophysics Data System (ADS)

Elmesky, Rowhea

2013-06-01

This article describes the substance, structure, and rationale of a learning progression in genetics spanning kindergarten through twelfth grade (K-12). The learning progression is designed to build a foundation towards understanding protein structure and activity and should be viewed as one possible pathway to understanding concepts of genetics and ultimately protein expression, based on the existing research. The kindergarten through fifth grade segment reflects findings that show children have a rich knowledge base and sophisticated cognitive abilities, and therefore, is designed so that elementary-aged children can learn content in deep and abstract manners, as well as apply scientific explanations appropriate to their knowledge level. The article also details the LP segment facilitating secondary students' understanding by outlining the overlapping conceptual frames which guide student learning from cell structures and functions to cell splitting (both cell division and gamete formation) to genetics as trait transmission, culminating in genetics as protein expression. The learning progression product avoids the use of technical language, which has been identified as a prominent source of student misconceptions in learning cellular biology, and explicit connections between cellular and macroscopic phenomena are encouraged.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kelleher, Alan; Liu, Zhuyun; Seid, Christopher A.

LJL143, a salivary protein from L. longipalpis, was produced using P. pastoris and crystallized in space group P2{sub 1}2{sub 1}2{sub 1}. Leishmaniasis is a neglected vector-borne disease with a global prevalence of over 12 million cases and 59 000 annual deaths. Transmission of the parasite requires salivary proteins, including LJL143 from the New World sandfly Lutzomyia longipalpis. LJL143 is a known marker of sandfly exposure in zoonotic hosts. LJL143 was crystallized from soluble protein expressed using Pichia pastoris. X-ray data were collected to 2.6 Å resolution from orthorhombic crystals belonging to space group P2{sub 1}2{sub 1}2{sub 1}, with average unit-cellmore » parameters a = 57.39, b = 70.24, c = 79.58 Å. The crystals are predicted to have a monomer in the asymmetric unit, with an estimated solvent content of 48.5%. LJL143 has negligible homology to any reported structures, so the phases could not be determined by molecular replacement. All attempts at S-SAD failed and future studies include experimental phase determination using heavy-atom derivatives.« less

Structural Studies of Bacterioferritin B (BfrB) from Pseudomonas aeruginosa Suggest a Gating Mechanism for Iron Uptake via the Ferroxidase Center¥

PubMed Central

Weeratunga, Saroja K.; Lovell, Scott; Yao, Huili; Battaile, Kevin P.; Fischer, Christopher J.; Gee, Casey E.; Rivera, Mario

2010-01-01

The structure of recombinant P. aeruginosa bacterioferritin B (Pa BfrB) has been solved from crystals grown from protein devoid of core mineral iron (as-isolated) and from protein mineralized with ~ 600 iron atoms (mineralized). Structures were also obtained from crystals grown from mineralized BfrB after soaking them in FeSO4 solution (Fe soak) and in separate experiments after soaking them in FeSO4 solution followed by soaking in crystallization solution (double soak). Although the structures consist of a typical bacterioferritin fold comprised of a nearly spherical 24-mer assembly that binds 12 heme molecules, comparison of microenvironments observed in the distinct structures provided interesting insights: The ferroxidase center in the as-isolated, mineralized and double soak structures is empty. The ferroxidase ligands (except His130) are poised to bind iron with minimal conformational changes. The His130 side chain, on the other hand, must rotate toward the ferroxidase center to coordinate iron. In comparison, the structure obtained from crystals soaked in an FeSO4 solution display a fully occupied ferroxidase center and iron bound to the internal, Fe(in), and external, Fe(out), surfaces of Pa BfrB. The conformation of His130 in this structure is rotated toward the ferroxidase center and coordinates an iron ion. The structures also revealed a pore on the surface of Pa BfrB that likely serves as an entry port for Fe2+ to the ferroxidase center. On its opposite end the pore is capped by the side chain of His130 when it adopts its “gate closed” conformation that enables coordination to a ferroxidase iron. A change to its “gate-open”, non-coordinative conformation, creates a path for the translocation of iron from the ferroxidase center to the interior cavity. These structural observations, together with findings obtained from iron incorporation measurements in solution suggest that the ferroxidase pore is the dominant entry route for the uptake of iron by Pa BfrB. These findings, which are clearly distinct from those made with E. coli Bfr (Crow, A. C., Lawson, T. L., Lewin, A., Moore, G. R., and Le Brun, N. E. (2009) J. Am. Chem. Soc. 131, 6808–6813) indicate that not all bacterioferritins operate in the same manner. PMID:20067302

Defect structures and growth mechanisms of boron arsenide epilayers grown on 6H-silicon carbide and 15R-silicon carbide substrates

NASA Astrophysics Data System (ADS)

Chen, Hui

B12As2 possesses the extraordinary properties, such as wide bandgap of 3.47eV and unique 'self heal' ability from electron irradiation damage, which make it attractive for the applications in space electronics, high temperature semiconductors and in particular, beta cells, devices capable of producing electrical energy by coupling a radioactive beta emitter to a semiconductor junction. Due to the absence of native substrates, B12As2 has been grown on substrates with compatible structural parameters via chemical vapor deposition. To date, growth on Si with (100), (110) and (111) orientation and (0001) 6H-SiC has been attempted. However, structural variants, including rotational and translational variants, have been observed in the epilayers and are expected to have a detrimental effect on device performance which has severely hindered progress of this material to date. In addition, none of the earlier reports provide a detailed atomic level study of defect structures in the films and growth mechanisms remain obscure. The focus of this thesis is to study defect structures in B12As2 films grown on different SiC substrates using synchrotron x-ray topography, high resolution transmission microscopy as well as other characterization techniques. The goals of the studies are to understand the generations of the defects present in B12As 2 films and their growth mechanisms so as to develop strategies to reduce defect densities and obtain better film quality for future device fabrication. The following detailed studies have been carried out: (1) The microstructures in B12As2 epitaxial layers grown on on-axis c-plane (0001) 6H-SiC substrates were analyzed in detail. Synchrotron white beam X-ray topography (SWBXT) and scanning electron microscopy (SEM) revealed a mosaic structure consisting of a solid solution of twin and matrix epilayer domains. The epitaxial relationship was determined to be (0001)B12As2<112¯0> B12As2||(0001)6H-SiC<112¯0>6H-SiC. B 12As2 twinned domains were found in the epilayer and the twin relationship consisted of a 180° rotation about [0001]B12As2 . High resolution transmission electron microscopy (HRTEM) observation revealed an evolution of the film microstructure from an ˜200nm thick disordered mosaic transition layer to a more ordered structure. Observing the structural projections of the film lower surface and the substrate upper surface, generated by CaRine 4.0 crystal visualization software, eight possible nucleation sites were found to be available on the substrate surface by considering the stable bonding configurations between the boron triangles at the bottom of the boron icosahedra, and the Si dangling bonds on the Si oriented (0001) 6H-SiC substrate surface. The transition layer was suggested to arise from the coalescence of translationally and rotationally variant domains nucleated at the various nucleation sites on the (0001) 6H-SiC surface. Boundaries between translationally variant domains were shown to have unfavorable high-energy bonding configurations while the formation of a 1/3[0001]B12As2 Frank partial dislocation enabled elimination of these high energy boundaries during mutual overgrowth. In consequence, the film quality beyond thicknesses of ˜200nm can be improved as the translational variants grow out leaving only the twin variants. (0003) twin boundaries in the regions beyond 200nm are shown to possess fault vectors such as 1/6[11¯00]B12As2 which originates from the mutual shift between the nucleation sites of the respective domains. (2) The effect off-cut angle on substrate surface on the growth of B12As2 epitaxial layer was studied using a 3.5° off-cut (0001) 6H-SiC substrate. A combined characterized technique composed of SWBXT, SEM, conventional and HRTEM was employed. Similar to the growth on on-axis c-plane 6H-SiC, the epitaxial relationship is identified to be (0001)B12As2<112¯0>B12As2||(0001) 6H-SiC<1120>6H-SiC. It is also revealed that the epilayer consists of a solid solution of B12As2 twinned domains. The 3.5° off-cut angle breaks the surface symmetry of c-plane 6H-SiC, however, the width of each single terrace is large enough to provide eight possible nonequivalent nucleation sites for the growth of B12As 2. In consequence, there could be eight possible structural variants in the film which indicates that the 3.5° offcut angle has little effect in the reduction of possible structural variants in the epilayer and thus may not be an excellent substrate to grow high quality B12As 2 film. (3) Investigation of the microstructures of B12As 2 epitaxial layers grown on m-plane 6H-SiC substrates has been studied. A mosaic structure formed by six types of domains, including (1-21) B 12As2, (2-12) B12As2, (353) B 12As2 and their respective {111} twins, was found in the epilayer. The choice of the various growth orientations in the B12As 2 film were proposed to arise from the following factors: (1) the tendency for B12As2 to grow with {1-21} low energy surface facets; (2) the tendency to minimize the in-plane lattice mismatch between B 12As2 planes oriented approximately parallel to the SiC (0001) planes so as to alleviate local strain in the film/substrate interface; (3) the tendency to nucleate on 3-3 symmetric closed-packed atomic steps exposed on the substrate surface after hydrogen etching. (4) Epitaxial growth of single crystalline B12As2 was discovered and investigated on m-plane 15R-SiC inclusions in a 6H-SiC substrate wafer. SEM showed only one type of triangular feature on the smooth surface of the film which indicated single growth orientation of B12As2. This is confirmed by SWBXT and cross-sectional HRTEM which revealed untwinned (353) orientated B12As2, with significantly improved macroscopic properties as confirmed by Raman spectroscopy. The corresponding growth model involving the bonding configuration between the film and the substrate was developed. It was found that the choice of the unique film orientation substantially resulted from the tendency to nucleate in (111)B12As2 orientation on (474)15R-SiC close-packed facets that are exposed on the m-plane 15R-SiC surface. This indicates that m-plane 15R-SiC could be a potentially excellent substrate to grow high quality B12As2 for future device fabrication.

Dual structural transition in small nanoparticles of Cu-Au alloy

NASA Astrophysics Data System (ADS)

Gafner, Yuri; Gafner, Svetlana; Redel, Larisa; Zamulin, Ivan

2018-02-01

Cu-Au alloy nanoparticles are known to be widely used in the catalysis of various chemical reactions as it was experimentally defined that in many cases the partial substitution of copper with gold increases catalytic activity. However, providing the reaction capacity of alloy nanoparticles the surface electronic structure strongly depends on their atomic ordering. Therefore, to theoretically determine catalytic properties, one needs to use a most real structural model complying with Cu-Au nanoparticles under various external influences. So, thermal stability limits were studied for the initial L12 phase in Cu3Au nanoalloy clusters up to 8.0 nm and Cu-Au clusters up to 3.0 nm at various degrees of Au atom concentration, with molecular dynamics method using a modified tight-binding TB-SMA potential. Dual structural transition L12 → FCC and further FCC → Ih is shown to be possible under the thermal factor in Cu3Au and Cu-Au clusters with the diameter up to 3.0 nm. The temperature of the structural transition FCC → Ih is established to decrease for small particles of Cu-Au alloy under the increase of Au atom concentration. For clusters with this structural transition, the melting point is found to be a linear increasing function of concentration, and for clusters without FCC → Ih structural transition, the melting point is a linear decreasing function of Au content. Thus, the article shows that doping Cu nanoclusters with Au atoms allows to control the forming structure as well as the melting point.

The Density-wave Theory and Spiral Structures by Looking at Spiral Arms through a Multi-wavelength StudyHamed Pour-Imani1,2, Daniel Kennefick1,2, Julia Kennefick1,2, Mohamed Shameer Abdeen1,2, Eric Monson1,2, Douglas W. Shields1,2, B. L. Davis31Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA2Arkansas Center for Space & Planetary Sciences, Univ. of Arkans

NASA Astrophysics Data System (ADS)

Pour-Imani, Hamed; Kennefick, Daniel; Kennefick, Julia; Shameer Abdeen, Mohammad; Monson, Erick; Shields, Douglas William; Davis, Benjamin L.

2018-01-01

The density-wave theory of spiral structure, though first proposed as long ago as the mid-1960s by C.C. Lin and F. Shu, continues to be challenged by rival theories, such as the manifold theory. One test between these theories which has been proposed is that the pitch angle of spiral arms for galaxies should vary with the wavelength of the image in the density-wave theory, but not in the manifold theory. The reason is that stars are born in the density wave but move out of it as they age. In this study, we combined large sample size with a wide range of wavelengths to investigate this issue. For each galaxy, we used wavelength FUV151nm, U-band, H-alpha, optical wavelength B-band and infrared 3.6 and 8.0μm. We measured the pitch angle with the 2DFFT and Spirality codes (Davis et al. 2012; Shields et al. 2015). We find that the B-band and 3.6μm images have smaller pitch angles than the infrared 8.0μm image in all cases, in agreement with the prediction of the density-wave theory. We also find that the pitch angle at FUV and H-alpha are close to the measurements made at 8.0μm. The Far-ultraviolet wavelength at 151nm shows very young, very bright UV stars still in the star-forming region (they are so bright as to be visible there and so short-lived that they never move out of it). We find that for both sets of measurements (2dFFT and Spirality) the 8.0μm, H-alpha and ultraviolet images agree in their pitch angle measurements, suggesting that they are, in fact, sensitive to the same region. By contrast, the 3.6μm and B-band images are uniformly tighter in pitch angle measurements than these wavelengths, suggesting that the density-wave picture is correct.

Figure12

EPA Pesticide Factsheets

NCL script: cmaq_ensemble_isam_4panels_subdomain.nclNetcdf input file for NCL script, containing ensemble means and standard deviation of ISAM SO4 and O3 contributions from IPM: test.ncPlot (ps): maps_isam_mean_std_lasthour_ipm_so4_o3_east.psPlot (pdf): maps_isam_mean_std_lasthour_ipm_so4_o3_east.pdfPlot (ncgm): maps_isam_mean_std_lasthour_ipm_so4_o3_east.ncgmThis dataset is associated with the following publication:Gilliam , R., C. Hogrefe , J. Godowitch, S. Napelenok , R. Mathur , and S.T. Rao. Impact of inherent meteorology uncertainty on air quality model predictions. JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES. American Geophysical Union, Washington, DC, USA, 120(23): 12,259–12,280, (2015).

Layered Li-Mn-M-oxides as cathodes for Li-ion batteries:. Recent trends

NASA Astrophysics Data System (ADS)

Shaju, K. M.; Subba Rao, G. V.; Chowdari, B. V. R.

2002-12-01

There is an increasing demand for manganese (Mn) based mixed oxides which can effectively replace the presently used LiCoO2 as cathode in Li-ion batteries (LIB). The well-studied spinel, LiMn2O4 and its doped derivatives give a capacity of 100-120 mAh/g, but show capacity-fading on cycling especially above 55°C. The layered LiMnO2, isostructural to LiCoO2 (so called O3-structure) can be a viable cathode. However, studies have shown that it undergoes conversion to spinel structure on cycling and thus gives capacity-fading. Other alternative systems recently studied are: O2-structured layered Li-M-Mn-oxides with the general formula Li(2/3)+x(MyMn1-y)O2, M = Li, Ni, Co; x ≤ 0.33 and y = 0.1-0.67, O3-Li(Ni1/2Mn1/2)O2, Li(NixCo1-2xMnx)O2, and M'-substituted Li2MnO3 (M' = Ni, Co, Cr). Some of them are shown to have stable cycling performance, good rate-capability and structural stability over charge-discharge cycling in the 2.5-4.6 V region. Further, the electrochemical processes in the above mixed oxides have been shown to involve Ni2+/4+ or Cr3+/6+ redox couple, thus invoking novel ideas to develop new cathode materials. A brief review of the work done on the above O2- and O3-layered Li-Mn-M-oxides (M = metal) as cathodes for LIB is presented.

Synthesis, structure, and properties of chromium(III) sulfates

NASA Astrophysics Data System (ADS)

Atkinson, Tom David; Fjellvåg, Helmer; Kjekshus, Arne

2004-11-01

Reactions between CrO 3 and 50- 95 wt% H2SO4 are studied at temperatures up to the boiling point of the acid. Depending on the H 2SO 4 concentration and synthesis temperature, Cr 2(SO 4) 3, CrH(SO 4) 2, (H 3O)[Cr(SO 4) 2], Cr 2(SO 4) 3·H 2SO 4·4H 2O (gross formula), and (H 5O 2)[Cr(H 2O) 2(SO 4) 2], are obtained as identified reaction products in addition to the incompletely characterized chromic-sulfuric acid. The Cr III-based sulfates are characterized by X-ray powder diffraction, thermogravimetric, and magnetic susceptibility measurements. The nuclear and magnetic structures of Cr 2(SO 4) 3 at 10 K are determined, the structure type of (H 3O)[Cr(SO 4) 2] is established, and the crystal structure of (H 5O 2)[Cr(H 2O) 2(SO 4) 2] is firmly stipulated. Magnetic susceptibility data suggest that the samples of CrH(SO 4) 2 are in a micro-crystalline rather than in an amorphous state. All Cr III-based sulfates synthesized in this study appear to undergo paramagnetic-to-antiferromagnetic transitions at around 10 K.

Coronal Hole Coming Around

NASA Image and Video Library

2016-12-06

A substantial coronal hole began to rotate into view over the past few days (Dec. 1-2, 2016). Coronal holes are magnetically open areas of the sun's magnetic field structure that spew streams of high speed solar wind into space. In about a week or so that coronal hole might send streams of particles in the direction of Earth. Often times these streams can interact with Earth's magnetosphere and generate aurora. The images were taken in a wavelength of extreme ultraviolet light. Movies are available at http://photojournal.jpl.nasa.gov/catalog/PIA21208

[Effects of ammonium sulfate on the metabolism and K-feldspar weathering of two potassium-bearing mineral-solubilizing bacteria].

PubMed

Huang, Zhi; Ma, Guangyou; He, Linyan; Sheng, Xiafang

2012-02-04

To determine the best conditions for Bacillus globisporus Q12 and Rhizobium sp. Q32 to produce organic acids and extracellular polysaccharides, respectively, and further elucidate the weathering mechanism of the two potassium-bearing mineral-solubilizing bacteria. Different contents (0-1.2 g/L) of (NH4)2SO4 were added to media to analyze the ability of the strains to produce organic acids and extracellular polysaccharides, and assess the ability of Q12, Q32 and their mixture to dissolve potassium feldspar. Scanning electron microscope (SEM) was also used to observe the distribution of the bacterial cells on the surfaces of the feldspar and the mineral weathering. Results show that Bacillus globisporus Q12 produced more organic acids, when the contents of (NH4)2SO4 were 0.6 g/L; Rhizobium sp. Q32 produced more extracellular polysaccharides, when there was no (NH4)2SO4 in the media; and the mixture of two strains produced more organic acids and extracellular polysaccharides, when the contents of (NH4)2SO4 were 0.3 g/L. Mineral dissolution experiment showed that Bacillus globisporus Q12, Rhizobium sp. Q32 and the mixture (Q12 + Q32) significantly dissolved the feldspar and released the elements from the mineral, of which the mixture of Q12 and Q32 had the best weathering ability than strain Q12 or Q32; SEM also indicated that the mixture of Q12 and Q32 had more ability to weather feldspar than each tested strain. The contents of (NH4)2SO4 in the media could affect the growth and metabolites of the strains Q12 and Q32 and the mineral bioweathering, the mixture of strains Q12 and Q32 had the more potential of feldspar weathering through the combined action of organic acids and extracellular polysaccharides produced by strains Q12 and Q32.

Tellurite‐Squarate Driven Assembly of a New Family of Nanoscale Clusters Based on (Mo2O2S2)2+

PubMed Central

Purcell, Jamie W.; Miras, Haralampos N.; Long, De‐Liang; Markopoulou, Panagiota

2017-01-01

Abstract The preparation and characterization of a new family of four polyoxothiometalate (POTM) clusters are reported, with varying size and complexity, based upon the dimeric [Mo2O2S2(H2O)6]2+ cation with the general formula (NMe4)aKb[(Mo2O2S2)c(TeO4)d(C4O4)e(OH)f] where a,b,c,d,e,f={1,7,14,2,4,10}=1, {Mo28Te2}; {2,26,36,12,10,48}=2, {Mo72Te12}; {0,11,15,3,3,21}=3, {Mo30Te3}; {2,6,12,2,4,16}=4, {Mo24Te2}. The incorporation of tellurite anions allowed the fine tuning of the templating and bridging of the available building blocks, leading to new topologies of increased complexity. The structural diversity of this family of compounds ranges from the highly symmetrical cross‐shaped {Mo24Te2} to the stacked ring structure of {Mo72Te12}, which is the largest tellurium‐containing POTM cluster reported so far. Also a detailed experimental analysis revealed that the pH isolation window extends from acidic to basic values. ESI‐MS analyses not only confirmed the stability of this family in solution but also revealed the stability of the observed virtual building blocks. PMID:28548217

Nucleon Resonance Structure from Exclusive Meson Electroproduction with CLAS

DOE PAGES

Mokeev, Victor I.

2018-04-06

Studies of the nucleon resonance electroexcitation amplitudes in a wide range of photon virtualities offer unique information on many facets of strong QCD behind the generation of all prominent excited nucleon states of distinctively different structure. Advances in the evaluation of resonance electroexcitation amplitudes from the data measured with the CLAS detector and the future extension of these studies with the CLAS12 detector at Jefferson Lab are presented in this paper. For the first time, analyses ofmore » $$\\pi^0p$$, $$\\pi^+n$$, $$\\eta p$$, and $$\\pi^+\\pi^-p$$ electroproduction off proton channels have provided electroexcitation amplitudes of most resonances in the mass range up to 1.8 GeV and at photon virtualities $Q^2 < 5$ GeV$^2$. Consistent results on resonance electroexcitation amplitudes determined from different exclusive channels validate a credible extraction of these fundamental quantities. Studies of the resonance electroexcitation amplitudes revealed the $N^*$ structure as a complex interplay between the inner core of three dressed quarks and the external meson-baryon cloud. The successful description of the $$\\Delta(1232)3/2^+$$ and $N(1440)1/2^+$ electrocouplings achieved within the Dyson-Schwinger Equation approach under a traceable connection to the QCD Lagrangian and supported by the novel light front quark model demonstrated the relevance of dressed quarks with dynamically generated masses as an active structural component in baryons. Future experiments with the CLAS12 detector will offer insight into the structure of all prominent resonances at the highest photon virtualities, $Q^2 < 12$ GeV$^2$, ever achieved in exclusive reactions, thus addressing the most challenging problems of the Standard Model on the nature of hadron mass, quark-gluon confinement, and the emergence of nucleon resonance structures from QCD. Finally, a search for new states of hadronic matter, the so-called hybrid-baryons with glue as a structural component, will complete the long term efforts on the resonance spectrum exploration.« less

Nucleon Resonance Structure from Exclusive Meson Electroproduction with CLAS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mokeev, Victor I.

Studies of the nucleon resonance electroexcitation amplitudes in a wide range of photon virtualities offer unique information on many facets of strong QCD behind the generation of all prominent excited nucleon states of distinctively different structure. Advances in the evaluation of resonance electroexcitation amplitudes from the data measured with the CLAS detector and the future extension of these studies with the CLAS12 detector at Jefferson Lab are presented in this paper. For the first time, analyses ofmore » $$\\pi^0p$$, $$\\pi^+n$$, $$\\eta p$$, and $$\\pi^+\\pi^-p$$ electroproduction off proton channels have provided electroexcitation amplitudes of most resonances in the mass range up to 1.8 GeV and at photon virtualities $Q^2 < 5$ GeV$^2$. Consistent results on resonance electroexcitation amplitudes determined from different exclusive channels validate a credible extraction of these fundamental quantities. Studies of the resonance electroexcitation amplitudes revealed the $N^*$ structure as a complex interplay between the inner core of three dressed quarks and the external meson-baryon cloud. The successful description of the $$\\Delta(1232)3/2^+$$ and $N(1440)1/2^+$ electrocouplings achieved within the Dyson-Schwinger Equation approach under a traceable connection to the QCD Lagrangian and supported by the novel light front quark model demonstrated the relevance of dressed quarks with dynamically generated masses as an active structural component in baryons. Future experiments with the CLAS12 detector will offer insight into the structure of all prominent resonances at the highest photon virtualities, $Q^2 < 12$ GeV$^2$, ever achieved in exclusive reactions, thus addressing the most challenging problems of the Standard Model on the nature of hadron mass, quark-gluon confinement, and the emergence of nucleon resonance structures from QCD. Finally, a search for new states of hadronic matter, the so-called hybrid-baryons with glue as a structural component, will complete the long term efforts on the resonance spectrum exploration.« less

In situ Kerr and harmonic measurement in determining current-induced effective fields in MgO/CoFeB/Ta

NASA Astrophysics Data System (ADS)

Wong, Q. Y.; Gan, W. L.; Luo, F. L.; Lim, G. J.; Ang, C. C. I.; Tan, F. N.; Law, W. C.; Lew, W. S.

2018-03-01

A combination of the harmonic measurement and in situ Kerr imaging was used to experimentally determine the spin-orbit (SO) effective fields in a MgO/CoFeB/Ta structure. Here, we evaluate the SO effective fields through an analytical energy approach by transforming the anomalous Hall effect and planar Hall effect (PHE) voltage into a field dependency while imaging the magnetisation behaviour by differential Kerr microscopy. The analytical fitting to the measurement data indicates the significant coexistence of both a transverse field, {{H}T} , and longitudinal field, {{H}L} , in the longitudinal (H L  =  -12 Oe, H T  =  8 Oe per 106 A cm-2) and transverse (H L  =  -12 Oe, H T  =  -17 Oe per 106 A cm-2) measurement schemes, respectively, due to the PHE. Additionally, dendritic-like domains, indicating the influence of the interfacial Dzyaloshinskii-Moriya interaction (DMI) at the CoFeB/Ta interface, were observed by in situ Kerr imaging. Micromagnetic simulations confirm the dendritic domain formation and edge tilting of the magnetisation, as being due to the DMI.

Structure-function analyses reveal the molecular architecture and neutralization mechanism of a bacterial HEPN-MNT toxin-antitoxin system.

PubMed

Jia, Xuanyan; Yao, Jianyun; Gao, Zengqiang; Liu, Guangfeng; Dong, Yu-Hui; Wang, Xiaoxue; Zhang, Heng

2018-05-04

Toxin-antitoxin (TA) loci in bacteria are small genetic modules that regulate various cellular activities, including cell growth and death. The two-gene module encoding a HEPN (higher eukaryotes and prokaryotes nucleotide-binding) domain and a cognate MNT (minimal nucleotidyltransferase) domain have been predicted to represent a novel type II TA system prevalent in archaea and bacteria. However, the neutralization mechanism and cellular targets of the TA family remain unclear. The toxin SO_3166 having a HEPN domain and its cognate antitoxin SO_3165 with an MNT domain constitute a typical type II TA system that regulates cell motility and confers plasmid stability in the bacterium Shewanella oneidensis Here, we report the crystal structure and solution conformation of the SO_3166-SO_3165 pair, representing the first complex structures in this TA family. The structures revealed that SO_3165 and SO_3166 form a tight heterooctamer (at a 2:6 ratio), an organization that is very rare in other TA systems. We also observed that SO_3166 dimerization enables the formation of a deep cleft at the HEPN-domain interface harboring a composite R X 4-6H active site that functions as an RNA-cleaving RNase. SO_3165 bound SO_3166 mainly through its two α-helices (α2 and α4), functioning as molecular recognition elements. Moreover, their insertion into the SO_3166 cleft sterically blocked the R X 4-6H site or narrowed the cleft to inhibit RNA substrate binding. Structure-based mutagenesis confirmed the important roles of these α-helices in SO_3166 binding and inhibition. Our structure-function analysis provides first insights into the neutralization mechanism of the HEPN-MNT TA family. © 2018 Jia et al.

First laboratory results with the LINC-NIRVANA high layer wavefront sensor.

PubMed

Zhang, Xianyu; Gaessler, Wolfgang; Conrad, Albert R; Bertram, Thomas; Arcidiacono, Carmelo; Herbst, Thomas M; Kuerster, Martin; Bizenberger, Peter; Meschke, Daniel; Rix, Hans-Walter; Rao, Changhui; Mohr, Lars; Briegel, Florian; Kittmann, Frank; Berwein, Juergen; Trowitzsch, Jan; Schreiber, Laura; Ragazzoni, Roberto; Diolaiti, Emiliano

2011-08-15

In the field of adaptive optics, multi-conjugate adaptive optics (MCAO) can greatly increase the size of the corrected field of view (FoV) and also extend sky coverage. By applying layer oriented MCAO (LO-MCAO) [4], together with multiple guide stars (up to 20) and pyramid wavefront sensors [7], LINC-NIRVANA (L-N for short) [1] will provide two AO-corrected beams to a Fizeau interferometer to achieve 10 milliarcsecond angular resolution on the Large Binocular Telescope. This paper presents first laboratory results of the AO performance achieved with the high layer wavefront sensor (HWS). This sensor, together with its associated deformable mirror (a Xinetics-349), is being operated in one of the L-N laboratories. AO reference stars, spread across a 2 arc-minute FoV and with aberrations resulting from turbulence introduced at specific layers in the atmosphere, are simulated in this lab environment. This is achieved with the Multi-Atmosphere Phase screen and Stars (MAPS) [2] unit. From the wavefront data, the approximate residual wavefront error after correction has been calculated for different turbulent layer altitudes and wind speeds. Using a somewhat undersampled CCD, the FWHM of stars in the nearly 2 arc-minute FoV has also been measured. These test results demonstrate that the high layer wavefront sensor of LINC-NIRVANA will be able to achieve uniform AO correction across a large FoV. © 2011 Optical Society of America

Global climate change: impact of heat waves under different definitions on daily mortality in Wuhan, China.

PubMed

Zhang, Yunquan; Feng, Renjie; Wu, Ran; Zhong, Peirong; Tan, Xiaodong; Wu, Kai; Ma, Lu

2017-01-01

There was no consistent definition for heat wave worldwide, while a limited number of studies have compared the mortality effect of heat wave as defined differently. This paper aimed to provide epidemiological evidence for policy makers to determine the most appropriate definition for local heat wave warning systems. We developed 45 heat wave definitions (HWs) combining temperature indicators and temperature thresholds with durations. We then assessed the impact of heat waves under various definitions on non-accidental mortality in hot season (May-September) in Wuhan, China during 2003-2010. Heat waves defined by HW14 (daily mean temperature ≥ 99.0th percentile and duration ≥ 3 days) had the best predictive ability in assessing the mortality effects of heat wave with the relative risk of 1.63 (95% CI : 1.43, 1.89) for total mortality. The group-specific mortality risk using official heat wave definition of Chinese Meteorological Administration was much smaller than that using HW14. We also found that women, and the elderly (age ≥ 65) were more susceptible to heat wave effects which were stronger and longer lasting. These findings suggest that region specific heat wave definitions are crucial and necessary for developing efficient local heat warning systems and for providing evidence for policy makers to protect the vulnerable population.

Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers

PubMed Central

Sun, Xiaoli

2017-01-01

Using first principles calculations, we studied the stability and electronic properties of transition metal dichalcogenide monolayers of the type MX2 (M = Ti, Zr, Hf, V, Nb, Ta, Mo, Cr, W; X= S, Se, Te). The adsorption and diffusion of lithium on the stable MX2 phase was also investigated for potential application as an anode for lithium ion batteries. Some of these compounds were found to be stable in the 2H phase and some are in the 1T or 1T' phase, but only a few of them were stable in both 2H/1T or 2H/1T' phases. The results show that lithium is energetically favourable for adsorption on MX2 monolayers, which can be semiconductors with a narrow bandgap and metallic materials. Lithium cannot be adsorbed onto 2H-WS2 and 2H-WSe2, which have large bandgaps of 1.66 and 1.96 eV, respectively. The diffusion energy barrier is in the range between 0.17 and 0.64 eV for lithium on MX2 monolayers, while for most of the materials it was found to be around 0.25 eV. Therefore, this work illustrated that most of the MX2 monolayers explored in this work can be used as promising anode materials for lithium ion batteries. PMID:29354342

Thermochemical cycles for the production of hydrogen

DOEpatents

Steinberg, M.; Dang, V.D.

Two-step processes for the preparation of hydrogen are described: CrCl/sub 3/(g) ..-->.. CrCl/sub 2/(g) + 1/2Cl/sub 2/(g) and CrCl/sub 2/(s) + HCl(g) reversible CrCl/sub 3/(s) + 1/2H/sub 2/(g); UCl/sub 4/(g) ..-->.. UCl/sub 3/(g) + 1/2Cl/sub 2/(g) and UCl/sub 3/(s) + HCl(g) ..-->.. UCl/sub 4/(s) + 1/2H/sub 2/(g); and CaSO/sub 4/(s) ..-->.. CaO(s) + SO/sub 2/(g) + 1/2O/sub 2/(g) and CaO(s) + SO/sub 2/(g) + H/sub 2/O(l) ..-->.. CaSO/sub 4/(s) + H/sub 2/(g). The high temperature available from solar collectors, high temperature gas reactors or fusion reactors is utilized in the first step in which the reaction is endothermic. The efficiency is at least 60% and with process heat recovery, the efficiency may be increased up to 74.4%. An apparatus fr carrying out the process in conjunction with a fusion reactor, is described.

Strong coercivity reduction and high initial permeability in NiCoP coated BaFe12O19-polystyrene bilayer composite

NASA Astrophysics Data System (ADS)

Hamad, Mahmoud A.; El-Sayed, Adly H.; Hemeda, O. M.; Tawfik, A.

2016-03-01

Soft-magnetic NiCoP coated hard-magnetic M-type ferrite BaFe12O19 (BaM)-polystyrene (PS) bilayer composite film was successfully synthesized. X-ray diffraction peaks exhibited no change in the structure of BaM after coating with PS. The NiCoP coated BaM-PS composite exhibited a wasp-waisted magnetic hysteretic loop with remarkable reduction in the coercivity, remanence and squareness with respect to BaM-PS, which is useful for the core of a magnetic switching device to control currents so large that they are unmanageable. Moreover, the initial permeability measurement exhibits initial permeability of around 100 000 and thermal stability up to 558 K, which is good for flux-amplifying components of smaller inductors.

THz radiation from two electron-beams interaction within a bi-grating and a sub-wavelength holes array composite sandwich structure.

PubMed

Zhang, Yaxin; Zhou, Y; Dong, L

2013-09-23

Two electron-beams' interaction in a sandwich structure composed of a bi-grating and a sub-wavelength holes array is suggested to generate THz radiation in this paper. It shows that this system takes advantage of both bi-grating and sub-wavelength holes array structures. The results demonstrate that surface waves on a bi-grating can couple with mimicking surface plasmons of a sub-wavelength holes array so that the wave-coupling is strong and the field intensity is high in this structure. Moreover, compared with the interaction in the bi-grating structure and sub-wavelength holes array structure, respectively, it shows that in this composite system the two electron-beams' interaction is more efficient and the modulation depth and radiation intensity have been enhanced significantly. The modulation depth and efficiency can reach 22% and 4%, respectively, and the starting current density is only 12 A/cm². This radiation system may provide good opportunities for development of multi-electron beam-driven THz radiation sources.

Sleep promotes analogical transfer in problem solving.

PubMed

Monaghan, Padraic; Sio, Ut Na; Lau, Sum Wai; Woo, Hoi Kei; Linkenauger, Sally A; Ormerod, Thomas C

2015-10-01

Analogical problem solving requires using a known solution from one problem to apply to a related problem. Sleep is known to have profound effects on memory and information restructuring, and so we tested whether sleep promoted such analogical transfer, determining whether improvement was due to subjective memory for problems, subjective recognition of similarity across related problems, or by abstract generalisation of structure. In Experiment 1, participants were exposed to a set of source problems. Then, after a 12-h period involving sleep or wake, they attempted target problems structurally related to the source problems but with different surface features. Experiment 2 controlled for time of day effects by testing participants either in the morning or the evening. Sleep improved analogical transfer, but effects were not due to improvements in subjective memory or similarity recognition, but rather effects of structural generalisation across problems. Copyright © 2015 Elsevier B.V. All rights reserved.

Synthesis and characterization of thorium(IV) sulfates.

PubMed

Knope, Karah E; Wilson, Richard E; Skanthakumar, S; Soderholm, L

2011-09-05

Three Th(IV) sulfates, two new and one previously reported, have been synthesized from aqueous solution. In all of the compounds, the sulfate anions coordinate the Th(4+) metal center(s) in a monodentate manner with Th-S distances of 3.7-3.8 Å. Th(SO(4))(2)(H(2)O)(7)·2(H(2)O) (1; P2(1)/m, a = 7.224(1) Å, b = 12.151(1) Å, c = 7.989(1) Å, ss =98.289(2)°) and Th(4)(SO(4))(7)(H(2)O)(7)(OH)(2)·H(2)O (2; Pnma, a = 18.139(2) Å, b = 11.173(1) Å, c = 14.391(2) Å) each contain 9-coordinate monomeric (1,2) and dimeric (2) Th(IV) cations in monocapped square antiprism geometry. Alternatively, Th(OH)(2)SO(4) (3; Pnma, a = 11.684(1) Å, b = 6.047(1) Å, c = 7.047(1) Å) is built from chains of hydroxo-bridged, 8-coordinate Th(4+) centers. Whereas 1 adopts a molecular structure, 2 and 3 both exhibit 3D architectures. Differences in the dimensionality and the topology of 1-3 are manifested in the local coordination environment about the Th(IV) centers, the formation of oligomeric Th(4+) species, and the extended connectivity of the sulfate ligands. Herein, we report the syntheses and characterization of 1-3 as well as the atomic correlations of 1 in solution, as determined by high-energy X-ray scattering (HEXS).

The Physics and Chemistry of Small Translucent Molecular Clouds. VII. SO + and H 2S

NASA Astrophysics Data System (ADS)

Turner, B. E.

1996-09-01

In this third paper on sulfur species, we have conducted a survey of SO+ (two transitions) and H2S (one transition) in our standard samples of 11 cirrus cores and 27 Clemens-Barvainis translucent objects whose structures and chemistry have been studied earlier in this series. SO+(2II½, J = 3/2-1/2) is seen weakly in 12 objects, while H2S (110 -101) is detected quite strongly in 31 objects. These results are modeled in terms of our previous hydrostatic equilibrium and n ˜r-α structures together with other chemical and physical properties derived earlier. The typical H2S fractional abundance is large, ˜1 × 10-8, and increases monotonically with increasing extinction in the 1.2-2.7 mag range (edge-to-center). Thus H2S displays the same characteristic transition between diffuse and dense cloud chemistry as do SO, SO2, CS, HCS +, HCO +, and other species studied in this series. By contrast, the SO + abundances are small, 1 × 10-9, and exhibit a marginal decrease with increasing extinction. The simple ion-molecule network as used by Turner for sulfur chemistry includes the sulfur hydride species and predicts the observed parameters of SO+ but predicts an H2S abundance 2 orders of magnitude less than observed. Of the 10 species presently analyzed in detail in the translucent cores, H2S is only the second (along with H2CO) that fails to be explained in detail by quiescent cloud ion-molecule chemistry. Various catalytic models of H2S on grains are discussed. Photocatalysis of H2S is found capable of producing the observed abundances but only for sizable accreted mantles. Other types of surface chemistry are also successful but are close to the limits of possible efficiencies. We have detected OCS and H2CS in one object, CB 17, with abundances of 1 × 10-9 and 7 × 10-9 respectively. Our ion-molecule model has been expanded to include OCS and H2CS chemistry. We find that the model fits observed abundances within a factor of 3 for both species.

Remarkable stabilization of a psychrotrophic RNase HI by a combination of thermostabilizing mutations identified by the suppressor mutation method.

PubMed

Tadokoro, Takashi; Matsushita, Kyoko; Abe, Yumi; Rohman, Muhammad Saifur; Koga, Yuichi; Takano, Kazufumi; Kanaya, Shigenori

2008-08-05

Ribonuclease HI from the psychrotrophic bacterium Shewanella oneidensis MR-1 (So-RNase HI) is much less stable than Escherichia coli RNase HI (Ec-RNase HI) by 22.4 degrees C in T m and 12.5 kJ mol (-1) in Delta G(H 2O), despite their high degrees of structural and functional similarity. To examine whether the stability of So-RNase HI increases to a level similar to that of Ec-RNase HI via introduction of several mutations, the mutations that stabilize So-RNase HI were identified by the suppressor mutation method and combined. So-RNase HI and its variant with a C-terminal four-residue truncation (154-RNase HI) complemented the RNase H-dependent temperature-sensitive (ts) growth phenotype of E. coli strain MIC3001, while 153-RNase HI with a five-residue truncation could not. Analyses of the activity and stability of these truncated proteins suggest that 153-RNase HI is nonfunctional in vivo because of a great decrease in stability. Random mutagenesis of 153-RNase HI using error-prone PCR, followed by screening for the revertants, allowed us to identify six single suppressor mutations that make 153-RNase HI functional in vivo. Four of them markedly increased the stability of the wild-type protein by 3.6-6.7 degrees C in T m and 1.7-5.2 kJ mol (-1) in Delta G(H 2O). The effects of these mutations were nearly additive, and combination of these mutations increased protein stability by 18.7 degrees C in T m and 12.2 kJ mol (-1) in Delta G(H 2O). These results suggest that several residues are not optimal for the stability of So-RNase HI, and their replacement with other residues strikingly increases it to a level similar to that of the mesophilic counterpart.

An optimization model for regional air pollutants mitigation based on the economic structure adjustment and multiple measures: A case study in Urumqi city, China.

PubMed

Sun, Xiaowei; Li, Wei; Xie, Yulei; Huang, Guohe; Dong, Changjuan; Yin, Jianguang

2016-11-01

A model based on economic structure adjustment and pollutants mitigation was proposed and applied in Urumqi. Best-worst case analysis and scenarios analysis were performed in the model to guarantee the parameters accuracy, and to analyze the effect of changes of emission reduction styles. Results indicated that pollutant-mitigations of electric power industry, iron and steel industry, and traffic relied mainly on technological transformation measures, engineering transformation measures and structure emission reduction measures, respectively; Pollutant-mitigations of cement industry relied mainly on structure emission reduction measures and technological transformation measures; Pollutant-mitigations of thermal industry relied mainly on the four mitigation measures. They also indicated that structure emission reduction was a better measure for pollutants mitigation of Urumqi. Iron and steel industry contributed greatly in SO2, NOx and PM (particulate matters) emission reduction and should be given special attention in pollutants emission reduction. In addition, the scales of iron and steel industry should be reduced with the decrease of SO2 mitigation amounts. The scales of traffic and electric power industry should be reduced with the decrease of NOx mitigation amounts, and the scales of cement industry and iron and steel industry should be reduced with the decrease of PM mitigation amounts. The study can provide references of pollutants mitigation schemes to decision-makers for regional economic and environmental development in the 12th Five-Year Plan on National Economic and Social Development of Urumqi. Copyright © 2016 Elsevier Ltd. All rights reserved.

Exploring the affinity binding of alkylmaltoside surfactants to bovine serum albumin and their effect on the protein stability: A spectroscopic approach.

PubMed

Hierrezuelo, J M; Carnero Ruiz, C

2015-08-01

Steady-state and time-resolved fluorescence together with circular dichroism (CD) spectroscopic studies was performed to examine the interactions between bovine serum albumin (BSA) and two alkylmaltoside surfactants, i.e. n-decyl-β-D-maltoside (β-C10G2) and n-dodecyl-β-D-maltoside (β-C12G2), having identical structures but different tail lengths. Changes in the intrinsic fluorescence of BSA from static as well as dynamic measurements revealed a weak protein-surfactant interaction and gave the corresponding binding curves, suggesting that the binding mechanism of surfactants to protein is essentially cooperative in nature. The behavior of both surfactants is similar, so that the differences detected were attributed to the more hydrophobic nature of β-C12G2, which favors the adsorption of micelle-like aggregates onto the protein surface. These observations were substantially demonstrated by data derived from synchronous, three-dimensional and anisotropy fluorescence experiments. Changes in the secondary structure of the protein induced by the interaction with surfactants were analyzed by CD to determine the contents of α-helix and β-strand. It was noted that whereas the addition of β-C10G2 appears to stabilize the secondary structure of the protein, β-C12G2 causes a marginal denaturation of BSA for a protein:surfactant molar ratio as high as 1 to 100. Copyright © 2015 Elsevier B.V. All rights reserved.

Structure-based analysis of CysZ-mediated cellular uptake of sulfate

PubMed Central

Assur Sanghai, Zahra; Liu, Qun; Clarke, Oliver B; Belcher-Dufrisne, Meagan; Wiriyasermkul, Pattama; Giese, M Hunter; Leal-Pinto, Edgar; Kloss, Brian; Tabuso, Shantelle; Love, James; Punta, Marco; Banerjee, Surajit; Rajashankar, Kanagalaghatta R; Rost, Burkhard; Logothetis, Diomedes; Quick, Matthias; Hendrickson, Wayne A

2018-01-01

Sulfur, most abundantly found in the environment as sulfate (SO42-), is an essential element in metabolites required by all living cells, including amino acids, co-factors and vitamins. However, current understanding of the cellular delivery of SO42- at the molecular level is limited. CysZ has been described as a SO42- permease, but its sequence family is without known structural precedent. Based on crystallographic structure information, SO42- binding and flux experiments, we provide insight into the molecular mechanism of CysZ-mediated translocation of SO42- across membranes. CysZ structures from three different bacterial species display a hitherto unknown fold and have subunits organized with inverted transmembrane topology. CysZ from Pseudomonas denitrificans assembles as a trimer of antiparallel dimers and the CysZ structures from two other species recapitulate dimers from this assembly. Mutational studies highlight the functional relevance of conserved CysZ residues. PMID:29792261

Structure-based analysis of CysZ-mediated cellular uptake of sulfate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Assur Sanghai, Zahra; Liu, Qun; Clarke, Oliver B.

Sulfur, most abundantly found in the environment as sulfate (SO42-), is an essential element in metabolites required by all living cells, including amino acids, co-factors and vitamins. However, current understanding of the cellular delivery of SO42- at the molecular level is limited. CysZ has been described as a SO42- permease, but its sequence family is without known structural precedent. Based on crystallographic structure information, SO42- binding and flux experiments, we provide insight into the molecular mechanism of CysZ-mediated translocation of SO42- across membranes. CysZ structures from three different bacterial species display a hitherto unknown fold and have subunits organized withmore » inverted transmembrane topology. CysZ from Pseudomonas denitrificans assembles as a trimer of antiparallel dimers and the CysZ structures from two other species recapitulate dimers from this assembly. Mutational studies highlight the functional relevance of conserved CysZ residues.« less

Unequal density effect on static structure factor of coupled electron layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saini, L. K., E-mail: lks@ashd.svnit.ac.in; Nayak, Mukesh G., E-mail: lks@ashd.svnit.ac.in

In order to understand the ordered phase, if any, in a real coupled electron layers (CEL), there is a need to take into account the effect of unequal layer density. Such phase is confirmed by a strong peak in a static structure factor. With the aid of quantum/dynamical version of Singwi, Tosi, Land and Sjölander (so-called qSTLS) approximation, we have calculated the intra- and interlayer static structure factors, S{sub ll}(q) and S{sub 12}(q), over a wide range of density parameter r{sub sl} and interlayer spacing d. In our present study, the sharp peak in S{sub 22}(q) has been found atmore » critical density with sufficiently lower interlayer spacing. Further, to find the resultant effect of unequal density on intra- and interlayer static structure factors, we have compared our results with that of the recent CEL system with equal layer density and isolated single electron layer.« less

Length-dependent structural stability of linear monatomic Cu wires

NASA Astrophysics Data System (ADS)

Singh, Gurvinder; Kumar, Krishan; Singh, Baljinder; Moudgil, R. K.

2018-05-01

We present first-principle calculations based on density functional theory for the finite-length monatomic Cu atom linear wires. The structure and its stability with increasing wire length in terms of number of atoms (N) is determined. Interestingly, the bond length is found to exhibit an oscillatory structure (the so-called magic length phenomenon), with a qualitative change in oscillatory behavior as one moves from even N wire to odd N wire. The even N wires follow simple even-odd oscillations whereas odd N wires show a phase change at the half length of the wires. The stability of the wire structure, determined in terms of the wire formation energy, also contains even-odd oscillation as a function of wire length. However, the oscillations in formation energy reverse its phase after the wire length is increased beyond N=12. Our findings are seen to be qualitatively consistent with recent simulations for a similar class finite-length metal atom wires.

Neutron diffraction study of antiferromagnetic ErNi3Ga9 in magnetic fields

NASA Astrophysics Data System (ADS)

Ninomiya, Hiroki; Sato, Takaaki; Matsumoto, Yuji; Moyoshi, Taketo; Nakao, Akiko; Ohishi, Kazuki; Kousaka, Yusuke; Akimitsu, Jun; Inoue, Katsuya; Ohara, Shigeo

2018-05-01

We report specific heat, magnetization, magnetoresistance, and neutron diffraction measurements of single crystals of ErNi3Ga9. This compound crystalizes in a chiral structure with space group R 32 . The erbium ions form a two-dimensional honeycomb structure. ErNi3Ga9 displays antiferromagnetic order below 6.4 K. We determined that the magnetic structure is slightly amplitude-modulated as well as antiferromagnetic with q = (0 , 0 , 0.5) . The magnetic properties are described by an Ising-like model in which the magnetic moment is always along the c-axis owing to the large uniaxial anisotropy caused by the crystalline electric field effect in the low temperature region. When the magnetic field is applied along the c-axis, a metamagnetic transition is observed around 12 kOe at 2 K. ErNi3Ga9 possesses crystal chirality, but the antisymmetric magnetic interaction, the so-called Dzyaloshinskii-Moriya (DM) interaction, does not contribute to the magnetic structure, because the magnetic moments are parallel to the DM-vector.

Biogenic manganese oxide nanoparticle formation by a multimeric multicopper oxidase Mnx

DOE Office of Scientific and Technical Information (OSTI.GOV)

Romano, Christine A.; Zhou, Mowei; Song, Yang

Bacteria that produce Mn oxides are extraordinarily skilled engineers of nanomaterials that contribute significantly to global biogeochemical cycles. Their enzyme-based reaction mechanisms may be genetically tailored for environmental remediation applications or bioenergy production. However, significant challenges exist for structural characterization of the enzymes responsible for biomineralization. The active Mn oxidase, Mnx, in Bacillus sp. PL-12 is a complex composed of a multicopper oxidase (MCO), MnxG, and two accessory proteins MnxE and MnxF. MnxG shares sequence similarity with other, structurally characterized MCOs. However, MnxE and MnxF have no similarity to any characterized proteins. The ~200 kDa complex has been recalcitrant tomore » crystallization, so its structure is unknown. In this study, native mass spectrometry defines the subunit topology and copper binding of the Mnx complex, while high resolution electron microscopy visualizes the protein and nascent Mn oxide minerals. These data provide critical structural information for conceptualizing how Mnx produces nanoparticulate Mn oxides.« less

Evaluation of Spin Hamiltonian Parameters and Local Structure of Cu2+-doped Ion in xK2SO4-(50 - x)Na2SO4-50ZnSO4 Glasses with Various K2SO4 Concentrations

NASA Astrophysics Data System (ADS)

Ding, Ch.-Ch.; Wu, Sh.-Y.; Xu, Y.-Q.; Zhang, L.-J.; He, J.-J.

2018-03-01

The spin Hamiltonian parameters (SHPs), i.e., g factors and hyperfine structure constants, and local structures are theoretically studied by analyzing tetragonally elongated 3d9 clusters for Cu2+ in xK2SO4-(50 - x)Na2SO4-50ZnSO4 glasses with various K2SO4 concentrations x. The concentration dependences of the SHPs are attributed to the parabolic decreases of the cubic field parameter Dq, orbital reduction factor k, relative tetragonal elongation ratio τ, and core polarization constant κ with x. The [CuO6]10- clusters are found to undergo significant elongations of about 17% due to the Jahn-Teller effect. The calculated cubic field splittings and the SHPs at various concentrations agree well with the experimental data.

Site specific replacements of a single loop nucleoside with a dibenzyl linker may switch the activity of TBA from anticoagulant to antiproliferative.

PubMed

Scuotto, Maria; Rivieccio, Elisa; Varone, Alessia; Corda, Daniela; Bucci, Mariarosaria; Vellecco, Valentina; Cirino, Giuseppe; Virgilio, Antonella; Esposito, Veronica; Galeone, Aldo; Borbone, Nicola; Varra, Michela; Mayol, Luciano

2015-09-18

Many antiproliferative G-quadruplexes (G4s) arise from the folding of GT-rich strands. Among these, the Thrombin Binding Aptamer (TBA), as a rare example, adopts a monomolecular well-defined G4 structure. Nevertheless, the potential anticancer properties of TBA are severely hampered by its anticoagulant action and, consequently, no related studies have appeared so far in the literature. We wish to report here that suitable chemical modifications in the TBA sequence can preserve its antiproliferative over anticoagulant activity. Particularly, we replaced one residue of the TT or TGT loops with a dibenzyl linker to develop seven new quadruplex-forming TBA based sequences (TBA-bs), which were studied for their structural (CD, CD melting, 1D NMR) and biological (fibrinogen, PT and MTT assays) properties. The three-dimensional structures of the TBA-bs modified at T13 (TBA-bs13) or T12 (TBA-bs12), the former endowed with selective antiproliferative activity, and the latter acting as potently as TBA in both coagulation and MTT assays, were further studied by 2D NMR restrained molecular mechanics. The comparative structural analyses indicated that neither the stability, nor the topology of the G4s, but the different localization of the two benzene rings of the linker was responsible for the loss of the antithrombin activity for TBA-bs13. © Crown copyright 2015.

Site specific replacements of a single loop nucleoside with a dibenzyl linker may switch the activity of TBA from anticoagulant to antiproliferative

PubMed Central

Scuotto, Maria; Rivieccio, Elisa; Varone, Alessia; Corda, Daniela; Bucci, Mariarosaria; Vellecco, Valentina; Cirino, Giuseppe; Virgilio, Antonella; Esposito, Veronica; Galeone, Aldo; Borbone, Nicola; Varra, Michela; Mayol, Luciano

2015-01-01

Many antiproliferative G-quadruplexes (G4s) arise from the folding of GT-rich strands. Among these, the Thrombin Binding Aptamer (TBA), as a rare example, adopts a monomolecular well-defined G4 structure. Nevertheless, the potential anticancer properties of TBA are severely hampered by its anticoagulant action and, consequently, no related studies have appeared so far in the literature. We wish to report here that suitable chemical modifications in the TBA sequence can preserve its antiproliferative over anticoagulant activity. Particularly, we replaced one residue of the TT or TGT loops with a dibenzyl linker to develop seven new quadruplex-forming TBA based sequences (TBA-bs), which were studied for their structural (CD, CD melting, 1D NMR) and biological (fibrinogen, PT and MTT assays) properties. The three-dimensional structures of the TBA-bs modified at T13 (TBA-bs13) or T12 (TBA-bs12), the former endowed with selective antiproliferative activity, and the latter acting as potently as TBA in both coagulation and MTT assays, were further studied by 2D NMR restrained molecular mechanics. The comparative structural analyses indicated that neither the stability, nor the topology of the G4s, but the different localization of the two benzene rings of the linker was responsible for the loss of the antithrombin activity for TBA-bs13. PMID:26250112

Approximate quasiparticle correction for calculations of the energy gap in two-dimensional materials

NASA Astrophysics Data System (ADS)

Guilhon, I.; Koda, D. S.; Ferreira, L. G.; Marques, M.; Teles, L. K.

2018-01-01

At the same time that two-dimensional (2D) systems open possibilities for new physics and applications, they present a higher challenge for electronic structure calculations, especially concerning excitations. The achievement of a fast and accurate practical model that incorporates approximate quasiparticle corrections can further open an avenue for more reliable band structure calculations of complex systems such as interactions of 2D materials with substrates or molecules, as well as the formation of van der Waals heterostructures. In this work, we demonstrate that the performance of the fast and parameter-free DFT-1/2 method is comparable with state-of-the-art GW and superior to the HSE06 hybrid functional in the majority set of the 34 different 2D materials studied. Moreover, based on the knowledge of the method and chemical information of the material, we can predict the small number of cases in which the method is not so effective and also provide the best recipe for an optimized DFT-1/2 method based on the electronegativity difference of the bonding atoms.

Rational design of alpha-helical tandem repeat proteins with closed architectures

PubMed Central

Doyle, Lindsey; Hallinan, Jazmine; Bolduc, Jill; Parmeggiani, Fabio; Baker, David; Stoddard, Barry L.; Bradley, Philip

2015-01-01

Tandem repeat proteins, which are formed by repetition of modular units of protein sequence and structure, play important biological roles as macromolecular binding and scaffolding domains, enzymes, and building blocks for the assembly of fibrous materials1,2. The modular nature of repeat proteins enables the rapid construction and diversification of extended binding surfaces by duplication and recombination of simple building blocks3,4. The overall architecture of tandem repeat protein structures – which is dictated by the internal geometry and local packing of the repeat building blocks – is highly diverse, ranging from extended, super-helical folds that bind peptide, DNA, and RNA partners5–9, to closed and compact conformations with internal cavities suitable for small molecule binding and catalysis10. Here we report the development and validation of computational methods for de novo design of tandem repeat protein architectures driven purely by geometric criteria defining the inter-repeat geometry, without reference to the sequences and structures of existing repeat protein families. We have applied these methods to design a series of closed alpha-solenoid11 repeat structures (alpha-toroids) in which the inter-repeat packing geometry is constrained so as to juxtapose the N- and C-termini; several of these designed structures have been validated by X-ray crystallography. Unlike previous approaches to tandem repeat protein engineering12–20, our design procedure does not rely on template sequence or structural information taken from natural repeat proteins and hence can produce structures unlike those seen in nature. As an example, we have successfully designed and validated closed alpha-solenoid repeats with a left-handed helical architecture that – to our knowledge – is not yet present in the protein structure database21. PMID:26675735

77 FR 73924 - Approval and Promulgation of Air Quality Implementation Plans; West Virginia; The 2002 Base Year...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-12

... particles (PM 10 ), ammonia (NH 3 ) and sulfur dioxide (SO 2 ). EPA has reviewed the results, procedures and... , coarse particles (PM 10 ), ammonia (NH 3 ) and sulfur dioxide (SO 2 ). [FR Doc. 2012-29893 Filed 12-11-12...

Central Appalachia: Production potential of low-sulfur coal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Watkins, J.

The vast preponderance of eastern US low sulfur and 1.2-lbs SO{sub 2}/MMBtu compliance coal comes from a relatively small area composed of 14 counties located in eastern Kentucky, southern West Virginia and western Virginia. These 14 counties accounted for 68% of all Central Appalachian coal production in 1989 as well as 85% of all compliance coal shipped to electric utilities from this region. A property-by-property analysis of total production potential in 10 of the 14 counties (Floyd, Knott, Letcher, Harlan, Martin and Pike in Kentucky and Boone, Kanawha, Logan and Mingo in West Virginia) resulted in the following estimates ofmore » active and yet to be developed properties: (1) total salable reserves for all sulfur levels were 5.9 billion tons and (2) 1.2-lbs. SO{sub 2}/MMBtu compliance'' reserves totaled 2.38 billion tons. This potential supply of compliance coal is adequate to meet the expanded utility demand expected under acid rain for the next 20 years. Beyond 2010, compliance supplies will begin to reach depletion levels in some areas of the study region. A review of the cost structure for all active mines was used to categorize the cost structure for developing potential supplies. FOB cash costs for all active mines in the ten counties ranged from $15 per ton to $35 per ton and the median mine cost was about $22 per ton. A total of 47 companies with the ability to produce and ship coal from owned or leased reserves are active in the ten-county region. Identified development and expansion projects controlled by active companies are capable of expanding the region's current production level by over 30 million tons per year over the next twenty years. Beyond this period the issue of reserve depletion for coal of all sulfur levels in the ten county region will become a pressing issue. 11 figs., 12 tabs.« less

120 MeV Ni Ion beam induced modifications in poly (ethylene terephthalate) used in commercial bottled water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Vijay; Sonkawade, R. G.; Ali, Yasir

2012-06-05

We report the effects of heavy ion irradiation on the optical, structural, and chemical properties of polyethylene terephthalate (PET) film used in commercial bottled water. PET bottles were exposed with 120 MeV Ni ions at fluences varying from 3 x 10{sup 10} to 3 x 10{sup 12} ion/cm{sup 2}. The modifications so induced were analyzed by using UV-Vis, X-ray diffraction (XRD) and Fourier Transform Infrared (FTIR) spectroscopy. Substantial decrease in optical band gap is observed with the increase in ion fluence. In the FTIR spectra, most of bands are decreased due the degradation of the molecular structure. XRD measurements showmore » the decrease in peak intensity, which reflects the loss of crystallinity after irradiation.« less

Self-Expansion Construction of Ultralight Carbon Nanotube Aerogels with a 3D and Hierarchical Cellular Structure.

PubMed

Luo, Yufeng; Luo, Shu; Wu, Hengcai; Li, Mengya; Wang, Ke; Yan, Lingjia; Jiang, Kaili; Li, Qunqing; Fan, Shoushan; Wang, Jiaping

2017-07-01

A novel and simple strategy is developed to construct ultralight and 3D pure carbon nanotube (CNT) aerogels by the spontaneous expansion of superaligned CNT films soaked in a piranha (mixed H 2 SO 4 and H 2 O 2 ) solution, followed by cryodesiccation. The macroscopic CNT aerogels have an extremely low apparent density (0.12 mg cm -3 ), ultrahigh porosity (99.95%), high specific surface area (298 m 2 g -1 ), and a hierarchical cellular structure with giant and ultrathin CNT sheets as cell walls. The pure CNT aerogels show high adsorption abilities for various kinds of solvents, and have great potential in widespread applications such as energy storage, catalysis, and bioengineering. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yahyaoui, Samia; Rekik, Walid; Laboratoire Sciences Chimiques de Rennes

The crystal structures of 1,4-diazabicyclo[2.2.2]octane (dabco)-templated iron sulfate, (C{sub 6}H{sub 14}N{sub 2})[Fe(H{sub 2}O){sub 6}](SO{sub 4}){sub 2}, were determined at room temperature and at -173 deg. C from single-crystal X-ray diffraction. At 20 deg. C, it crystallises in the monoclinic symmetry, centrosymmetric space group P2{sub 1}/n, Z=2, a=7.964(5), b=9.100(5), c=12.065(5) A, {beta}=95.426(5) deg. and V=870.5(8) A{sup 3}. The structure consists of [Fe(H{sub 2}O){sub 6}]{sup 2+} and disordered (C{sub 6}H{sub 14}N{sub 2}){sup 2+} cations and (SO{sub 4}){sup 2-} anions connected together by an extensive three-dimensional H-bond network. The title compound undergoes a reversible phase transition of the first-order at -2.3 deg. C,more » characterized by DSC, dielectric measurement and optical observations, that suggests a relaxor-ferroelectric behavior. Below the transition temperature, the compound crystallizes in the monoclinic system, non-centrosymmetric space group Cc, with eight times the volume of the ambient phase: a=15.883(3), b=36.409(7), c=13.747(3) A, {beta}=120.2304(8){sup o}, Z=16 and V=6868.7(2) A{sup 3}. The organic moiety is then fully ordered within a supramolecular structure. Thermodiffractometry and thermogravimetric analyses indicate that its decomposition proceeds through three stages giving rise to the iron oxide. - Graphical abstract: The new dabcodiium hexaaquairon(II) bis(sulfate), (C{sub 6}H{sub 14}N{sub 2})[Fe(H{sub 2}O){sub 6}](SO{sub 4}){sub 2}, was prepared and characterized. It exhibits a supramolecular structure and undergoes a reversible order-disorder phase transition at -2.3 deg. C.« less

High-power broadband plasma maser with magnetic self-insulation

NASA Astrophysics Data System (ADS)

Litvin, Vitaliy O.; Loza, Oleg T.

2018-01-01

Presented in this paper are the results of a particle-in-cell modelling of a novel high-power microwave (HPM) source which combines the properties of two devices. The first prototype is a magnetically insulated transmission line oscillator (MILO), an HPM self-oscillator which does not need an external magnetic field and irradiates a narrow spectrum depending on its iris-loaded slow-wave structure. The second prototype is a plasma maser, a Cherenkov HPM amplifier driven by a high-current relativistic electron beam propagating in a strong external magnetic field in plasma which acts as a slow-wave structure. The radiation frequency of plasma masers mainly depends on an easily variable plasma concentration; hence, their spectrum may overlap a few octaves. The plasma-based HPM device described in this paper operates without an external magnetic field: it looks like an MILO in which the iris-loaded slow-wave structure is substituted by a hollow plasma tube. The small pulse duration of ˜1.5 ns prevents a feedback rise in the 20-cm long generation section so that the device operates as a noise amplifier. Unlike conventional ultra wideband generators, the spectrum depends not only on the pulse duration but mainly on plasma, so the operation frequency of the device ranges within 12 GHz. For irradiated frequencies above 2 GHz, the total pulse energy efficiency of 7% is demonstrated at the HPM power level ˜1 GW.

77 FR 72966 - Approval and Promulgation of Air Quality Implementation Plans; Maryland; The 2002 Base Year...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-07

... (VOCs), PM 2.5 , coarse particles (PM 10 ), ammonia (NH 3 ), and sulfur dioxide (SO 2 ). EPA has... ), ammonia (NH 3 ), and sulfur dioxide (SO 2 ). [FR Doc. 2012-29611 Filed 12-6-12; 8:45 am] BILLING CODE 6560...

77 FR 67810 - Combined Notice of Filings #1

Federal Register 2010, 2011, 2012, 2013, 2014

2012-11-14

...-000. Applicants: Black Bear SO, LLC. Description: Notice of Self-Certification of Exempt Wholesale Generator Status of Black Bear SO, LLC. Filed Date: 11/5/12. Accession Number: 20121105-5071. Comments Due: 5 p.m. ET 11/26/12. Docket Numbers: EG13-8-000. Applicants: Black Bear Development Holdings, LLC...

Super heavy element Copernicium: Cohesive and electronic properties revisited

NASA Astrophysics Data System (ADS)

Gyanchandani, Jyoti; Mishra, Vinayak; Dey, G. K.; Sikka, S. K.

2018-01-01

First principles scalar relativistic (SR) calculations with and without including the spin orbit (SO) interactions have been performed for solid Copernicium (Cn) to determine its ground state equilibrium structure, volume, bulk modulus, pressure derivative of the bulk modulus, density of states and band structure. Both SR and SR+SO calculations have been performed with 6p levels treated as part of core electrons and also as part of valence electrons. These calculations have been performed for the rhombohedral, BCT, FCC, HCP, BCC and SC structures. Results have been compared with the results for Hg which is lighter homologue of Cn in the periodic table. We find hcp to be the stable crystal structure at SR level of theory and also at SR+SO level of theory when the 6p electrons are treated as part of core electrons. With 6p as part of valence electrons, SR+SO level of computations, however, yield bcc structure to be the most stable structure. Equilibrium volume (V0) of the most stable crystal structure at SR level of theory viz. hcp structure is 188.66 a.u.3whereas its value for the bcc structure, the equilibrium ground state structure at SR+SO level of theory is 165.71 a.u.3 i.e a large change due to relativistic effects is seen. The density of states at Fermi level is much smaller in Cn than in Hg, making it a poorer metal than mercury. In addition the cohesive energy of Cn is computed to be almost two times that of Hg for SR+SO case.

Photocrystallographic structure determination of a new geometric isomer of [Ru(NH3)4(H2O)(eta1-OSO)][MeC6H4SO3]2.

PubMed

Bowes, Katharine F; Cole, Jacqueline M; Husheer, Shamus L G; Raithby, Paul R; Savarese, Teresa L; Sparkes, Hazel A; Teat, Simon J; Warren, John E

2006-06-21

The structure of a new metastable geometric isomer of [Ru(NH3)4(H2O)(SO2)][MeC6H4SO3]2 in which the SO2 group is coordinated through a single oxygen in an eta1-OSO bonding mode has been determined at 13 K; the new isomer was obtained as a 36% component of the structure within a single crystal upon irradiation using a tungsten lamp.

Structure and Stability of the Spinach Aquaporin SoPIP2;1 in Detergent Micelles and Lipid Membranes

PubMed Central

Plasencia, Inés; Survery, Sabeen; Ibragimova, Sania; Hansen, Jesper S.; Kjellbom, Per; Helix-Nielsen, Claus; Johanson, Urban; Mouritsen, Ole G.

2011-01-01

Background SoPIP2;1 constitutes one of the major integral proteins in spinach leaf plasma membranes and belongs to the aquaporin family. SoPIP2;1 is a highly permeable and selective water channel that has been successfully overexpressed and purified with high yields. In order to optimize reconstitution of the purified protein into biomimetic systems, we have here for the first time characterized the structural stability of SoPIP2;1. Methodology/Principal Finding We have characterized the protein structural stability after purification and after reconstitution into detergent micelles and proteoliposomes using circular dichroism and fluorescence spectroscopy techniques. The structure of SoPIP2;1 was analyzed either with the protein solubilized with octyl-β-D-glucopyranoside (OG) or reconstituted into lipid membranes formed by E. coli lipids, diphytanoylphosphatidylcholine (DPhPC), or reconstituted into lipid membranes formed from mixtures of 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPE), 1-palmitoyl-2oleoyl-phosphatidylethanolamine (POPE), 1-palmitoyl-2-oleoyl-phosphatidylserine (POPS), and ergosterol. Generally, SoPIP2;1 secondary structure was found to be predominantly α-helical in accordance with crystallographic data. The protein has a high thermal structural stability in detergent solutions, with an irreversible thermal unfolding occurring at a melting temperature of 58°C. Incorporation of the protein into lipid membranes increases the structural stability as evidenced by an increased melting temperature of up to 70°C. Conclusion/Significance The results of this study provide insights into SoPIP2;1 stability in various host membranes and suggest suitable choices of detergent and lipid composition for reconstitution of SoPIP2;1 into biomimetic membranes for biotechnological applications. PMID:21339815

Structure and stability of the spinach aquaporin SoPIP2;1 in detergent micelles and lipid membranes.

PubMed

Plasencia, Inés; Survery, Sabeen; Ibragimova, Sania; Hansen, Jesper S; Kjellbom, Per; Helix-Nielsen, Claus; Johanson, Urban; Mouritsen, Ole G

2011-02-14

SoPIP2;1 constitutes one of the major integral proteins in spinach leaf plasma membranes and belongs to the aquaporin family. SoPIP2;1 is a highly permeable and selective water channel that has been successfully overexpressed and purified with high yields. In order to optimize reconstitution of the purified protein into biomimetic systems, we have here for the first time characterized the structural stability of SoPIP2;1. We have characterized the protein structural stability after purification and after reconstitution into detergent micelles and proteoliposomes using circular dichroism and fluorescence spectroscopy techniques. The structure of SoPIP2;1 was analyzed either with the protein solubilized with octyl-β-D-glucopyranoside (OG) or reconstituted into lipid membranes formed by E. coli lipids, diphytanoylphosphatidylcholine (DPhPC), or reconstituted into lipid membranes formed from mixtures of 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPE), 1-palmitoyl-2oleoyl-phosphatidylethanolamine (POPE), 1-palmitoyl-2-oleoyl-phosphatidylserine (POPS), and ergosterol. Generally, SoPIP2;1 secondary structure was found to be predominantly α-helical in accordance with crystallographic data. The protein has a high thermal structural stability in detergent solutions, with an irreversible thermal unfolding occurring at a melting temperature of 58°C. Incorporation of the protein into lipid membranes increases the structural stability as evidenced by an increased melting temperature of up to 70°C. The results of this study provide insights into SoPIP2;1 stability in various host membranes and suggest suitable choices of detergent and lipid composition for reconstitution of SoPIP2;1 into biomimetic membranes for biotechnological applications.

Enhanced activity and stability of binuclear iron (III) phthalocyanine on graphene nanosheets for electrocatalytic oxygen reduction in acid

NASA Astrophysics Data System (ADS)

Li, Tengfei; Peng, Yingxiang; Li, Kai; Zhang, Rui; Zheng, Lirong; Xia, Dingguo; Zuo, Xia

2015-10-01

Binuclear iron (III) phthalocyanine (bi-FePc) and iron (III) phthalocyanine (FePc) are synthesized in situ on graphene nanosheets (GNS) by a microwave-assisted method. TEM, ultraviolet-visible spectroscopy and Raman spectroscopy confirm that bi-FePc is supported on GNS through π-π interactions. The catalytic activity of the bi-FePc/GNS and FePc/GNS composites in the oxygen reduction reaction (ORR) is investigated by CV and RDE measurements. The bi-FePc/GNS composite shows a more positive onset potential (0.12 V vs. Hg/Hg2SO4) for the ORR than FePc/GNS (-0.02 V vs. Hg/Hg2SO4), and a four-electron mechanism similar to commercial Pt/C (0.22 V vs. Hg/Hg2SO4). Moreover, bi-FePc/GNS exhibits good stability with 100% retention after 36,000 s, while Pt/C has a retention of only 50% after the same period. Additionally, bi-FePc/GNS shows higher tolerance toward methanol than the Pt/C catalyst. XPS and X-ray absorption fine structure spectroscopy demonstrate that compared with FePc/GNS, bi-FePc/GNS possesses a higher concentration of Fe3+ and smaller skeleton radius of the phthalocyanine ring, which has a square-planar structure that evidently favors the ORR. Thus, bi-FePc/GNS is a promising candidate as a cathode catalyst in direct methanol fuel cells.

Electromodulation spectroscopy of direct optical transitions in Ge{sub 1−x}Sn{sub x} layers under hydrostatic pressure and built-in strain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dybała, F.; Żelazna, K.; Maczko, H.

Unstrained Ge{sub 1−x}Sn{sub x} layers of various Sn concentration (1.5%, 3%, 6% Sn) and Ge{sub 0.97}Sn{sub 0.03} layers with built-in compressive (ε = −0.5%) and tensile (ε = 0.3%) strain are grown by molecular beam epitaxy and studied by electromodulation spectroscopy (i.e., contactless electroreflectance and photoreflectance (PR)). In order to obtain unstrained GeSn layers and layers with different built-in in-plane strains, virtual InGaAs substrates of different compositions are grown prior to the deposition of GeSn layers. For unstrained Ge{sub 1−x}Sn{sub x} layers, the pressure coefficient for the direct band gap transition is determined from PR measurements at various hydrostatic pressures to be 12.2 ± 0.2 meV/kbar, whichmore » is very close to the pressure coefficient for the direct band gap transition in Ge (12.9 meV/kbar). This suggests that the hydrostatic deformation potentials typical of Ge can be applied to describe the pressure-induced changes in the electronic band structure of Ge{sub 1−x}Sn{sub x} alloys with low Sn concentrations. The same conclusion is derived for the uniaxial deformation potential, which describes the splitting between heavy-hole (HH) and light-hole (LH) bands as well as the strain-related shift of the spin-orbit (SO) split-off band. It is observed that the HH, LH, and SO related transitions shift due to compressive and tensile strain according to the Bir-Pikus theory. The dispersions of HH, LH, and SO bands are calculated for compressive and tensile strained Ge{sub 0.97}Sn{sub 0.03} with the 8-band kp Hamiltonian including strain effects, and the mixing of HH and LH bands is discussed. In addition, the dispersion of the electronic band structure is calculated for unstrained Ge{sub 1−x}Sn{sub x} layers (3% and 6% Sn) at high hydrostatic pressure with the 8-band kp Hamiltonian, and the pressure-induced changes in the electronic band structure are discussed.« less

Impedance based sensor technology to monitor stiffness of biological structures

NASA Astrophysics Data System (ADS)

Annamdas, Venu Gopal Madhav; Annamdas, Kiran Kishore Kumar

2010-04-01

In countries like USA or Japan it is not so uncommon to have wooden structures in their homes. However, metals and its alloys are the most widely used engineering materials in construction of any military or civil structure. Revisiting natural disasters like the recent Haiti earthquake (12 Jan 2010) or Katrina (cyclones) reminds the necessity to have better housing infrastructure with robust monitoring systems. Traditionally wood is accepted as excellent rehabilitation material, after any disaster. The recycling materials extracted from in-organic, biodegradable wastes, also can be used for rehabilitation. The key issue which dampens the life of these rehabilitated structure including green materials (like wood) is unnecessary deposits (nails, screws, bolts etc)/damages due to insect attack. Thus, a few health monitoring techniques have emerged in the recent past. Electromechanical Impedance technique is one such technique, which is simple but robust to detect variations in the integrity of structures. In this paper, impedance based piezoceramic sensor was bonded on wooden sample, which was used to study changes due to metallic (steel nails) deposits at various locations. A study of weight deposits on aluminum plate was used for comparisons.

Structure analysis of Si(111)-7 × 7 reconstructed surface by transmission electron diffraction

NASA Astrophysics Data System (ADS)

Takayanagi, Kunio; Tanishiro, Yasumasa; Takahashi, Shigeki; Takahashi, Masaetsu

1985-12-01

The atomic structure of the 7 × 7 reconstructed Si(111) surface has been analysed by ultra-high vacuum (UHV) transmission electron diffraction (TED). A possible projected structure of the surface is deduced from the intensity distribution in TED patterns of normal electron incidence and from Patterson and Fourier syntheses of the intensities. A new three-dimensional structure model, the DAS model, is proposed: The model consists of 12 adatoms arranged locally in the 2 × 2 structure, a stacking fault layer and a layer with a vacancy at the corner and 9 dimers on the sides of each of the two triangular subcells of the 7 × 7 unit cell. The silicon layers in one subcell are stacked with the normal sequence, CcAaB + adatoms, while those in the other subcell are stacked with a faulted sequence, CcAa/C + adatoms. The model has only 19 dangling bonds, the smallest number among models so far proposed. Previously proposed models are tested quantitatively by the TED intensity. Advantages and limits of the TED analysis are discussed.

STS-47 PS Mohri uses Spacelab Japan microscope to study cells aboard OV-105

NASA Image and Video Library

1992-09-20

STS047-05-025 (12 - 20 Sept 1992) --- Payload specialist Mamoru Mohri, representing Japan's National Space Development Agency (NASDA), uses a microscope to produce photomicrographs of mammalian cells. The mammal cell structure experiment is one of a large number of tests that were performed during the eight-day Spacelab-J mission. On his back, Dr. Mohri totes a health monitoring experiment. The primary objective of the physiological monitoring system is to observe the health condition of the Japanese payload specialist so that good health can be maintained during and after the spaceflight.

Surface Effect Ship Structural Producibility. Part 3.

DTIC Science & Technology

1980-05-14

KSI FAILURE - ISo - .276 "A4p I ’ 1 7.". P’ALm ,. I.-u -1.-7 .4 1 "/,A 4s-77 I 3qQ# .’I FA iL & 0 I -a- Liii .L-,2 -22 𔄁, I jj ir.i F4I, i11 9 .4122 1...909603 POCI90’l 1L2 9 0, 1800770 1100916 12-9034 A2.Q0456 41005?, j290o.7* 41)9002 SO-0006? 27003 12700071 5000246 ar04132 81*00619 41.0911a 2#0O009O

NASTRAN User’s Colloquium (12th), Held in Orlando, FLorida on May 7-11, 1984

DTIC Science & Technology

1984-08-01

Tennessee Eastman Company) 10.K-FINITE ELEMENT PREDICTION OF ACOUSTIC SCATTERING AND RADIATION FROM SUBMERGED ELASTIC STRUCTURES ... ...... .192 by...MCB’Iee) 2 (MRC*Ivv+MRR*O+MRB’ ) (MRC*H(R+MRRIRR+MRBFIBR) (MRCO+MRRO+MRBIee) p + LL(MBC I vv+ MBR *O+MBB*O) (MBCHCR+ MBR *IRR+MBB*HBR) (MBC’O+ MBR *O+MBB*Iee)J I...for the reed would consist of the partition MRR only and would be devoid of MCR and MBR and so would their transposes; i.e., no mass coupling between

Propfan Test Assessment (PTA): Flight test report

NASA Technical Reports Server (NTRS)

Little, B. H.; Bartel, H. W.; Reddy, N. N.; Swift, G.; Withers, C. C.; Brown, P. C.

1989-01-01

The Propfan Test Assessment (PTA) aircraft was flown to obtain glade stress and noise data for a 2.74m (9 ft.) diameter single rotation propfan. Tests were performed at Mach numbers to 0.85 and altitudes to 12,192m (40,000 ft.). The propfan was well-behaved structurally over the entire flight envelope, demonstrating that the blade design technology was completely adequate. Noise data were characterized by strong signals at blade passage frequency and up to 10 harmonics. Cabin noise was not so high as to preclude attainment of comfortable levels with suitable wall treatment. Community noise was not excessive.

Structural Studies of Bacterioferritin B from Pseudomonas aeruginosa Suggest a Gating Mechanism for Iron Uptake via the Ferroxidase Center

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weeratunga, Saroja K.; Lovell, Scott; Yao, Huili

2010-03-16

The structure of recombinant Pseudomonas aeruginosa bacterioferritin B (Pa BfrB) has been determined from crystals grown from protein devoid of core mineral iron (as-isolated) and from protein mineralized with {approx}600 iron atoms (mineralized). Structures were also obtained from crystals grown from mineralized BfrB after they had been soaked in an FeSO{sub 4} solution (Fe soak) and in separate experiments after they had been soaked in an FeSO{sub 4} solution followed by a soak in a crystallization solution (double soak). Although the structures consist of a typical bacterioferritin fold comprised of a nearly spherical 24-mer assembly that binds 12 heme molecules,more » comparison of microenvironments observed in the distinct structures provided interesting insights. The ferroxidase center in the as-isolated, mineralized, and double-soak structures is empty. The ferroxidase ligands (except His130) are poised to bind iron with minimal conformational changes. The His130 side chain, on the other hand, must rotate toward the ferroxidase center to coordinate iron. In comparison, the structure obtained from crystals soaked in an FeSO{sub 4} solution displays a fully occupied ferroxidase center and iron bound to the internal, Fe{sub (in)}, and external, Fe{sub (out)}, surfaces of Pa BfrB. The conformation of His130 in this structure is rotated toward the ferroxidase center and coordinates an iron ion. The structures also revealed a pore on the surface of Pa BfrB that likely serves as a port of entry for Fe{sup 2+} to the ferroxidase center. On its opposite end, the pore is capped by the side chain of His130 when it adopts its 'gate-closed' conformation that enables coordination to a ferroxidase iron. A change to its 'gate-open', noncoordinative conformation creates a path for the translocation of iron from the ferroxidase center to the interior cavity. These structural observations, together with findings obtained from iron incorporation measurements in solution, suggest that the ferroxidase pore is the dominant entry route for the uptake of iron by Pa BfrB. These findings, which are clearly distinct from those made with Escherichia coli Bfr [Crow, A. C., Lawson, T. L., Lewin, A., Moore, G. R., and Le Brun, N. E. (2009) J. Am. Chem. Soc. 131, 6808-6813], indicate that not all bacterioferritins operate in the same manner.« less

Structure-based analysis of CysZ-mediated cellular uptake of sulfate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Assur Sanghai, Zahra; Liu, Qun; Clarke, Oliver B.

Sulfur, most abundantly found in the environment as sulfate (SO 4 2-), is an essential element in metabolites required by all living cells, including amino acids, co-factors and vitamins. However, current understanding of the cellular delivery of SO 4 2- at the molecular level is limited. CysZ has been described as a SO 4 2- permease, but its sequence family is without known structural precedent. Based on crystallographic structure information, SO 4 2- binding and flux experiments, we provide insight into the molecular mechanism of CysZ-mediated translocation of SO 4 2- across membranes. CysZ structures from three different bacterial speciesmore » display a hitherto unknown fold and have subunits organized with inverted transmembrane topology. CysZ from Pseudomonas denitrificans assembles as a trimer of antiparallel dimers and the CysZ structures from two other species recapitulate dimers from this assembly. In conclusion, mutational studies highlight the functional relevance of conserved CysZ residues.« less

Structure-based analysis of CysZ-mediated cellular uptake of sulfate

DOE PAGES

Assur Sanghai, Zahra; Liu, Qun; Clarke, Oliver B.; ...

2018-05-24

Sulfur, most abundantly found in the environment as sulfate (SO 4 2-), is an essential element in metabolites required by all living cells, including amino acids, co-factors and vitamins. However, current understanding of the cellular delivery of SO 4 2- at the molecular level is limited. CysZ has been described as a SO 4 2- permease, but its sequence family is without known structural precedent. Based on crystallographic structure information, SO 4 2- binding and flux experiments, we provide insight into the molecular mechanism of CysZ-mediated translocation of SO 4 2- across membranes. CysZ structures from three different bacterial speciesmore » display a hitherto unknown fold and have subunits organized with inverted transmembrane topology. CysZ from Pseudomonas denitrificans assembles as a trimer of antiparallel dimers and the CysZ structures from two other species recapitulate dimers from this assembly. In conclusion, mutational studies highlight the functional relevance of conserved CysZ residues.« less

An ab-initio study of the energetics and geometry of sulfide, sulfite and sulfate incorporation into apatite: The thermodynamic basis for using this system as an oxybarometer

NASA Astrophysics Data System (ADS)

Kim, Y.; Konecke, B.; Fiege, A.; Simon, A. C.; Becker, U.

2017-12-01

We use ab-initio calculations to investigate the energetics and geometry of incorporation of S with its oxidation states S6+, S4+, and S2- into the apatite end-members fluor-, chlor-, and hydroxylapatite, [Ca10(PO4)6(F,Cl,OH)2]. The reaction energy of the balanced equation indicates the stability of the modeled S-incorporated apatite relative to the host apatite, the source, and sink phases. One possible coupled substitution mechanism involves the replacement of La3+ + PO43- ↔ Ca2+ + SO42-. Our results show that the incorporation of SO42- into La- and Na-bearing apatite, Ca8NaLa(PO4)6(F,Cl,OH)2, is energetically favored over the incorporation into La- and Si-bearing apatite, Ca9La(PO4)5(SiO4)(F,Cl,OH)2. Co-incorporation of SO42- and SO32- is energetically favored when the lone pair electrons of SO32- face towards the anion column site, compared to facing away from it. Full or partial incorporation of S2- is favored on the column anion site in the form of [Ca10(PO4)6S] and [Ca20(PO4)12SX2)], where X = F, Cl, or OH. Upon full incorporation (i.e., replacing all column ions by sulfide ions), S2- is positioned in the anion column at z = 0.5 (half way between the mirror planes at z = 1/4 and z = 3/4) in the energy-optimized structure. The calculated energies for partial incorporation of S2- demonstrate that in an energy-optimized structure, S2- is displaced from the mirror plane at z = 1/4 or 3/4, by 1.0 to 1.6 Å, depending on the surrounding species (F-, Cl- or OH-); however, the probability for S2- to be incorporated into the apatite structure is highest for chlorapatite end-members. Our results describe energetically feasible incorporation mechanisms for all three oxidations states of S (S6+, S4+, S2-) in apatite, along with structural distortion and concurring electronic structure changes. These observations are consistent with recently published experimental results (Konecke et al. 2017) that demonstrate S6+, S4+ and S2- incorporation into apatite, where the ratio of S6+/∑S in apatite is controlled by oxygen fugacity (fO2). The new computational results coupled with published experimental data provide the basis for using S in apatite as a geochemical proxy to trace variations in oxygen fugacity of magmatic and magmatic-hydrothermal systems.

Cancrinite-group minerals behavior at non-ambient conditions

NASA Astrophysics Data System (ADS)

Lotti, Paolo; Gatta, G. Diego; Kahlenberg, Volker; Merlini, Marco; Alvaro, Matteo; Cámara, Fernando

2014-05-01

Cancrinite-group minerals occur in the late stages of alkaline (SiO2)-undersaturated magmatism and in related effusive or contact rocks. So far only few studies have been devoted to the description of the thermo-elastic behavior, phase-stability and P /T -structure evolution (at the atomic scale) of this mineral group. Cancrinite-group minerals have an open-framework structure characterized by the [CAN]-topology. The [CAN]-framework shows large 12-ring channels, parallel to the c crystallographic axis, bound by columns of cages, the so-called can units. While very limited chemical variation is observed in the framework composition (the composition is almost always [Si6Al6O24]) a remarkable chemical variability is reported for the extraframework components in the cancrinite-group minerals. Two subgroups can be identified according to the extraframework content of the can units: the cancrinite- and the davyne-subgroups, showing Na-H2O and Ca-Cl chains, respectively. The channels are stuffed by cations, anions and molecules. We aimed to model the thermo-elastic behavior and the mechanisms of the (P ,T)-induced structure evolution of cancrinite-group minerals, with special interest on the role played by the extraframework population. The study was restricted to the following (CO3)-rich and (SO4)-rich end-members: cancrinite sensu stricto {[(Na,Ca)6(CO3)1.2-1.7][Na2(H2O)2][Al6Si6O24]}, vishnevite {[(Na,Ca,K)6(SO4)][Na2(H2O)2][Al6Si6O24]}, balliranoite {[(Na,Ca)6(CO3)1.2-1.7][Ca2Cl2][Al6Si6O24]} and davyne {[(Na,Ca,K)6((SO4),Cl)][Ca2Cl2][Al6Si6O24]}. Their high-P and low-T (T < 293 K) behavior was investigated by means of in-situ single-crystal X-ray diffraction, using diamond-anvil cells and (N2)-cryosystems, respectively. The high-T behavior of cancrinite has also been studied by means of in-situ single-crystal X-ray diffraction with a resistive heater. Cancrinite minerals share a similar volume compressibility and thermal expansivity at ambient conditions (cancrinite has KV 0 = 45(2) GPa and αV,293K = 4.88(8)·10-5 K-1; vishnevite has KV 0 = 49(2) GPa; balliranoite has KV 0 = 48(3) GPa and αV,293K = 4.6(4)·10-5 K-1; davyne has KV 0 = 46.5(11) GPa and αV,293K = 4.2(4)·10-5 K-1). However, these minerals show different thermo-elastic anisotropy schemes, more pronounced in the cancrinite-subgroup minerals. This behavior is governed by different deformation mechanisms of the crystal structure, which likely reflect the different coordination environments of the cage-cations between the minerals of the cancrinite- and davyne-subgroups (i.e. Na+ and Ca2+, respectively). In addition, a P -induced re-organization of the extraframework population is observed, in vishnevite, at P ≥ 3.5 GPa, suggesting that the channel-constituents can also affect the elastic and structural behavior and the phase stability of these minerals at non-ambient conditions. Besides common features likely ascribable to the [CAN]-topology, the nature of the extraframework population appears to control significantly the (P ,T)-induced structure evolution and thermo-elastic behavior of the cancrinite-group compounds. PL, GDG and MM acknowledge the Italian Ministry of Education, MIUR-Project: 'Futuro in Ricerca 2012 - ImPACT- RBFR12CLQD'. MA acknowledges the ERC starting grant N. 307322 to FN.

Clathrate hydrates in the solar system

NASA Technical Reports Server (NTRS)

Miller, S. L.

1985-01-01

Clathrate hydrates are crystalline compounds in which an expanded ice lattice forms cages that contain gas molecules. There are two principal hydrate structures. Structure I, with a 12 A cubic unit cell, contains 46 water molecules and 8 cages of two types, giving an ideal formula (for CH4) of CH4.5.75H2O. The actual formula contains somewhat more water as the cages are not completely filled. Other examples that form Structure I hydrates are C2H6, C2H4, C2H2, CO2, SO2, OCS, Xe, H2S. Structure II, with a 17 A cubic unit cell, contains 136 water molecules, and 8 large and 16 small cages. The ideal formula for CHCl3 is CHCL3.17H2O. Other examples of Structure II hydrates include C3H8, C2H5Cl, acetone, and tetrahydrofuran. Small molecules such as Ar, Kr and probably N2 and O2 also form a Structure II hydrate. The small molecules occupy both the large and small cages, giving an ideal formula of Ar.5.67H2O. The conditions of pressure and temperature for hydrate formation are discussed.

Anion-induced structural transformation of a sulfate-incorporated 2D Cd(II)–organic framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Li-Wei; Institute of Materials Science and Engineering, National Central University, Taoyuan 320, Taiwan; Luo, Tzuoo-Tsair

2016-07-15

A Cd(II)–organic framework {[Cd_2(tpim)_4(SO_4)(H_2O)_2]·(SO_4)·21H_2O}{sub n} (1) was synthesized by reacting CdSO{sub 4}·8/3H{sub 2}O and 2,4,5-tri(4-pyridyl)imidazole (tpim) under hydrothermal conditions. A structural analysis showed that compound 1 adopts a layered structure in which the [Cd(tpim){sub 2}]{sub n} chains are linked by sulfate anions. These 2D layers are further packed into a 3D supramolecular framework via π–π interactions. The structure contains two types of SO{sub 4}{sup 2−} anions, i.e., bridging SO{sub 4}{sup 2−} and free SO{sub 4}{sup 2−} anions, the latter of which are included in the large channels of the framework. Compound 1 exhibits interesting anion exchange behavior. In the presencemore » of SCN{sup −} anions, both the bridging and free SO{sub 4}{sup 2−} anions in 1 were completely exchanged by SCN{sup −} ligands to form a 1D species [Cd(tpim){sub 2}(SCN){sub 2}] (1A), in which the SCN{sup –} moieties function as a monodentate ligand. On the other hand, when compound 1 was ion exchanged with N{sub 3}{sup −} anions in aqueous solution, the bridging SO{sub 4}{sup 2−} moieties remained intact, and only the free guest SO{sub 4}{sup 2−} were replaced by N{sub 3}{sup −} anions. The gas adsorption behavior of the activated compound 1 was also investigated. - Highlights: • An interesting anion-induced structural transformation of a sulfate-incorporated 2D Cd(II)–organic framework is reported. • The sulfate-incorporated 2D layer compound exhibits very different anion exchange behavior with respect to SCN{sup −} and N{sub 3}{sup −}. • Both the bridging and free SO{sub 4}{sup 2−} anions in the 2D structure were completely exchanged by SCN{sup −} ligands, resulting in the formation of a 1D species. However, in the case of N{sub 3}{sup −} anions, only the free guest SO{sub 4}{sup 2−} in the structure was replaced.« less

Surface Structure Dependence of SO 2 Interaction with Ceria Nanocrystals with Well-Defined Surface Facets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tumuluri, Uma; Li, Meijun; Cook, Brandon G.

2015-12-31

The effects of the surface structure of ceria (CeO2) on the nature, strength, and amount of species resulting from SO2 adsorption were studied using in situ IR and Raman spectroscopies coupled with mass spectrometry, along with first-principles calculations based on density functional theory (DFT). CeO2 nanocrystals with different morphologies, namely, rods (representing a defective structure), cubes (100 facet), and octahedra (111 facet), were used to represent different CeO2 surface structures. IR and Raman spectroscopic studies showed that the structure and binding strength of adsorbed species from SO2 depend on the shape of the CeO2 nanocrystals. SO2 adsorbs mainly as surfacemore » sulfites and sulfates at room temperature on CeO2 rods, cubes, and octahedra that were either oxidatively or reductively pretreated. The formation of sulfites is more evident on CeO2 octahedra, whereas surface sulfates are more prominent on CeO2 rods and cubes. This is explained by the increasing reducibility of the surface oxygen in the order octahedra < cubes < rods. Bulk sulfites are also formed during SO2 adsorption on reduced CeO2 rods. The formation of surface sulfites and sulfates on CeO2 cubes is in good agreement with our DFT results of SO2 interactions with the CeO2(100) surface. CeO2 rods desorb SO2 at higher temperatures than cubes and octahedra nanocrystals, but bulk sulfates are formed on CeO2 rods and cubes after high-temperature desorption whereas only some surface sulfates/sulfites are left on octahedra. This difference is rationalized by the fact that CeO2 rods have the highest surface basicity and largest amount of defects among the three nanocrystals, so they bind and react with SO2 strongly and are the most degraded after SO2 adsorption cycles. The fundamental understanding obtained in this work on the effects of the surface structure and defects on the interaction of SO2 with CeO2 provides insights for the design of more sulfur-resistant CeO2-based catalysts.« less

Amine-controlled assembly of metal-sulfite architecture from 1D chains to 3D framework.

PubMed

Austria, Cristina; Zhang, Jian; Valle, Henry; Zhang, Qichun; Chew, Emily; Nguyen, Dan-Tam; Gu, J Y; Feng, Pingyun; Bu, Xianhui

2007-08-06

Whereas open-framework materials have been made in a variety of chemical compositions, few are known in which 3-connected SO3(2)- anions serve as basic building units. Here, we report four new metal-sulfite polymeric structures, (ZnSO3)Py (1, py = pyridine), (ZnSO3)2(2,2'-bipy)H2O (2, 2,2'-bipy = 2,2'-bipyridine), (ZnSO3)2(TMDPy) (3, TMDPy = 4,4'-trimethylenedipyridine), and (MnSO3)2en (4, en = ethylenediamine) that have been synthesized hydrothermally and structurally characterized. In these compounds, low-dimensional 1D and 2D inorganic subunits are assembled into higher 2D or 3D covalent frameworks by organic ligands. In addition to the structure-directing effect of organic ligands, the flexible coordination chemistry of Zn2+ and SO3(2)- also contributes to the observed structural diversity. In compounds 1-3, Zn2+ sites alternate with trigonal pyramidal SO3(2)- anions to form three types of [ZnSO3]n chains, whereas in compound 4, a 2D-corrugated [MnSO3]n layer is present. Compound 1 features a rail-like chain with pendant pyridine rings. The pi-pi interaction between 2,2'-bipy ligands is found between adjacent chains in compound 2, resulting in 2D sheets that are further stacked through interlayer hydrogen bonds. Compound 3 exhibits a very interesting inorganic [(ZnSO3)2]n chain constructed from two chairlike subunits, and such chains are bridged by TMDPy ligands into a 2D sheet. In compound 4, side-by-side helical chains permeate through 2D-corrugated [MnSO3]n layers, which are pillared by neutral ethylenediamine molecules into a 3D framework that can be topologically represented as a (3,6)-connected net. The results presented here illustrate the rich structural chemistry of metal-sulfites and the potential of sulfite anions as a unique structural building block for the construction of novel open-framework materials, in particular, those containing polymeric inorganic subunits that may have interesting physical properties such as low-dimensional magnetism or electronic properties.

Surface Structure Dependence of SO 2 Interaction with Ceria Nanocrystals with Well-defined Surface Facets

DOE PAGES

Tumuluri, Uma; Li, Meijun; Cook, Brandon G.; ...

2015-12-02

The effects of the surface structure of ceria (CeO 2) on the nature, strength, and amount of species resulting from SO 2 adsorption were studied using in situ IR and Raman spectroscopies coupled with mass spectrometry, along with first-principles calculations based on density functional theory (DFT). CeO 2 nanocrystals with different morphologies, namely, rods (representing a defective structure), cubes (100 facet), and octahedra (111 facet), were used to represent different CeO 2 surface structures. IR and Raman spectroscopic studies showed that the structure and binding strength of adsorbed species from SO 2 depend on the shape of the CeO 2more » nanocrystals. SO 2 adsorbs mainly as surface sulfites and sulfates at room temperature on CeO 2 rods, cubes, and octahedra that were either oxidatively or reductively pretreated. The formation of sulfites is more evident on CeO 2 octahedra, whereas surface sulfates are more prominent on CeO 2 rods and cubes. This is explained by the increasing reducibility of the surface oxygen in the order octahedra < cubes < rods. Bulk sulfites are also formed during SO 2 adsorption on reduced CeO 2 rods. The formation of surface sulfites and sulfates on CeO 2 cubes is in good agreement with our DFT results of SO 2 interactions with the CeO 2(100) surface. CeO 2 rods desorb SO2 at higher temperatures than cubes and octahedra nanocrystals, but bulk sulfates are formed on CeO 2 rods and cubes after high-temperature desorption whereas only some surface sulfates/sulfites are left on octahedra. This difference is rationalized by the fact that CeO 2 rods have the highest surface basicity and largest amount of defects among the three nanocrystals, so they bind and react with SO 2 strongly and are the most degraded after SO 2 adsorption cycles. The fundamental understanding obtained in this work on the effects of the surface structure and defects on the interaction of SO 2 with CeO 2 provides insights for the design of more sulfur-resistant CeO 2-based catalysts.« less

Variable energy constant current accelerator structure

DOEpatents

Anderson, O.A.

1988-07-13

A variable energy, constant current ion beam accelerator structure is disclosed comprising an ion source capable of providing the desired ions, a pre-accelerator for establishing an initial energy level, a matching/pumping module having means for focusing means for maintaining the beam current, and at least one main accelerator module for continuing beam focus, with means capable of variably imparting acceleration to the beam so that a constant beam output current is maintained independent of the variable output energy. In a preferred embodiment, quadrupole electrodes are provided in both the matching/pumping module and the one or more accelerator modules, and are formed using four opposing cylinder electrodes which extend parallel to the beam axis and are spaced around the beam at 90/degree/ intervals with opposing electrodes maintained at the same potential. 12 figs., 3 tabs.

Joint T1 and brain fiber log-demons registration using currents to model geometry.

PubMed

Siless, Viviana; Glaunès, Joan; Guevara, Pamela; Mangin, Jean-François; Poupon, Cyril; Le Bihan, Denis; Thirion, Bertrand; Fillard, Pierre

2012-01-01

We present an extension of the diffeomorphic Geometric Demons algorithm which combines the iconic registration with geometric constraints. Our algorithm works in the log-domain space, so that one can efficiently compute the deformation field of the geometry. We represent the shape of objects of interest in the space of currents which is sensitive to both location and geometric structure of objects. Currents provides a distance between geometric structures that can be defined without specifying explicit point-to-point correspondences. We demonstrate this framework by registering simultaneously T1 images and 65 fiber bundles consistently extracted in 12 subjects and compare it against non-linear T1, tensor, and multi-modal T1 + Fractional Anisotropy (FA) registration algorithms. Results show the superiority of the Log-domain Geometric Demons over their purely iconic counterparts.

Optical filtering and luminescence property of some molybdates prepared by combustion synthesis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yadav, P. J., E-mail: yadav.pooja75@yahoo.in; Joshi, C. P.; Moharil, S. V., E-mail: svmoharil@yahoo.com

2014-10-15

As an important class of lanthanide inorganic compounds, rare earth ions doped molybdates have gained much attention due to their attractive luminescence and structural properties, supporting various promising applications as phosphor materials in the fields such as white light-emitting diodes, optical fibers, biolabel, lasers, and so on. The molybdate family has promising trivalent cation conducting properties and most of the optical properties result from electron transitions of the 4f shell, which are greatly affected by the composition and structures of rare-earth compounds. In this paper we report the molybdate CaMoO{sub 4}:Eu{sup 3+} for red SSL and Bi{sub 1.4}Y{sub 0.6}MoO{sub 6},more » Y{sub 6}MoO{sub 12} for optical filtering, prepared by one step combustion synthesis.« less

Synthesis and characterization of hollow spherical copper phosphide (Cu 3P) nanopowders

NASA Astrophysics Data System (ADS)

Liu, Shuling; Qian, Yitai; Xu, Liqiang

2009-03-01

In this paper, hollow spherical Cu 3P nanopowders were synthesized by using copper sulfate pentahydrate (CuSO 4ṡ5H 2O) and yellow phosphorus in a mixed solvent of glycol, ethanol and water at 140-180 ∘C for 12 h. X-ray powder diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), electron diffraction pattern (ED) and transmission electronic microscopy (TEM) studies show that the as-synthesized nanocrystal is pure hexagonal phase Cu 3P with a hollow spherical morphology. Based on the TEM observations, a possible aggregation growth mechanism was proposed for the formation of Cu 3P hollow structures. Meanwhile, the effects of some key factors such as solvents, reaction temperature and reaction time on the final formation of the Cu 3P hollow structure were also discussed.

Structural Basis for Substrate Specificity in Phosphate Binding (beta/alpha)8-Barrels: D-Allulose 6-Phosphate 3-Epimerase from Escherichia coli K-12

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chan,K.; Fedorov, A.; Almo, S.

2008-01-01

Enzymes that share the ({beta}/{alpha})8-barrel fold catalyze a diverse range of reactions. Many utilize phosphorylated substrates and share a conserved C-terminal ({beta}/a)2-quarter barrel subdomain that provides a binding motif for the dianionic phosphate group. We recently reported functional and structural studies of d-ribulose 5-phosphate 3-epimerase (RPE) from Streptococcus pyogenes that catalyzes the equilibration of the pentulose 5-phosphates d-ribulose 5-phosphate and d-xylulose 5-phosphate in the pentose phosphate pathway [J. Akana, A. A. Fedorov, E. Fedorov, W. R. P. Novack, P. C. Babbitt, S. C. Almo, and J. A. Gerlt (2006) Biochemistry 45, 2493-2503]. We now report functional and structural studies ofmore » d-allulose 6-phosphate 3-epimerase (ALSE) from Escherichia coli K-12 that catalyzes the equilibration of the hexulose 6-phosphates d-allulose 6-phosphate and d-fructose 6-phosphate in a catabolic pathway for d-allose. ALSE and RPE prefer their physiological substrates but are promiscuous for each other's substrate. The active sites (RPE complexed with d-xylitol 5-phosphate and ALSE complexed with d-glucitol 6-phosphate) are superimposable (as expected from their 39% sequence identity), with the exception of the phosphate binding motif. The loop following the eighth {beta}-strand in ALSE is one residue longer than the homologous loop in RPE, so the binding site for the hexulose 6-phosphate substrate/product in ALSE is elongated relative to that for the pentulose 5-phosphate substrate/product in RPE. We constructed three single-residue deletion mutants of the loop in ALSE, ?T196, ?S197 and ?G198, to investigate the structural bases for the differing substrate specificities; for each, the promiscuity is altered so that d-ribulose 5-phosphate is the preferred substrate. The changes in kcat/Km are dominated by changes in kcat, suggesting that substrate discrimination results from differential transition state stabilization. In both ALSE and RPE, the phosphate group hydrogen bonds not only with the conserved motif but also with an active site loop following the sixth {beta}-strand, providing a potential structural mechanism for coupling substrate binding with catalysis.« less

Atypical Genetic Locus Associated with Constitutive Production of Enterocin B by Enterococcus faecium BFE 900

PubMed Central

Franz, Charles M. A. P.; Worobo, Randy W.; Quadri, Luis E. N.; Schillinger, Ulrich; Holzapfel, Wilhelm H.; Vederas, John C.; Stiles, Michael E.

1999-01-01

A purified bacteriocin produced by Enterococcus faecium BFE 900 isolated from black olives was shown by Edman degradation and mass spectrometric analyses to be identical to enterocin B produced by E. faecium T136 from meat (P. Casaus, T. Nilsen, L. M. Cintas, I. F. Nes, P. E. Hernández, and H. Holo, Microbiology 143:2287–2294, 1997). The structural gene was located on a 2.2-kb HindIII fragment and a 12.0-kb EcoRI chromosomal fragment. The genetic characteristics and production of EntB by E. faecium BFE 900 differed from that described so far by the presence of a conserved sequence like a regulatory box upstream of the EntB gene, and its production was constitutive and not regulated. The 2.2-kb chromosomal fragment contained the hitherto undetected immunity gene for EntB in an atypical orientation that is the reverse of that of the structural gene. Typical transport and other genes associated with bacteriocin production were not detected on the 12.0-kb chromosomal fragment containing the EntB structural gene. This makes the EntB genetic system different from most other bacteriocin systems, where transport and possible regulatory genes are clustered. EntB was subcloned and expressed by the dedicated secretion machinery of Carnobacterium piscicola LV17A. The structural gene was amplified by PCR, fused to the divergicin A signal peptide, and expressed by the general secretory pathway in Enterococcus faecalis ATCC 19433. PMID:10224016

Anatomy and histology of the scrotal ligament in adults: inconsistency and variability of the gubernaculum testis.

PubMed

Cavalie, G; Bellier, Alexandre; Marnas, G; Boisson, B; Robert, Y; Rabattu, P Y; Chaffanjon, P

2018-04-01

The anatomy of gubernaculum testis (GT) is often discussed; however, the postnatal anatomy of the GT or scrotal ligament (SL) is rarely described. Hence, we performed an anatomical and histological study to analyze histologically the structures between testis and scrotum. We performed anatomical dissections on 25 human fresh cadavers' testes. Each testis was removed with its envelopes and macroscopically analyzed. Then samples were included for histological study. Finally, they were analyzed under microscope, looking for attachments between testis, epididymis and scrotal envelopes. The absence of proximal and distal attachment was found in 56.0% of cases. Looking at the proximal attachment of the SL, the main one found is the epididymal attachment (28.0%), whereas no cases of testis attachment was found. Distally, there are more variations with scrotal attachment (12%) and cremaster attachment (12.0%). We found a significant prevalence of multiple adherences in 16.0% of cases too. Finally, in 15 cases (57.7%) an attachment is present between testis and epididymis, as it is commonly described. In the majority of cases there is no attachment of the lower pole of the testis and epididymis and these structures remain free. So it seems that the SL disappears with aging. Moreover, there is not only one kind of ligamentous attachment, but a high variability of attachments at the lower pole of the testiculo-epididymal structure. When it exists, this structure is never a real ligament and it seems more appropriate to use the term "attachments".

Effect of cationic substitution on the double-well hydrogen-bond potential in [K1-x(NH4)x]3H(SO4)2 proton conductors: a single-crystal neutron diffraction study.

PubMed

Choudhury, R R; Chitra, R; Selezneva, E V; Makarova, I P

2017-10-01

The structure of the mixed crystal [K 1-x (NH 4 ) x ] 3 H(SO 4 ) 2 as obtained from single-crystal neutron diffraction is compared with the previously reported room-temperature neutron structure of crystalline K 3 H(SO 4 ) 2 . The two structures are very similar, as indicated by the high value of their isostructurality index (94.8%). It was found that the replacement of even a small amount (3%) of K + with NH 4 + has a significant influence on the short strong hydrogen bond connecting the two SO 4 2- ions. Earlier optical measurements had revealed that the kinetics of the superionic transition in the solid solution [K 1-x (NH 4 ) x ] 3 H(SO 4 ) 2 are much faster than in K 3 H(SO 4 ) 2 ; this reported difference in the kinetics of the superionic phase transition in this class of crystal is explained on the basis of the difference in strength of the hydrogen-bond interactions in the two structures.

Effectiveness and tolerability of oral administration of low-dose salmon oil to HIV patients with HAART-associated dyslipidemia.

PubMed

Baril, Jean-Guy; Kovacs, Colin M; Trottier, Sylvie; Roederer, Ghislaine; Martel, Alain Y; Ackad, Nabil; Koulis, Theodoro; Sampalis, John S

2007-01-01

To assess the effectiveness of low-dose salmon oil for the treatment of highly active antiretroviral therapy (HAART)-induced dyslipidemia in HIV-infected patients. Randomized, open-label, parallel and crossover, multicenter study. Patients received 1 g salmon oil tid for 24 weeks (SO-24) or no additional treatment for 12 weeks and salmon oil for weeks 12 to 24 (CT-SO). The primary outcome measure was the change in triglyceride (TG) levels. Fifty-eight patients completed the study (26 in SO-24; 32 in CT-SO). After 12 weeks, the SO-24 group experienced a mean TG reduction of 1.1 mmol/L, compared to an increase of 0.3 mmol/L for the CT-SO group (p = .040). When CT-SO patients were crossed over to salmon oil treatment, mean TG decreased by 0.7 mmol/L (p = .052). Concomitant use of fibrates, statins, or both were reported by 16 (27.6%), 10 (17.2%), and 8 (13.8%), respectively. Multivariate analysis showed that salmon oil produced a significant decrease in TG levels independent of other lipid-lowering medications (p = .022). There were 26 predominately mild treatment-emergent (antiretroviral or salmon oil) nonserious adverse events reported by 22 (33.3%) patients. Low-dose salmon oil (3 g/day) is effective and well-tolerated in reducing TG levels in HIV-infected patients receiving HAART.

Holographic Weapons Sight as Crew Optical Alignment Sight

NASA Technical Reports Server (NTRS)

Merancy, Nujoud; Dehmlow, Brian; Brazzel, Jack P.

2011-01-01

Crew Optical Alignment Sights (COAS) are used by spacecraft pilots to provide a visual reference to a target spacecraft for lateral relative position during rendezvous and docking operations. NASA s Orion vehicle, which is currently under development, has not included a COAS in favor of automated sensors, but the crew office has requested such a device be added for situational awareness and contingency support. The current Space Shuttle COAS was adopted from Apollo heritage, weighs several pounds, and is no longer available for procurement which would make re-use difficult. In response, a study was conducted to examine the possibility of converting a commercially available weapons sight to a COAS for the Orion spacecraft. The device used in this study was the XPS series Holographic Weapon Sight (HWS) procured from L-3 EOTech. This device was selected because the targeting reticule can subtend several degrees, and display a graphic pattern tailored to rendezvous and docking operations. Evaluations of the COAS were performed in both the Orion low-fidelity mockup and rendezvous simulations in the Reconfigurable Operational Cockpit (ROC) by crewmembers, rendezvous engineering experts, and flight controllers at Johnson Space Center. These evaluations determined that this unit s size and mounting options can support proper operation and that the reticule visual qualities are as good as or better than the current Space Shuttle COAS. The results positively indicate that the device could be used as a functional COAS and supports a low-cost technology conversion solution.

Molecular structure, magnetic properties, cyclic voltammetry of the low-spin iron(III) Bis(4-ethylaniline) complex with the para-chloro substituted meso-tetraphenylporphyrin

NASA Astrophysics Data System (ADS)

Dhifaoui, Selma; Mchiri, Chadlia; Quatremare, Pierre; Marvaud, Valérie; Bujacz, Anna; Nasri, Habib

2018-02-01

In this study, the preparation of a new iron(III) hexacoordinated metalloporphyrin namely the bis(4-ethylaniline){meso-tetra(para-chlorophenyl)porphyrinato}iron(III) triflate hemi-4-ethylaniline monohydrate with the formula [FeIII(TClPP)(PhEtNH2)2]SO3CF3•1/2PhEtNH2•H2O (I) was reported. This is the first example of an iron(III) metalloporphyrin bis(primary amine) with an aryl group adjacent to the amino group. This species was characterized by elemental, spectroscopic analysis including UV-visible and IR data, cyclic voltammetry, SQUID measurements and X-ray molecular structure. The mean equatorial distance between the iron(III) and the nitrogens of the porphyrin is appropriate for a low-spin (S = 1/2) iron(III) porphyrin complex. The magnetic data confirm the low-spin state of our ferric derivative while the cyclic voltammetry indicates a shift of the half potential E1/2[Fe(III)/Fe(II)] of complex (I) toward more negative value. In the crystal of (I), the [FeIII(TClPP)(PhEtNH2)2]+ ions, the triflate counterions and the water molecules are involved in a number of O__H⋯O, N__H⋯O, C-H⋯O and C__H⋯π intermolecular interactions forming a three-dimension network.

Structure and thermoelectric properties of Al-doped ZnO films prepared by thermal oxidization under high magnetic field

NASA Astrophysics Data System (ADS)

Liu, Shiying; Peng, Sunjuan; Ma, Jun; Li, Guojian; Qin, Xuesi; Li, Mengmeng; Wang, Qiang

2017-04-01

This paper studies the effects of high magnetic field (HMF) on the structure, optical and thermoelectric properties of the doped ZnO thin films. The results show that both Al dopant and application of HMF can affect the crystal structure, surface morphology, elemental distribution and so on. The particles of the thin films become small and regular by doping Al. The ZnO films oxidized from the Au/Zn bilayer have needle structure. The ZnO films oxidized from the Au/Zn-Al bilayer transform to spherical from hexagonal due to the application of HMF. The transmittance decreases with doping Al because of the opaque of Al element and decreases with the application of HMF due to the dense structure obtained under HMF. Electrical resistivity (ρ) of the ZnO films without Al decreases with increasing measurement temperature (T) and is about 1.5 × 10-3 Ω·m at 210 °C. However, the ρ of the Al-doped ZnO films is less than 10-5 Ω·m. The Seebeck coefficient (S) of the films oxidized from the Au/Zn-Al films reduces with increasing T. The S values oxidized under 0 T and 12 T conditions are 2.439 μV/K and -3.415 μV/K at 210 °C, respectively. Power factor reaches the maximum value (3.198 × 10-4 W/m·K2) at 210 °C for the film oxidized under 12 T condition. These results indicate that the Al dopant and the application of HMF can be used to control structure and thermoelectric properties of doped ZnO films.

Synthesis and Characterization of Tetrakis-aqua-bis-isonicotin-amide(itmd)nickel(II) Sulfate

NASA Astrophysics Data System (ADS)

Rahardjo, S. B.; Hastuti, S.; Amanati, N.; Syaima, H.

2018-03-01

The complex of Tetrakis-aqua-bis-(isonicotinamide)nickel(II) sulfate has been synthesized in 1:2 mole ratio of metal to ligands in methanol. The formula of the complex predicted from analysis nickel content in the complex by Atomic Absorption Spectroscopy (AAS) was Ni(itmd)2SO4(H2O)4. The conductivity of the complex in methanol was measured by conductivity meter correspond to 1:1 electrolyte. Thermal analysis of the complex was determined by Differential Thermal Analyzer (DTA) indicating that the complex contains four H2O molecules as ligands. The magnetic susceptibility measurement showed that the complex was paramagnetic with μeff = 3.02 BM. The electronic spectra of the complex appear due to two transition peak on λ = 398 nm and 664 nm. The Infrared spectra showed a shift of NH2 stretching vibration of Ni(itmd)2SO4(H2O)4. These facts indicated that these functional groups were coordinated to the center ion of the complexes. The proposed structure of the complex was octahedral therefore the possibility formula of this complex was [Ni(itmd)2(H2O)4]SO4.

(C6N2H16)[Co(H2O)6](SO4)2.2H2O: A new hybrid material based on sulfate templated by diprotonated trans-1,4-diaminocyclohexane

NASA Astrophysics Data System (ADS)

Hamdi, N.; Ngopoh, F. A. I.; da Silva, I.; El Bali, B.; Lachkar, M.

2018-03-01

Employing trans-1,4-diaminocyclohexane (DACH) as template, the new hybrid sulphate (C6N2H16)[Co(H2O)6](SO4)2.2H2O was prepared in solution. Single-crystal X-ray diffraction analysis shows that it crystallizes in the monoclinic system (S.G.: P 21/n), with the following unit-cell parameters (Å,°): a = 6.2897(2), b = 12.3716(6), c = 13.1996(4), β = 98.091(3) V = 1016.89(7) Å3, Z = 4. Its 3D crystal structure is made upon isolated [Co(H2O)6] octahedra, regular [SO4] tetrahedra, protonated DACH and free H2O molecules, which interact through N-H···O and O-H···O hydrogen bonds. The Fourier transform infrared result exhibits bands corresponding to the vibrations of DACH, sulfate group and water molecules. The thermal decomposition of the phase consists mainly in the loss of the organic moiety and one sulfate group, leading thus to the formation of anhydrous cobalt sulfate.

Ammonium 4-meth­oxy­benzene­sulfonate

PubMed Central

Suarez, Sebastián; Doctorovich, Fabio; Baggio, Ricardo

2012-01-01

The mol­ecular structure of the title compound, NH4 +·C7H7O4S−, is featureless [the methoxy C atom deviating 0.173 (6) Å from the phenyl mean plane] with inter­atomic distances and angles in the expected ranges. The main feature of inter­est is the packing mode. Hydro­philic (SO3 and NH4) and hydro­phobic (PhOCH3) parts in the structure segregate, the former inter­acting through a dense hydrogen-bonding scheme, leading to a well connected two-dimensional structure parallel to (100) and the latter hydro­phobic groups acting as spacers for an inter­planar separation of c/2 = 10.205 (2) Å. In spite of being aligned along [110], the benzene rings stack in a far from parallel fashion [viz. consecutive ring centers determine a broken line with a 164.72 (12)° zigzag angle], thus preventing any possible π–π inter­action. PMID:22798885

Nucleon correlations and the structure of Zn 41 30 71

DOE PAGES

Bottoni, Simone; Zhu, S.; Janssens, R. V. F.; ...

2017-11-06

Here, the structure of 71Zn was investigated by one-neutron transfer and heavy-ion induced complex (deep-inelastic) reactions using the GRETINA-CHICO2 and the Gammasphere setups, respectively. The observed inversion between the 9/2 + and 1/2 – states is explained in terms of the role of neutron pairing correlations. Non-collective sequences of levels were delineated above the 9/2 + isomeric state. These are interpreted as being associated with a modest oblate deformation in the framework of Monte-Carlo shell-model calculations carried out with the A3DA-m Hamiltonian in the pfg 9/2d 5/2 valence space. Similarities with the structure of 68 28Ni 40 were observed andmore » the shape-coexistence mechanism in the N = 40 region of neutron-rich nuclei is discussed in terms of the so-called Type-II shell evolution, with an emphasis on proton–neutron correlations between valence nucleons, especially those involving the shape-driving g 9/2 neutron orbital.« less

Nucleon correlations and the structure of 41 30 71Zn

NASA Astrophysics Data System (ADS)

Bottoni, S.; Zhu, S.; Janssens, R. V. F.; Carpenter, M. P.; Tsunoda, Y.; Otsuka, T.; Macchiavelli, A. O.; Cline, D.; Wu, C. Y.; Ayangeakaa, A. D.; Bucher, B.; Buckner, M. Q.; Campbell, C. M.; Chiara, C. J.; Crawford, H. L.; Cromaz, M.; David, H. M.; Fallon, P.; Gade, A.; Greene, J. P.; Harker, J.; Hayes, A. B.; Hoffman, C. R.; Kay, B. P.; Korichi, A.; Lauritsen, T.; Sethi, J.; Seweryniak, D.; Walters, W. B.; Weisshaar, D.; Wiens, A.

2017-12-01

The structure of 71Zn was investigated by one-neutron transfer and heavy-ion induced complex (deep-inelastic) reactions using the GRETINA-CHICO2 and the Gammasphere setups, respectively. The observed inversion between the 9/2+ and 1/2- states is explained in terms of the role of neutron pairing correlations. Non-collective sequences of levels were delineated above the 9/2+ isomeric state. These are interpreted as being associated with a modest oblate deformation in the framework of Monte-Carlo shell-model calculations carried out with the A3DA-m Hamiltonian in the pfg9/2d5/2 valence space. Similarities with the structure of 40,28,68Ni were observed and the shape-coexistence mechanism in the N = 40 region of neutron-rich nuclei is discussed in terms of the so-called Type-II shell evolution, with an emphasis on proton-neutron correlations between valence nucleons, especially those involving the shape-driving g9/2 neutron orbital.

Two spin-canting textures in the antiferromagnetic phase AF1 of MnWO4 based on the new polar atomistic model in P2

NASA Astrophysics Data System (ADS)

Park, S.-H.; Liu, B.-Q.; Behal, D.; Pedersen, B.; Schneidewind, A.

2018-04-01

The low temperature antiferromagnetic (AF) phase of MnWO4 (the so-called AF1 phase) exhibits different spin-canting configurations at two Mn2+ sublattices of the (3  +  1)-dimensional magnetic structure. The suggested superspace group {{\\boldsymbol P}}2.1^\\prime(α, 1/2, γ)0s is a significant consequence of the polar space group {{\\boldsymbol P}} 2 true for the nuclear structure of MnWO4. Density functional theory calculations showed that its ground state prefers this two spin-canting system. The structural difference between two independent atomic sites for Mn (Mn a , Mn b ) is too small to allow microscopically detectable electric polarisation. However, this hidden intrinsic polar character allows AF1 two commensurately modulated spin-canting textures. This is considered as the prerequisite onset of the improper ferroelectricity enhanced by the helical spin order in the multiferroic phase AF2 of MnWO4.

The active gene that encodes human High Mobility Group 1 protein (HMG1) contains introns and maps to chromosome 13

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ferrari, S.; Finelli, P.; Rocchi, M.

The human genome contains a large number of sequences related to the cDNA for High Mobility Group 1 protein (HMG1), which so far has hampered the cloning and mapping of the active HMG1 gene. We show that the human HMG1 gene contains introns, while the HMG1-related sequences do not and most likely are retrotransposed pseudogenes. We identified eight YACs from the ICI and CEPH libraries that contain the human HMG1 gene. The HMG1 gene is similar in structure to the previously characterized murine homologue and maps to human chromosome 13 and q12, as determined by in situ hybridization. The mousemore » Hmg1 gene maps to the telomeric region of murine Chromosome 5, which is syntenic to the human 13q12 band. 18 refs., 3 figs.« less

Nuclear Threshold States: Yesterday, Today, Tomorrow

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ogloblin, A. A.; Danilov, A. N.; Demyanova, A. S.

2010-04-30

50 years ago exotic nuclear states with abnormally large radii located close to the thresholds of emission of nucleons or clusters were predicted. Recently a hypothesis of possible existence of alpha-particle Bose condensation was proposed. The 0{sup +}{sub 2}(7.65 MeV) state of {sup 12}C(so-called Hoyle state) is considered to be the prototype of such condensed state and have a dilute structure. We propose two methods for searching the alpha-condensate signatures in the Hoyle state and some other ones near the alpha-thresholds by using inelastic diffractive and rainbow scattering. Inelastic scattering of {sup 2}H, {sup 3}He, {sup 4}He, {sup 6}Li, andmore » {sup 12}C on {sup 12}C was studied and the enhancement of the {sup 12}C radius in the Hoyle state relatively the ground state radius by a factor of 1.2 was demonstrated. Another signature of the condensate structure, 70% probability of all three alpha-particles to be in the s-state, was observed for the Hoyle state by studying the {sup 8}Be transfer reaction. The analogs of the Hoyle state with enhanced radii were identified in {sup 11}B and {sup 13}C. The proposed methods of measuring the nuclear radii allowed observation of neutron halos in the excited states of {sup 9}Be and {sup 13}C. The conception of abnormal dimensions of the threshold states finds its confirmation in many nuclear phenomena both well-known and new ones. One of the perspective domains of its manifestation are the nuclei heavier than {sup 100}Sn with N = Z, which are able to emit several alpha particles.« less

Structure refinement of the δ1p phase in the Fe-Zn system by single-crystal X-ray diffraction combined with scanning transmission electron microscopy.

PubMed

Okamoto, Norihiko L; Tanaka, Katsushi; Yasuhara, Akira; Inui, Haruyuki

2014-04-01

The structure of the δ1p phase in the iron-zinc system has been refined by single-crystal synchrotron X-ray diffraction combined with scanning transmission electron microscopy. The large hexagonal unit cell of the δ1p phase with the space group of P63/mmc comprises more or less regular (normal) Zn12 icosahedra, disordered Zn12 icosahedra, Zn16 icosioctahedra and dangling Zn atoms that do not constitute any polyhedra. The unit cell contains 52 Fe and 504 Zn atoms so that the compound is expressed with the chemical formula of Fe13Zn126. All Fe atoms exclusively occupy the centre of normal and disordered icosahedra. Iron-centred normal icosahedra are linked to one another by face- and vertex-sharing forming two types of basal slabs, which are bridged with each other by face-sharing with icosioctahedra, whereas disordered icosahedra with positional disorder at their vertex sites are isolated from other polyhedra. The bonding features in the δ1p phase are discussed in comparison with those in the Γ and ζ phases in the iron-zinc system.

Synthesis and spectroscopic studies of binuclear metal complexes of a tetradentate N2O2 Schiff base ligand derived from 4,6-diacetylresorcinol and benzylamine.

PubMed

Shebl, Magdy

2008-09-01

A tetradentate N2O2 donor Schiff base ligand, H2L, was synthesized by the condensation of 4,6-diacetylresorcinol with benzylamine. The structure of the ligand was elucidated by elemental analyses, IR, 1H NMR, electronic and mass spectra. Reaction of the Schiff base ligand with nickel(II), cobalt(II), iron(III), cerium(III), vanadyl(IV) and uranyl(VI) ions in 1:2 molar ratio afforded binuclear metal complexes. Also, reaction of the ligand with several copper(II) salts, including Cl-, NO3-, AcO-, ClO4- and SO42- afforded different metal complexes that reflect the non-coordinating or weakly coordinating power of the ClO(4)(-) anion as compared to the strongly coordinating power of SO42- and Cl- anions. Characterization and structure elucidation of the prepared complexes were achieved by elemental and thermal analyses, IR, 1H NMR, electronic, mass and ESR spectra as well as magnetic susceptibility measurements. The metal complexes exhibited different geometrical arrangements such as square planar, octahedral, square pyramidal and pentagonal bipyramidal arrangements. The variety in the geometrical arrangements depends on the nature of both the anion and the metal ion.

Why is the antipodal effect in closo-1-SB9H9 so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods.

PubMed

Hnyk, Drahomír; Wann, Derek A; Holub, Josef; Samdal, Svein; Rankin, David W H

2011-06-07

The molecular structure of 1-thia-closo-decaborane(9), 1-SB(9)H(9), has been determined by the concerted use of gas electron diffraction and quantum-chemical calculations. Assuming C(4v) symmetry, the cage structure was distorted from a symmetrically bicapped square antiprism (D(4d) symmetry) mainly through substantial expansion of the tetragonal belt of boron atoms adjacent to sulfur. The S-B and (B-B)(mean) distances are well determined with r(h1) = 193.86(14) and 182.14(8) pm, respectively. Geometrical parameters calculated using the MP2(full)/6-311++G** method and at levels reported earlier [MP2(full)/6-311G**, B3LYP/6-311G** and B3LYP/cc-pVQZ], as well as calculated vibrational amplitudes and (11)B NMR chemical shifts, are in good agreement with the experimental findings. In particular, the so-called antipodal chemical shift of apical B(10) (71.8 ppm) is reproduced well by the GIAO-MP2 calculations and its large magnitude is schematically accounted for, as is the analogous antipodal chemical shift of B(12) in the twelve-vertex closo-1-SB(11)H(11).

Reversible capture of SO2 through functionalized ionic liquids.

PubMed

Yang, Dezhong; Hou, Minqiang; Ning, Hui; Ma, Jun; Kang, Xinchen; Zhang, Jianling; Han, Buxing

2013-07-01

Emission of SO2 in flue gas from the combustion of fossil fuels leads to severe environmental problems. Exploration of green and efficient methods to capture SO2 is an interesting topic, especially at lower SO2 partial pressures. In this work, ionic liquids (ILs) 1-(2-diethylaminoethyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Et2 NEMim][Tf2 N]) and 1-(2-diethylaminoethyl)-3-methylimidazolium tetrazolate ([Et2 NEMim][Tetz]) were synthesized. The performances of the two ILs to capture SO2 were studied under different conditions. It was demonstrated that the ILs were very efficient for SO2 absorption. The [Et2 NEMim][Tetz] IL designed in this work could absorb 0.47 g(SO2)g(IL)(-1) at 0.0101 MPa SO2 partial pressure, which is the highest capacity reported to date under the same conditions. The main reason for the large capacity was that both the cation and the anion could capture SO2 chemically. In addition, the IL could easily be regenerated, and the very high absorption capacity and rapid absorption/desorption rates were not changed over five repeated cycles. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Glycosylphosphatidylinositol membrane anchors in Saccharomyces cerevisiae: absence of ceramides from complete precursor glycolipids.

PubMed Central

Sipos, G; Puoti, A; Conzelmann, A

1994-01-01

Glycosylphosphatidylinositol (GPI) anchoring of membrane proteins occurs through two distinct steps, namely the assembly of a precursor glycolipid and its subsequent transfer onto newly synthesized proteins. To analyze the structure of the yeast precursor glycolipid we made use of the pmi40 mutant that incorporates very high amounts of [3H]mannose. Two very polar [3H]mannose-labeled glycolipids named CP1 and CP2 qualified as GPI precursor lipids since their carbohydrate head group, Man alpha 1,2(X-->PO4-->6)Man alpha 1,2Man alpha 1,6Man alpha-GlcN-inositol (with X most likely being ethanolamine) comprises the core structure which is common to all GPI anchors described so far. CP1 predominates in cells grown at 24 degrees C whereas CP2 is induced by stress conditions. The apparent structural identity of the head groups suggests that CP1 and CP2 contain different lipid moieties. The lipid moieties of both CP1 and CP2 can be removed by mild alkaline hydrolysis although the protein-bound GPI anchors made by the pmi40 cells under identical labeling conditions contain mild base resistant ceramides. These findings imply that the ceramide moiety found on the majority of yeast GPI anchored proteins is added through a lipid remodeling step that occurs after the addition of the GPI precursor glycolipids to proteins. Images PMID:8026463

Why don't we find more polymorphs?

PubMed

Price, Sarah L

2013-08-01

Crystal structure prediction (CSP) studies are not limited to being a search for the most thermodynamically stable crystal structure, but play a valuable role in understanding polymorphism, as shown by interdisciplinary studies where the crystal energy landscape has been explored experimentally and computationally. CSP usually produces more thermodynamically plausible crystal structures than known polymorphs. This article illustrates some reasons why: because (i) of approximations in the calculations, particularly the neglect of thermal effects (see §1.1); (ii) of the molecular rearrangement during nucleation and growth (see §1.2); (iii) the solid-state structures observed show dynamic or static disorder, stacking faults, other defects or are not crystalline and so represent more than one calculated structure (see §1.3); (iv) the structures are metastable relative to other molecular compositions (see §1.4); (v) the right crystallization experiment has not yet been performed (see §1.5) or (vi) cannot be performed (see §1.6) and the possibility (vii) that the polymorphs are not detected or structurally characterized (see §1.7). Thus, we can only aspire to a general predictive theory for polymorphism, as this appears to require a quantitative understanding of the kinetic factors involved in all possible multi-component crystallizations. For a specific molecule, analysis of the crystal energy landscape shows the potential complexity of its crystallization behaviour.

Biogenic manganese oxide nanoparticle formation by a multimeric multicopper oxidase Mnx.

PubMed

Romano, Christine A; Zhou, Mowei; Song, Yang; Wysocki, Vicki H; Dohnalkova, Alice C; Kovarik, Libor; Paša-Tolić, Ljiljana; Tebo, Bradley M

2017-09-29

Bacteria that produce Mn oxides are extraordinarily skilled engineers of nanomaterials that contribute significantly to global biogeochemical cycles. Their enzyme-based reaction mechanisms may be genetically tailored for environmental remediation applications or bioenergy production. However, significant challenges exist for structural characterization of the enzymes responsible for biomineralization. The active Mn oxidase in Bacillus sp. PL-12, Mnx, is a complex composed of a multicopper oxidase (MCO), MnxG, and two accessory proteins, MnxE and MnxF. MnxG shares sequence similarity with other, structurally characterized MCOs. MnxE and MnxF have no similarity to any characterized proteins. The ~200 kDa complex has been recalcitrant to crystallization, so its structure is unknown. Here, we show that native mass spectrometry defines the subunit topology and copper binding of Mnx, while high-resolution electron microscopy visualizes the protein and nascent Mn oxide minerals. These data provide critical structural information for understanding Mn biomineralization by such unexplored enzymes.Significant challenges exist for structural characterization of enzymes responsible for biomineralization. Here the authors show that native mass spectrometry and high resolution electron microscopy can define the subunit topology and copper binding of a manganese oxidizing complex, and describe early stage formation of its mineral products.

Electronic structure and soft-X-ray-induced photoreduction studies of iron-based magnetic polyoxometalates of type {(M)M5}12Fe(III)30 (M = Mo(VI), W(VI)).

PubMed

Kuepper, Karsten; Derks, Christine; Taubitz, Christian; Prinz, Manuel; Joly, Loïc; Kappler, Jean-Paul; Postnikov, Andrei; Yang, Wanli; Kuznetsova, Tatyana V; Wiedwald, Ulf; Ziemann, Paul; Neumann, Manfred

2013-06-14

Giant Keplerate-type molecules with a {Mo72Fe30} core show a number of very interesting properties, making them particularly promising for various applications. So far, only limited data on the electronic structure of these molecules from X-ray spectra and electronic structure calculations have been available. Here we present a combined electronic and magnetic structure study of three Keplerate-type nanospheres--two with a {Mo72Fe30} core and one with a {W72Fe30} core by means of X-ray absorption spectroscopy, X-ray magnetic circular dichroism (XMCD), SQUID magnetometry, and complementary theoretical approaches. Furthermore, we present detailed studies of the Fe(3+)-to-Fe(2+) photoreduction process, which is induced under soft X-ray radiation in these molecules. We observe that the photoreduction rate greatly depends on the ligand structure surrounding the Fe ions, with negatively charged ligands leading to a dramatically reduced photoreduction rate. This opens the possibility of tailoring such polyoxometalates by X-ray spectroscopic studies and also for potential applications in the field of X-ray induced photochemistry.

Polyoxotungstates now also with pentagonal units: supramolecular chemistry and tuning of magnetic exchange in {(M)M5}12V30 Keplerates (M = Mo, W).

PubMed

Todea, Ana Maria; Merca, Alice; Bögge, Hartmut; Glaser, Thorsten; Engelhardt, Larry; Prozorov, Ruslan; Luban, Marshall; Müller, Achim

2009-06-21

The deliberate synthesis of the Keplerate [K(20) subset{(W)W(5)O(21)(SO(4))}(12)(VO)(30)(SO(4))(H(2)O)(63)](18-) with 20 pores all closed by K(+) in a supramolecular fashion proves that it is possible to follow new routes in polyoxotungstate chemistry based on pentagonal {(W)W(5)}-type units and to tune magnetic exchange couplings in {(M)M(5)}(12)M'(30) type Keplerates.

Metastable structures and size effects in small group dynamics

PubMed Central

Lauro Grotto, Rosapia; Guazzini, Andrea; Bagnoli, Franco

2014-01-01

In his seminal works on group dynamics Bion defined a specific therapeutic setting allowing psychoanalytic observations on group phenomena. In describing the setting he proposed that the group was where his voice arrived. This physical limit was later made operative by assuming that the natural dimension of a therapeutic group is around 12 people. Bion introduced a theory of the group aspects of the mind in which proto-mental individual states spontaneously evolve into shared psychological states that are characterized by a series of features: (1) they emerge as a consequence of the natural tendency of (both conscious and unconscious) emotions to combine into structured group patterns; (2) they have a certain degree of stability in time; (3) they tend to alternate so that the dissolution of one is rapidly followed by the emergence of another; (4) they can be described in qualitative terms according to the nature of the emotional mix that dominates the state, in structural terms by a kind of typical “leadership” pattern, and in “cognitive” terms by a set of implicit expectations that are helpful in explaining the group behavior (i.e., the group behaves “as if” it was assuming that). Here we adopt a formal approach derived from Socio-physics in order to explore some of the structural and dynamic properties of this small group dynamics. We will described data from an analytic DS model simulating small group interactions of agents endowed with a very simplified emotional and cognitive dynamic in order to assess the following main points: (1) are metastable collective states allowed to emerge in the model and if so, under which conditions in the parameter space? (2) can these states be differentiated in structural terms? (3) to what extent are the emergent dynamic features of the systems dependent of the system size? We will finally discuss possible future applications of the quantitative descriptions of the interaction structure in the small group clinical setting. PMID:25071665

NMR at pressures up to 90 GPa.

PubMed

Meier, Thomas; Khandarkhaeva, Saiana; Petitgirard, Sylvain; Körber, Thomas; Lauerer, Alexander; Rössler, Ernst; Dubrovinsky, Leonid

2018-05-14

The past 15 years have seen an astonishing increase in Nuclear Magnetic Resonance (NMR) sensitivity and accessible pressure range in high-pressure NMR experiments, owing to a series of new developments of NMR spectroscopy applied to the diamond anvil cell (DAC). Recently, with the application of electro-magnetic lenses, so-called Lenz lenses, in toroidal diamond indenter cells, pressures of up to 72 GPa with NMR spin sensitivities of about 10 12  spin/Hz 1/2 has been achieved. Here, we describe the implementation of a refined NMR resonator structure using a pair of double stage Lenz lenses driven by a Helmholtz coil within a standard DAC, allowing to measure sample volumes as small as 100 pl prior to compression. With this set-up, pressures close to 100 GPa could be realised repeatedly, with enhanced spin sensitivities of about 5 × 10 11 spin/Hz 1/2 . The manufacturing and handling of these new NMR-DACs is relatively easy and straightforward, which will allow for further applications in physics, chemistry, or biochemistry. Copyright © 2018 Elsevier Inc. All rights reserved.

Adsorption of dissymmetric cationic gemini surfactants at silica/water interface

NASA Astrophysics Data System (ADS)

Sun, Yuhai; Feng, Yujun; Dong, Hongwei; Chen, Zhi

2007-05-01

Adsorption of a series of cationic gemini surfactants 12-2- m ( m = 8, 12, 16) on the surface of silica was investigated. The critical micelle concentrations, cmcs, of cationic gemini surfactants in the initial solutions and in the supernatants were measured by conductometry and tensiometer. The changes in cmc values indicate that the ion exchanges take place between polar groups of gemini surfactants adsorbed and ions bound on the surface of silica. The adsorption isotherms of cationic gemini surfactants were obtained by a solution depletion method. Based on the driving force, the adsorption includes two steps, one of which is ion exchange, and the other is hydrophobic interaction. In each step, the tendency of surfactant molecules in the solution to form aggregates or to be adsorbed on the silica varies with their structures. The maximum adsorption amount of gemini surfactants on the silica, τmax, decreases as increasing in the length of one alkyl chain, m, from 8, 12 to 16. So the results show that the adsorption behaviors of gemini surfactants are closely related to the dissymmetry of gemini molecules.

Argumentation Quality of Socio-scientific Issue between High School Students and Postgraduate Students about Cancer

NASA Astrophysics Data System (ADS)

Anisa, A.; Widodo, A.; Riandi, R.

2017-09-01

Argumentation is one factor that can help improve critical thinking skills. Arguing means to defend statements with the various data, denials, evidence, and reinforcement that support the statement. The research aimed to capture the quality of argument skills by students in grade 12 high school students and in postgraduate student on social-scientific issues of cancer. Both group subjects are not in the same school or institution, chosen purposively with the subject of 39 high school students of grade 12 in one district of West Java and 13 students of Biology education postgraduate in one of University in West Java - Indonesia. The results of the quality structure of arguments in both subject groups show the same pattern, which is claim - warrant - and ground, with the quality of counterclaim aspects on the postgraduate students look better than grade 12 students. This provides an illustration that the ability in argumentation between students and teachers in the socio-scientific issue of cancer should be evaluate so that the learning process would be more refined in schools.

Hydrogen production by the decomposition of water

DOEpatents

Hollabaugh, Charles M.; Bowman, Melvin G.

1981-01-01

How to produce hydrogen from water was a problem addressed by this invention. The solution employs a combined electrolytical-thermochemical sulfuric acid process. Additionally, high purity sulfuric acid can be produced in the process. Water and SO.sub.2 react in electrolyzer (12) so that hydrogen is produced at the cathode and sulfuric acid is produced at the anode. Then the sulfuric acid is reacted with a particular compound M.sub.r X.sub.s so as to form at least one water insoluble sulfate and at least one water insoluble oxide of molybdenum, tungsten, or boron. Water is removed by filtration; and the sulfate is decomposed in the presence of the oxide in sulfate decomposition zone (21), thus forming SO.sub.3 and reforming M.sub.r X.sub.s. The M.sub.r X.sub.s is recycled to sulfate formation zone (16). If desired, the SO.sub.3 can be decomposed to SO.sub.2 and O.sub.2 ; and the SO.sub.2 can be recycled to electrolyzer (12) to provide a cycle for producing hydrogen.

Sleep Modifications in Acute Transient Global Amnesia

PubMed Central

Della Marca, Giacomo; Mazza, Marianna; Losurdo, Anna; Testani, Elisa; Broccolini, Aldobrando; Frisullo, Giovanni; Marano, Giuseppe; Morosetti, Roberta; Pilato, Fabio; Profice, Paolo; Vollono, Catello; Di Lazzaro, Vincenzo

2013-01-01

Study Objective: Transient global amnesia (TGA) is a temporary memory loss characterized by an abrupt onset of antero-grade and retrograde amnesia, totally reversible. Since sleep plays a major role in memory consolidation, and in the storage of memory-related traces into the brain cortex, the aims of the present study were: (1) to evaluate changes in sleep macro-structure in TGA; (2) to assess modifications in sleep micro-structure in TGA, with particular reference to the arousal EEG and to cyclic alternating pattern (CAP); (3) to compare sleep parameters in TGA patients with a control group of patients with acute ischemic events (“minor stroke” or transient ischemic attack [TIA]) clinically and neuroradiologically “similar” to the TGA. Methods: TGA group: 17 patients, (8 men and 9 women, 60.2 ± 12.5 years). Stroke or TIA (SoT) group: 17 patients hospitalized in the Stroke Unit for recent onset of minor stroke or TIA with hemispheric localization; healthy controls (HC) group: 17 healthy volunteers, matched for age and sex. Patients and controls underwent full-night polysomnography. Results: In the multivariate analysis (conditions TGA, SoT, and HC) a significant effect of the condition was observed for sleep efficiency index, number of awakenings longer 1 min, REM latency, CAP time, and CAP rate. TGA and SoT differed only for CAP time and CAP rate, which were lower in the TGA group. Conclusions: Microstructural modification associated with TGA could be consequent to: (1) hippocampal dysfunction and memory impairment; (2) impairment of arousal-related structures (in particular, cholinergic pathways); (3) emotional distress. Citation: Della Marca G; Mazza M; Losurdo A; Testani E; Broccolini A; Frisullo G; Marano G; Morosetti R; Pilato F; Profice P; Vollono C; Di Lazzaro V. Sleep modifications in acute transient global amnesia. J Clin Sleep Med 2013;9(9):921-927. PMID:23997704

Consequence assessment for Airborne Releases of SO{sub 2} from the Y-12 Pilot Dechlorination Facility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pendergrass, W.R.

The Atmospheric Turbulence and Diffusion Division was requested by the Department of Energy`s Oak Ridge Operations Office to conduct a consequence assessment for potential atmospheric releases of SO{sub 2} from the Y-12 Pilot Dechlorination Facility. The focus of the assessment was to identify ``worst`` case meteorology which posed the highest concentration exposure potential for both on-site as well as off-site populations. A series of plausible SO{sub 2} release scenarios were provided by Y-12 for the consequence assessment. Each scenario was evaluated for predictions of downwind concentration, estimates of a five-minute time weighted average, and estimate of the dimension of themore » puff. The highest hazard potential was associated with Scenario 1, in which a total of eight SO{sub 2} cylinders are released internally to the Pilot Facility and exhausted through the emergency venting system. A companion effort was also conducted to evaluate the potential for impact of releases of SO{sub 2} from the Pilot Facility on the population of Oak Ridge. While specific transport trajectory data is not available for the Pilot Facility, extrapolations based on the Oak Ridge Site Survey and climatological records from the Y-12 meteorological program does not indicate the potential for impact on the city of Oak Ridge. Steering by the local topographical features severely limits the potential impact ares. Due to the lack of specific observational data, both tracer and meteorological, only inferences can be made concerning impact zones. It is recommended tat the Department of Energy Oak Ridge Operations examine the potential for off-site impact and develop the background data to prepare impact zones for releases of hazardous materials from the Y-12 facility.« less

The structure of separated flow regions occurring near the leading edge of airfoils - including transition

NASA Technical Reports Server (NTRS)

1989-01-01

Laser Doppler Velocimeter data, static pressure data, and smoke flow visualization data was obtained and analyzed to correlate with separation bubble data. The Eppler 387 airfoil was focused on at a chord Reynolds number of 100,000 and an angle of attack of 2 deg. Additional data was also obtained from the NACA 663-018 airfoil at a chord Reynolds number of 160,000 and an angle of attack of 12 deg. The structure and behavior of the transition separation bubble was documented along with the redeveloping boundary layer after reattachment over an airfoil at low Reynolds numbers. The understanding of the complex flow phenomena was examined so that analytic methods for predicting their formation and development can be improved. These analytic techniques have applications in the design and performance prediction of airfoils operating in the low Reynolds number flight regime.

Syntheses, crystal structures and properties of novel copper(II) complexes obtained by reactions of copper(II) sulfate pentahydrate with tripodal ligands.

PubMed

Zhao, Wei; Fan, Jian; Song, You; Kawaguchi, Hiroyuki; Okamura, Taka-aki; Sun, Wei-Yin; Ueyama, Norikazu

2005-04-21

Three novel metal-organic frameworks (MOFs), [Cu(1)SO4].H2O (4), [Cu2(2)2(SO4)2].4H2O (5) and [Cu(3)(H2O)]SO4.5.5H2O (6), were obtained by hydrothermal reactions of CuSO4.5H2O with the corresponding ligands, which have different flexibility. The structures of the synthesized complexes were determined by single-crystal X-ray diffraction analyses. Complex 4 has a 2D network structure with two types of metallacycles. Complex 5 also has a 2D network structure in which each independent 2D sheet contains two sub-layers bridged by oxygen atoms of the sulfate anions. Complex 6 has a 2D puckered structure in which the sulfate anions serve as counter anions, which are different from those in complexes 4 (terminators) and 5 (bridges). The different structures of complexes 4, 5 and 6 indicate that the nature of organic ligands affected the structures of the assemblies greatly. The magnetic behavior of complex 5 and anion-exchange properties of complex 6 were investigated.

12 CFR 1402.12 - Identification of records requested.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 12 Banks and Banking 7 2010-01-01 2010-01-01 false Identification of records requested. 1402.12 Section 1402.12 Banks and Banking FARM CREDIT SYSTEM INSURANCE CORPORATION RELEASING INFORMATION... information as to dates, titles, and subject matter, so that such records may be located without undue search...

SoAx: A generic C++ Structure of Arrays for handling particles in HPC codes

NASA Astrophysics Data System (ADS)

Homann, Holger; Laenen, Francois

2018-03-01

The numerical study of physical problems often require integrating the dynamics of a large number of particles evolving according to a given set of equations. Particles are characterized by the information they are carrying such as an identity, a position other. There are generally speaking two different possibilities for handling particles in high performance computing (HPC) codes. The concept of an Array of Structures (AoS) is in the spirit of the object-oriented programming (OOP) paradigm in that the particle information is implemented as a structure. Here, an object (realization of the structure) represents one particle and a set of many particles is stored in an array. In contrast, using the concept of a Structure of Arrays (SoA), a single structure holds several arrays each representing one property (such as the identity) of the whole set of particles. The AoS approach is often implemented in HPC codes due to its handiness and flexibility. For a class of problems, however, it is known that the performance of SoA is much better than that of AoS. We confirm this observation for our particle problem. Using a benchmark we show that on modern Intel Xeon processors the SoA implementation is typically several times faster than the AoS one. On Intel's MIC co-processors the performance gap even attains a factor of ten. The same is true for GPU computing, using both computational and multi-purpose GPUs. Combining performance and handiness, we present the library SoAx that has optimal performance (on CPUs, MICs, and GPUs) while providing the same handiness as AoS. For this, SoAx uses modern C++ design techniques such template meta programming that allows to automatically generate code for user defined heterogeneous data structures.

A vibrational spectroscopic study of hydrated Fe(3+) hydroxyl-sulfates; polymorphic minerals butlerite and parabutlerite.

PubMed

Cejka, Jiří; Sejkora, Jiří; Plášil, Jakub; Bahfenne, Silmarilly; Palmer, Sara J; Frost, Ray L

2011-09-01

Raman and infrared spectra of two polymorphous minerals with the chemical formula Fe3+(SO4)(OH)·2H2O, monoclinic butlerite and orthorhombic parabutlerite, are studied and the spectra assigned. Observed bands are attributed to the (SO4)2- stretching and bending vibrations, hydrogen bonded water molecules, stretching and bending vibrations of hydroxyl ions, water librational modes, Fe-O and Fe-OH stretching vibrations, Fe-OH bending vibrations and lattice vibrations. The O-H⋯O hydrogen bond lengths in the structures of both minerals are calculated from the wavenumbers of the stretching vibrations. One symmetrically distinct (SO4)2- unit in the structure of butlerite and two symmetrically distinct (SO4)2- units in the structure of parabutlerite are inferred from the Raman and infrared spectra. This conclusion agrees with the published crystal structures of both mineral phases. Copyright © 2011 Elsevier B.V. All rights reserved.

Mixed sodium nickel-manganese sulfates: Crystal structure relationships between hydrates and anhydrous salts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marinova, Delyana M.; Zhecheva, Ekaterina N.; Kukeva, Rositsa R.

The present contribution provides new structural and spectroscopic data on the formation of solid solutions between hydrated and dehydrated sulfate salts of sodium-nickel and sodium-manganese in a whole concentration range: Na{sub 2}Ni{sub 1−x}Mn{sub x}(SO{sub 4}){sub 2}·yH{sub 2}O, 0≤ x≤1.0. Using powder XRD, electron paramagnetic resonance spectroscopy (EPR), IR and Raman spectroscopy it has been found that double sodium-nickel and sodium-manganese salts form solid solutions Na{sub 2}Ni{sub 1−x}Mn{sub x}(SO{sub 4}){sub 2}·4H{sub 2}O with a blödite-type of structure within a broad concentration range of 0≤x≤0.49, while the manganese rich compositions Na{sub 2}Ni{sub 1−x}Mn{sub x}(SO{sub 4}){sub 2}·2H{sub 2}O (0.97≤x≤1.0) crystallize in the kröhnkite-typemore » of structure. The Ni-based blödites Na{sub 2}Ni{sub 1−x}Mn{sub x}(SO{sub 4}){sub 2}·4H{sub 2}O dehydrate between 140 and 260 °C into anhydrous salts Na{sub 2}Ni{sub 1−x}Mn{sub x}(SO{sub 4}){sub 2}, 0≤ x≤0.44, with a structure where Ni{sub 1−x}Mn{sub x}O{sub 6} octahedra are bridged into pairs by edge- and corner sharing SO{sub 4}{sup 2−} groups. Both TEM and EPR methods show that the Ni{sup 2+} and Mn{sup 2+} ions are homogenously distributed over three crystallographic positions of the large monoclinic cell. The dehydration of the kröhnkite phase Na{sub 2}Ni{sub 1−x}Mn{sub x}(SO{sub 4}){sub 2}·2H{sub 2}O yields the alluaudite phase Na{sub 2+δ}Mn{sub 2-δ/2}(SO{sub 4}){sub 3}, where the Na-to-Mn ratio decreases and all Ni{sup 2+} dopants are released from the structure. The process of the dehydration is discussed in terms of structural aspects taking into account the distortion degree of the Ni,MnO{sub 6} and SO{sub 4} polyhedra. - Graphical abstract: Thermal dehydration of the blödite phase Na{sub 2}Ni{sub 1−x}Mn{sub x}(SO{sub 4}){sub 2}·4H{sub 2}O (0≤ x≤0.49) yields nickel-manganese sulfates Na{sub 2}Ni{sub 1−x}Mn{sub x}(SO{sub 4}){sub 2} (0≤ x≤0.44) with a large monoclinic cell, while the alluaudite phase Na{sub 2+δ}Mn{sub 2-δ/2}(SO{sub 4}){sub 3} is obtained from the kröhnkite phase Na{sub 2}Ni{sub 1−x}Mn{sub x}(SO{sub 4}){sub 2}·2H{sub 2}O (0.97≤x≤1.0). - Highlights: • Blödite phases accommodate Mn{sup 2+} ions. • Blödite structure is transformed to a super-cell structure. • The kröhnkite phase accommodates only limited amounts of Ni{sup 2+} ions.« less

Words and possible words in early language acquisition.

PubMed

Marchetto, Erika; Bonatti, Luca L

2013-11-01

In order to acquire language, infants must extract its building blocks-words-and master the rules governing their legal combinations from speech. These two problems are not independent, however: words also have internal structure. Thus, infants must extract two kinds of information from the same speech input. They must find the actual words of their language. Furthermore, they must identify its possible words, that is, the sequences of sounds that, being morphologically well formed, could be words. Here, we show that infants' sensitivity to possible words appears to be more primitive and fundamental than their ability to find actual words. We expose 12- and 18-month-old infants to an artificial language containing a conflict between statistically coherent and structurally coherent items. We show that 18-month-olds can extract possible words when the familiarization stream contains marks of segmentation, but cannot do so when the stream is continuous. Yet, they can find actual words from a continuous stream by computing statistical relationships among syllables. By contrast, 12-month-olds can find possible words when familiarized with a segmented stream, but seem unable to extract statistically coherent items from a continuous stream that contains minimal conflicts between statistical and structural information. These results suggest that sensitivity to word structure is in place earlier than the ability to analyze distributional information. The ability to compute nontrivial statistical relationships becomes fully effective relatively late in development, when infants have already acquired a considerable amount of linguistic knowledge. Thus, mechanisms for structure extraction that do not rely on extensive sampling of the input are likely to have a much larger role in language acquisition than general-purpose statistical abilities. Copyright © 2013. Published by Elsevier Inc.

Divergent syntheses of iodinated isobenzofuranones and isochromenones by iodolactonization of 2-alkynylbenzoic acids in ionic liquids.

PubMed

Mancuso, Raffaella; Pomelli, Christian C; Malafronte, Francesco; Maner, Asif; Marino, Nadia; Chiappe, Cinzia; Gabriele, Bartolo

2017-06-07

The regiochemical outcome of the iodolactonization of 2-alkynylbenzoic acids, carried out at 100 °C in ionic liquids (ILs) as unconventional solvents and with molecular iodine as the iodine source, in the absence of external bases, was found to be strongly dependent on the nature of the IL medium. In particular, while the use of N-ethyl-N-methylmorpholinium dicyanamide (Mor 1,2 N(CN) 2 ) promoted the stereoselective formation of (E)-3-(iodomethylene)isobenzofuran-1(3H)-ones, through an anti-5-exo-dig cyclization route, the use of 1-ethyl-3-methylimidazolium ethyl sulfate (EmimEtSO 4 ) tended to favor the 6-endo-dig cyclization mode, with preferential or selective formation of 4-iodo-1H-isochromen-1-ones. In any case, the IL solvent could be easily recycled after extraction of the product from the reaction mixture with diethyl ether. DFT calculations have been carried out to clarify the role of the IL's nature in favoring either the anti-5-exo-dig cyclization route or the 6-endo-dig mode. In the case of iodocyclization of 2-ethynylbenzoic acid, only the 5-exo-dig mode was observed in both EmimEtSO 4 and Mor 1,2 N(CN) 2 solvents. The structures of two representative products have been confirmed by X-ray diffraction analysis.

Di/mono-nuclear iron(I)/(II) complexes as functional models for the 2Fe2S subunit and distal Fe moiety of the active site of [FeFe] hydrogenases: protonations, molecular structures and electrochemical properties.

PubMed

Gao, Shang; Fan, Jiangli; Sun, Shiguo; Song, Fengling; Peng, Xiaojun; Duan, Qian; Jiang, Dayong; Liang, Qingcheng

2012-10-21

Di/mono-nuclear iron(I)/(II) complexes containing conjugated and electron-withdrawing S-to-S linkers, [{(μ-S)(2)(C(4)N(2)H(2))}Fe(2)(CO)(6)] (1), [{(μ-S)(2)(C(4)N(2)H(2))}Fe(2)(CO)(5)(PMe(3))] (1P), and [{(μ-S)(2)(C(4)N(2)H(2))}Fe(CO)(2)(PMe(3))(2)] (2) were prepared as biomimetic models for the 2Fe2S subunit and distal Fe moiety of the active site of [FeFe] hydrogenases. The N atoms in the heterocyclic pyrazines of 1 and 2 were protonated in the presence of proton acid to generate one and two hydrides, [1(NH)](+) CF(3)SO(3)(-), [2(NH)](+) CF(3)SO(3)(-), and [2(NH)(2)](2+) (CF(3)SO(3)(-))(2), respectively. The protonation processes were evidenced by in situ IR and NMR spectroscopy. The molecular structures of the protonated species [1(NH)](+) CF(3)SO(3)(-) and [2(NH)(2)](2+) (CF(3)SO(3)(-))(2) together with their originating complexes and , and the mono-PMe(3) substituted diiron complex were identified by X-ray crystallography. The IR and single-crystal analysis data all suggested that the electron-withdrawing bridge, pyrazine, led to decreased electron density at the Fe centers of the model complexes, which was consistent with the electrochemical studies. The cyclic voltammograms indicated that complex exhibited a low primary reduction potential at -1.17 V vs. Fc-Fc(+) with a 270 mV positive shift compared with that of the benzene-1,2-dithiolate (bdt) bridged analogue [(μ-bdt)Fe(2)(CO)(6)]. Under the weak acid conditions, complexes 1 and 2 could electrochemically catalyze the proton reduction. More interestingly, the mononuclear ferrous complex 2 showed two catalytic peaks during the formation of hydrogen, confirming its potential as a catalyst for hydrogen production.

On the oxidation of the three-dimensional aromatics [B(12)X(12)](2-) (X=F, Cl, Br, I).

PubMed

Boeré, René T; Derendorf, Janis; Jenne, Carsten; Kacprzak, Sylwia; Kessler, Mathias; Riebau, Rainer; Riedel, Sebastian; Roemmele, Tracey L; Rühle, Monika; Scherer, Harald; Vent-Schmidt, Thomas; Warneke, Jonas; Weber, Stefan

2014-04-07

The perhalogenated closo-dodecaborate dianions [B12 X12 ](2-) (X=H, F, Cl, Br, I) are three-dimensional counterparts to the two-dimensional aromatics C6 X6 (X=H, F, Cl, Br, I). Whereas oxidation of the parent compounds [B12 H12 ](2-) and benzene does not lead to isolable radicals, the perhalogenated analogues can be oxidized by chemical or electrochemical methods to give stable radicals. The chemical oxidation of the closo-dodecaborate dianions [B12 X12 ](2-) with the strong oxidizer AsF5 in liquid sulfur dioxide (lSO2 ) yielded the corresponding radical anions [B12 X12 ](⋅-) (X=F, Cl, Br). The presence of radical ions was proven by EPR and UV/Vis spectroscopy and supported by quantum chemical calculations. Use of an excess amount of the oxidizing agent allowed the synthesis of the neutral perhalogenated hypercloso-boranes B12 X12 (X=Cl, Br). These compounds were characterized by single-crystal X-ray diffraction of dark blue B12 Cl12 and [Na(SO2 )6 ][B12 Br12 ]⋅B12 Br12 . Sublimation of the crude reaction products that contained B12 X12 (X=Cl, Br) resulted in pure dark blue B12 Cl12 or decomposition to red B9 Br9 , respectively. The energetics of the oxidation processes in the gas phase were calculated by DFT methods at the PBE0/def2-TZVPP level of theory. They revealed the trend of increasing ionization potentials of the [B12 X12 ](2-) dianions by going from fluorine to bromine as halogen substituent. The oxidation of all [B12 X12 ](2-) dianions was also studied in the gas phase by mass spectrometry in an ion trap. The electrochemical oxidation of the closo-dodecaborate dianions [B12 X12 ](2-) (X=F, Cl, Br, I) by cyclic and Osteryoung square-wave voltammetry in liquid sulfur dioxide or acetonitrile showed very good agreement with quantum chemical calculations in the gas phase. For [B12 X12 ](2-) (X=F, Cl, Br) the first and second oxidation processes are detected. Whereas the first process is quasi-reversible (with oxidation potentials in the range between +1.68 and +2.29 V (lSO2 , versus ferrocene/ferrocenium (Fc(0/+) ))), the second process is irreversible (with oxidation potentials ranging from +2.63 to +2.71 V (lSO2 , versus Fc(0/+) )). [B12 I12 ](2-) showed a complex oxidation behavior in cyclic voltammetry experiments, presumably owing to decomposition of the cluster anion under release of iodide, which also explains the failure to isolate the respective radical by chemical oxidation. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Experimental study on removals of SO2 and NOX using adsorption of activated carbon/microwave desorption.

PubMed

Ma, Shuang-Chen; Yao, Juan-Juan; Gao, Li; Ma, Xiao-Ying; Zhao, Yi

2012-09-01

Experimental studies on desulfurization and denitrification were carried out using activated carbon irradiated by microwave. The influences of the concentrations of nitric oxide (NO) and sulfur dioxide (SO 2 ), the flue gas coexisting compositions, on adsorption properties of activated carbon and efficiencies of desulfurization and denitrification were investigated. The results show that adsorption capacity and removal efficiency of NO decrease with the increasing of SO 2 concentrations in flue gas; adsorption capacity of NO increases slightly first and drops to 12.79 mg/g, and desulfurization efficiency descends with the increasing SO 2 concentrations. Adsorption capacity of SO 2 declines with the increasing of O 2 content in flue gas, but adsorption capacity of NO increases, and removal efficiencies of NO and SO 2 could be larger than 99%. Adsorption capacity of NO declines with the increase of moisture in the flue gas, but adsorption capacity of SO 2 increases and removal efficiencies of NO and SO 2 would be relatively stable. Adsorption capacities of both NO and SO 2 decrease with the increasing of CO 2 content; efficiencies of desulfurization and denitrification augment at the beginning stage, then start to fall when CO 2 content exceeds 12.4%. The mechanisms of this process are also discussed. [Box: see text].

Synthesis and crystal structure of the solid solution Co3(SeO3)3-x(PO3OH)x(H2O) involving crystallographic split positions of Se4+ and P5+.

PubMed

Zimmermann, Iwan; Johnsson, Mats

2013-10-21

Three new cobalt selenite hydroxo-phosphates laying in the solid solution Co3(SeO3)3-x(PO3OH)x(H2O), with x = 0.8, x = 1.0, and x = 1.2 are reported. Single crystals were obtained by hydrothermal synthesis and the crystal structure was determined by single crystal X-ray diffraction. The structure can be described as a 3D framework having selenite and hydroxo-phosphate groups protruding into channels in the crystal structure. Se(4+) and P(5+) share a split position in the structure so that either SeO3 groups having a stereochemically active lone pair or tetrahedrally coordinated PO3OH groups are present. The OH-group is thus only present when the split position is occupied by P(5+). The crystal water is coordinated to a cobalt atom and TG and IR measurements show that the water and hydroxyl groups leave the structure at unusually high temperatures (>450 °C). Magnetic susceptibility measurements show antiferromagnetic coupling below 16 K and a magnetic moment of 4.02(3) μB per Co atom was observed.

18 CFR 367.12 - Payroll distribution.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 18 Conservation of Power and Water Resources 1 2010-04-01 2010-04-01 false Payroll distribution. 367.12 Section 367.12 Conservation of Power and Water Resources FEDERAL ENERGY REGULATORY COMMISSION... Instructions § 367.12 Payroll distribution. Underlying accounting data must be maintained so that the...

A new 5-alkylresorcinol glucoside derivative from Cybianthus magnus.

PubMed

Cabanillas, B; Vásquez-Ocmín, P; Zebiri, I; Rengifo, E; Sauvain, M; Le, H L; Vaisberg, A; Voutquenne-Nazabadioko, L; Haddad, M

2016-01-01

One new 5-alkylresorcinol glucoside (1) was isolated from leaves of Cybianthus magnus, along with 12 known compounds (2-13), isolated from four plants belonging to Myrsinaceae family. Their structures were determined on the basis of spectroscopic analysis and by comparison of their spectral data with those reported in the literature. Among the tested molecules, only compound 2 displayed a strong cytotoxic activity with IC50 values ranging between 22 and 100 μM for all cell lines tested. One new 5-alkylresorcinol glucoside (1) was isolated from leaves of Cybianthus magnus, along with 12 known compounds, isolated from four plants belonging to Myrsinaceae family (2, 3 isolated from C. magnus; 4-7, 10 and 11 isolated from Myrsine latifolia; 4, 8 and 9 isolated from Myrsine sessiflora; 6, 7, 10, 12 and 13 isolated from Myrsine congesta). Their structures were determined on the basis of spectroscopic analysis and by comparison of their spectral data with those reported in the literature. So far, only nine 5-alkylresorcinol glucosides were isolated from leaves of Grevillea robusta. Since resorcinols are known to exhibit strong cytotoxic activity, compounds 1 and 2 were tested against cell lines 3T3, H460, DU145 and MCF-7 for cytotoxicity in vitro and compounds 3-13 were tested for their antileishmanial activity. Compound 2 displayed a strong cytotoxic activity with IC50 values ranging between 22 and 100 μM for all tested cell lines. Compounds 3-13 were not active against Leishmania amazonensis amastigotes.

50 CFR 12.5 - Seizure by other agencies.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 50 Wildlife and Fisheries 1 2010-10-01 2010-10-01 false Seizure by other agencies. 12.5 Section 12... SEIZURE AND FORFEITURE PROCEDURES General Provisions § 12.5 Seizure by other agencies. Any authorized... the laws listed in § 12.2 will, if so requested, deliver such seizure to the appropriate Special Agent...

El Nino as an element of a global-scale wave in the atmosphere-ocean system

NASA Astrophysics Data System (ADS)

Serykh, Ilya; Sonechkin, Dmitry

2016-04-01

The analyses of the real meteorological and oceanographical data, and long runs of the coupled atmosphere-ocean hydro- thermodynamical models identify a spatial-temporal structure of the main mode of the interannual to decadal climatic variations. This mode looks like a global-scale wave that extends from West to East around the Earth, and varies rhythmically. In fact, the establishment of this wave is a generalization and development of the well-known structures of the so-called "teleconnections" in the ocean-atmosphere system. The known regional structures like ENSO, IOD, PDO, IPO, PNA, NAO, AO, ACW and other can be considered as parts of this global-scale wave. Moving eastward around the Earth, this wave triggers El Nino - Southern oscillation events. An index of this wave is proposed as a sum of normalized anomalies of the sea level pressure and the near-surface temperature in 20 locations around the globe. It is proven that the power spectrum of this index is not continuous but discrete in its character. Thus, one can suppose that the dynamics of the global-scale wave is nonchaotic, and so predictable with no limit in principle. The index power spectrum reveals statistically significant peaks at the same periods that are inherent to the power spectra of the traditional ENSO indices. The main peaks are at the sub-harmonics of the well-known Chandler wobble (of the ~1.2 year period) in the Earth's pole motion: 3.6; 4.8; 2.4 years. Some other statistically significant peaks also are seen at the super-harmonics of the Luni-Solar nutation (of the ~18.6 year period), and combinational harmonics of the Schwabe's and Hale's solar activity cycles. Based on the eastward propagation of the global-scale wave, a predictor of ENSO events was suggested. It has high correlation (about 0.7) with Nino indices but leads them on about 12 months. The use of this predictor opens a possibility to overcome the Spring Predictability Barrier in ENSO forecasting.

Investigation into the effect on structure of oxoanion doping in Na{sub 2}M(SO{sub 4}){sub 2}·2H{sub 2}O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Driscoll, L.L.; Kendrick, E.; Sharp Laboratories Europe, Oxford Science Park, Edmund Halley Road, Oxford OX4 4GB

2016-10-15

In this paper an investigation into the effect of transition metal ion and selenate/fluorophosphate doping on the structures of Na{sub 2}M(SO{sub 4}){sub 2}·2H{sub 2}O (M=transition metal) materials is reported. In agreement with previous reports, the monoclinic (Kröhnkite) structure is adopted for M=Mn, Fe, Co, Cu, while for the smallest first row divalent transition metal ion, M=Ni, the triclinic (Fairfieldite structure) is adopted. On selenate doping there is a changeover in structure from monoclinic to triclinic for M=Fe, Co, Cu, with the larger Fe{sup 2+} system requiring the highest level of selenate to complete the changeover. Thus the results suggest thatmore » the relative stability of the two structure types is influenced by the relative size of the transition metal: oxoanion group, with the triclinic structure favoured for small transition metals/large oxoanions. The successful synthesis of fluorophosphate doped samples, Na{sub 2}M(SO{sub 4}){sub 2−x}(PO{sub 3}F){sub x}·2H{sub 2}O was also obtained for M=Fe, Co, Cu, with the results showing a changeover in structure from monoclinic to triclinic for M=Co, Cu for very low levels (x=0.1) of fluorophosphate. In the case of M=Fe, the successful synthesis of fluorophosphates samples was achieved for x≤0.3, although no change in cell symmetry was observed. Rather in this particular case, the X-ray diffraction patterns showed evidence for selective peak broadening, attributed to local disorder as a result of the fluorophosphate group disrupting the H-bonding network. Overall the work highlights how isovalent doping can be exploited to alter the structures of Na{sub 2}M(SO{sub 4}){sub 2}·2H{sub 2}O systems. - Graphical abstract: Partial substitution of sulfate in Na{sub 2}M(SO{sub 4}){sub 2}0.2H{sub 2}O (M=Co, Cu) by selenate or fluorophosphate leads to a structural change from the monoclinic Kröhnkite to the triclinic Fairfieldite structure. - Highlights: • The successful synthesis of Na{sub 2}M(SO{sub 4}){sub 2}·2H{sub 2}O (M=transition metal) phases doped with selenate and fluorophosphate. • A change in structure is observed on selenate doping for M=Fe, Co, Cu. • This change in structure is also observed on fluorophosphate doping for M=Co, Cu. • The work highlights how isovalent doping can be exploited to alter the structures of Na{sub 2}M(SO{sub 4}){sub 2}·2H{sub 2}O systems.« less

Preparation, structure and analysis of the bonding in the molecular entity (OSO)2Li{[AlF(ORF)3]Li[Al(ORF)4]} (RF = C(CF3)3).

PubMed

Cameron, T Stanley; Nikiforov, Grigory B; Passmore, Jack; Rautiainen, J Mikko

2010-03-14

The (SO(2))(2)Li[AlF(OR(F))(3)]Li[Al(OR(F))(4)] (1) (R(F) = C(CF(3))(3)) molecular entity was obtained by thermal decomposition of Li[Al(OR(F))(4)] followed by crystallization from liquid SO(2). 1, containing two SO(2) molecules eta(1)-O coordinated to Li(+), was structurally characterized by single crystal X-ray diffraction and NMR spectroscopy in SO(2)(l). Bonding analyses of 1 (bond valency units, AIM analysis, atomic charges, bond orders) show that 1 can be either considered as a Li(OSO)(2)(+) complex stabilized by the large WCA [AlF(OR(F))(3)](-)Li(+)[Al(OR(F))(4)](-) or as consisting of 2 SO(2), 2 Li(+), [AlF(OR(F))(3)](-), and [Al(OR(F))(4)](-) joined by electrostatic interactions into the discrete molecular entity 1. The bonding between Li(+) and SO(2) molecules is shown to be almost completely attributable to monopole-induced dipole electrostatic interactions. Theoretical gas phase lithium ion affinity of SO(2) is determined to be stronger than its silver(I) ion affinity owing largely to the shorter lithium SO(2) contacts in the calculated structures that increase the electrostatic interaction.

Theoretical evidence of charge transfer interaction between SO₂ and deep eutectic solvents formed by choline chloride and glycerol.

PubMed

Li, Hongping; Chang, Yonghui; Zhu, Wenshuai; Wang, Changwei; Wang, Chao; Yin, Sheng; Zhang, Ming; Li, Huaming

2015-11-21

The nature of the interaction between deep eutectic solvents (DESs), formed by ChCl and glycerol, and SO2 has been systematically investigated using the M06-2X density functional combined with cluster models. Block-localized wave function energy decomposition (BLW-ED) analysis shows that the interaction between SO2 and DESs is dominated by a charge transfer interaction. After this interaction, the SO2 molecule becomes negatively charged, whereas the ChCl-glycerol molecule is positively charged, which is the result of Lewis acid-base interaction. The current result affords a theoretical proof that it is highly useful and efficient to manipulate the Lewis acidity of absorbents for SO2 capture. Moreover, hydrogen bonding as well as electrostatic interactions may also contribute to the stability of the complex. Structure analysis shows that solvent molecules will adjust their geometries to interact with SO2. In addition, the structure of SO2 is barely changed after interaction. The interaction energy between different cluster models and SO2 ranges from -6.8 to -14.4 kcal mol(-1). It is found that the interaction energy is very sensitive to the solvent structure. The moderate interaction between ChCl-glycerol and SO2 is consistent with the concept that highly efficient solvents for SO2 absorption should not only be solvable but also regenerable.

[Significance of endogenous sulfur dioxide in the regulation of cardiovascular system].

PubMed

Jin, Hong Fang; DU, Shu Xu; Zhao, Xia; Zhang, Su Qing; Tian, Yue; Bu, Ding Fang; Tang, Chao Shu; DU, Jun Bao

2007-08-18

Since the 1980's nitric oxide (NO), carbon monoxide (CO) and hydrogen sulfide (H(2)S), the endogenous gas molecules produced from metabolic pathway, have been realized as signal molecules to be involved in the regulation of body homeostasis and to play important roles under physiological and pathophysiological conditions. The researches on these endogenous gas signal molecules opened a new avenue in life science. To explore the new member of gasotransmitter family, other endogenous gas molecules which have been regarded as metabolic waste up to date, and their biological regulatory effects have been paid close attention to in the current fields of life science and medicine. Sulfur dioxide (SO(2)) can be produced endogenously from normal metabolism of sulfur-containing amino acids. L-cysteine is oxidized via cysteine dioxygenase to L-cysteinesulfinate, and the latter can proceed through transamination by glutamate oxaloacetate transaminase (GOT) to beta-sulfinyl pyruvate which decomposes spontaneously to pyruvate and SO(2). In mammals, activated neutrophils by oxidative stress can convert H(2)S to sulfite through a reduced form of nicotinamide-adenine dinucleotide phosphate (NADPH) oxidase-dependent process. The authors detected endogenous production of SO(2) in all cardiovascular tissues, including in heart, aorta, pulmonary artery, mesenteric artery, renal artery, tail artery and the plasma SO(2) content. As the key enzyme producing SO(2), GOT mRNA in cardiovascular system was detected and found to be located enriched in endothelial cells and vascular smooth muscle cells near the endothelial layer. When the normal rats were treated with hydroxamate(HDX), a GOT inhibitor, at a dose of 3.7 mg/kg body weight, the blood pressure (BP) went high markedly, the ratio of wall thickness to lumen radius was increased by 18.34%, and smooth muscle cell proliferation was enhanced. The plasma SO(2) level in the rats injected with 125 micromol/kg body weight SO(2) donor was increased to 721.98+/-30.11 micromol/L at the end of 30 seconds, while the blood pressure was decreased to the lowest point 65.0+/- 4.9 mm Hg at the end of 1 minute. The above results showed that endogenous SO(2) might be involved in the maintenance of blood pressure and normal vascular structure. In spontaneous hypertensive rat (SHR) animal model, exogenous supplement of SO(2) donor decreased the BP, the media cross-sectional area, and pressure of the media and the ratio of wall thickness to lumen radius in the SHR. Moreover, the proliferative index of aortic smooth muscle cells was decreased in the SHR treated with SO(2) donor compared with that in SHR. The above data showed that SO(2) could prevent the aortic structural remodeling by inhibiting the proliferation of aortic smooth muscle cells. The authors observed the direct vasorelaxant effects of SO(2) on the aortic ring pre-treated with norepinephrine (NE). SO(2) donor at a concentration of 25-100 micromol/L relaxed the aortic ring temporarily and slightly, but SO(2) donor at a concentration of 1-12 mmol/L induced relaxation of the ring in a concentration-dependent manner. Administration with nicardipine, an L-type calcium channel blocker other than glibenclamide, an ATP sensitive potassium channel (K(ATP) channel) blocker or removal of vascular endothelium could decrease the SO(2)-induced vasorelaxation. In hypoxic pulmonary hypertension animal model, SO(2) donor decreased the mean pulmonary artery pressure and the systolic pulmonary artery pressure (P<0.01), respectively as compared with hypoxic group, and alleviated obviously the hypoxic pulmonary vascular structural remodeling. The percentage of muscularized arteries of small pulmonary vessels was significantly decreased in hypoxia+SO(2) donor-treated rats compared with that of hypoxic rats (P<0.01), while the percentage of non-muscularized vessels was obviously higher in hypoxia with SO(2) donor-treated rats than that of hypoxic rats (P<0.01). Similarly, SO(2) obviously decreased relative media area and relative media thickness of small muscularized pulmonary arteries in hypoxic rats (P<0.01). The above data showed that SO(2) might play an important role in development of hypoxic pulmonary hypertension. Perfusion with SO(2) donor (10(-6)-10(-3) mol/L) to the isolated rat heart obviously inhibited the left ventricular peak rate of contraction ( + LV dp/ dtmax) , peak rate of relaxation (-LV dp/ dtmax) and difference of left ventricular pressure ( DeltaLVP) in a concentration dependent manner. Nicardipine, an L-type calcium channel blocker, could partly antagonize the inhibitory effect of SO(2) on the heart function. In a word, SO(2) could be endogenously generated in cardiovascular tissues and exert important cardiovascular effects such as vasorelaxant effect and negative inotropic effects. Moreover, SO(2) might play considerable roles in the regulation of systemic circulatory pressure, pulmonary circulatory pressure and vascular structural remodeling in the pathogenesis of hypertension and hypoxic pulmonary hypertension. On the basis of the above findings, we presumed that endogenous SO(2) might be a novel cardiovascular functional regulatory gasotransmitter. More studies on the significance of endogenous SO(2) in cardiovascular system under physiological and pathophysiological conditions need to be investigated.

Crystal structures of NiSO4·9H2O and NiSO4·8H2O: magnetic properties, stability with respect to morenosite (NiSO4·7H2O), the solid-solution series (Mg x Ni1-x )SO4·9H2O

NASA Astrophysics Data System (ADS)

Fortes, A. D.; Knight, K. S.; Gibbs, A. S.; Wood, I. G.

2018-02-01

Since being discovered initially in mixed-cation systems, a method of forming end-member NiSO4·9H2O and NiSO4·8H2O has been found. We have obtained powder diffraction data from protonated analogues (with X-rays) and deuterated analogues (using neutrons) of these compounds over a range of temperatures, allowing us to determine their crystal structures—including all H-atoms—and to characterise the transitions on warming from 220 to 278 K; glass → 9-hydrate → 8-hydrate + ice → 7-hydrate + ice → partial melt (7-hydrate + liquid). NiSO4·8D2O is triclinic, space-group P\\bar {1} , Z = 2, with unit cell parameters at 150 K, a = 6.12463(8) Å, b = 6.8401(1) Å, c = 12.5339(2) Å, α = 92.846(1)°, β = 97.822(1)°, γ = 96.627(1)° and V = 515.58(1) Å3. The structure consists of two symmetry-inequivalent Ni(D2O)6 octahedra on sites of \\bar {1} symmetry. These are directly joined by a water-water H-bond to form chains of octahedra parallel with the c-axis at x = 0. Two interstitial water molecules serve both to bridge the Ni(D2O)6 octahedral chains in the b-c plane and also to connect with the SO4 2- tetrahedral oxyanion. These tetrahedra are linked by the two interstitial water molecules in a reticular motif to form sheets perpendicular to c. NiSO4·9D2O is monoclinic, space-group P21/c, Z = 4, with unit-cell parameters at 150 K, a = 6.69739(6) Å, b = 11.8628(1) Å, c = 14.5667(1) Å, β = 94.9739(8)° and V = 1152.96(1) Å3. The structure is isotypic with the Mg analogue described elsewhere (Fortes et al., Acta Cryst B 73:47‒64, 2017b). It shares the motif of H-bonded octahedral chains with NiSO4·8D2O, although in the enneahydrate these run parallel with the b-axis at x = 0. Three interstitial water molecules bridge the Ni(D2O)6 octahedra to the SO4 2- tetrahedral oxyanion. The tetrahedra sit at x ≈ 0.5 and are linked by two of the three interstitial water molecules in a pentagonal motif to form ribbons parallel with b. A solid-solution series exists between Mg and Ni enneahydrate end-members where we observe preferential partitioning of Ni2+ into the octahedral sites on the 2c Wyckoff positions rather than the 2a sites. The solution is slightly non-ideal, as indicated by the small positive excess volume of mixing. Measurements of the DC magnetisation of quenched NiSO4 solutions reveal anomalies in the molar susceptibility on warming through the region from 221 to 225 K, probably due to devitrification of the (assumed) glassy specimen into a mixture of NiSO4·9H2O + ice Ih. Further temperature-dependent measurements on repeated warming and cooling provide no evidence of magnetic ordering and indicate a weak ferromagnetic coupling between neighbouring Ni2+ ions, likely via super-exchange through the H-bond between neighbouring Ni(H2O)6 octahedra.

Structure of a microbial community in soil after prolonged addition of low levels of simulated acid rain

PubMed

Pennanen; Fritze; Vanhala; Kiikkila; Neuvonen; Baath

1998-06-01

Humus samples were collected 12 growing seasons after the start of a simulated acid rain experiment situated in the subarctic environment. The acid rain was simulated with H2SO4, a combination of H2SO4 and HNO3, and HNO3 at two levels of moderate acidic loads close to the natural anthropogenic pollution levels of southern Scandinavia. The higher levels of acid applications resulted in acidification, as defined by humus chemistry. The concentrations of base cations decreased, while the concentrations of exchangeable H+, Al, and Fe increased. Humus pH decreased from 3.83 to 3.65. Basal respiration decreased with decreasing humus pH, and total microbial biomass, measured by substrate-induced respiration and total amount of phospholipid fatty acids (PLFA), decreased slightly. An altered PLFA pattern indicated a change in the microbial community structure at the higher levels of acid applications. In general, branched fatty acids, typical of gram-positive bacteria, increased in the acid plots. PLFA analysis performed on the bacterial community growing on agar plates also showed that the relative amount of PLFA specific for gram-positive bacteria increased due to the acidification. The changed bacterial community was adapted to the more acidic environment in the acid-treated plots, even though bacterial growth rates, estimated by thymidine and leucine incorporation, decreased with pH. Fungal activity (measured as acetate incorporation into ergosterol) was not affected. This result indicates that bacteria were more affected than fungi by the acidification. The capacity of the bacterial community to utilize 95 different carbon sources was variable and only showed weak correlations to pH. Differences in the toxicities of H2SO4 and HNO3 for the microbial community were not found.

Large Band Gap of alpha-RuCl3 Probed by Photoemission and Inverse Photoemission Spectroscopy

NASA Astrophysics Data System (ADS)

Sinn, Soobin; Kim, Choong Hyun; Sandilands, Luke; Lee, Kyungdong; Won, Choongjae; Oh, Ji Seop; Han, Moonsup; Chang, Young Jun; Hur, Namjung; Sato, Hitoshi; Park, Byeong-Gyu; Kim, Changyoung; Kim, Hyeong-Do; Noh, Tae Won

The Kitaev honeycomb lattice model has attracted great attention because of its possibility to stabilize a quantum spin liquid ground state. Recently, it was proposed that alpha-RuCl3 is its material realization and the first 4 d relativistic Mott insulator from an optical spectrum and LDA + U + SO calculations. Here, we present photoemission and inverse photoemission spectra of alpha-RuCl3. The observed band gap is about 1.8 eV, which suggests that the previously assigned optical gap of 0.3 eV is misinterpreted, and that the strong peak at about 1.2 eV in the optical spectrum may be associated with an actual optical gap. Assuming a strong excitonic effect of 0.6 eV in the optical spectrum, all the structures except for the peak at 0.3 eV are consistent with our electronic spectra. When compared with LDA + U + SO calculations, the value of U should be considerably larger than the previous one, which implies that the spin-orbit coupling is not a necessary ingredient for the insulating mechanism of alpha-RuCl3. We also present angle-resolved photoemission spectra to be compared with LDA + U + SO and LDA +DMFT calculations.

VUV spectroscopy of OH and SO

NASA Astrophysics Data System (ADS)

Heays, Alan; de Oliveira, Nelson; Gans, Bérenger; Ito, Kenji; Nahon, Laurent; Douin, Stéphane; Boyé-Péronne, Séverine; Hickson, Kevin; Loison, Jean-Christophe; Lyons, James; Stark, Glenn

2018-06-01

Radicals are certainly important in the ISM and atmospheric chemical cycles but laboratory measurement of their photoabsorption and dissociation cross sections is a continuing challenge. In some cases, the detailed rovibrational structure within ultraviolet electronic transitions leads to interesting resonance or isotope effects in interstellar or atmospheric photodissociation but their measurement requires high spectral resolution. The latest generation in broadband high-resolution UV spectrometers at the SOLEIL synchrotron has been put to work studying the photoabsorption of radicals OH and SO. I will present the results of these studies.This unique UV/VUV Fourier-transform spectrometer is illuminated by a 3rd generation synchrotron and a column of radicals is maintained in a radio-frequency discharge [1]. Careful separation of precursor gases and contaminants is needed to distinguish the radical absorption, and a means of determining the absolute radical column density. In the case of OH, we measure the absolute absorption strength of the D-X transition, occasionally observed in the ISM and refine its rate of interstellar photodissociation [2]. For SO, we measure the absorption strengths and variable predissociation linewidths of the B-X transition, and investigate the possibility of isotope-dependent effects.[1] de Oliveira et al. (2016) J. Synchr. Rad. 23:887.[2] Heays et al. (2018) JQSRT 204:12.

Switchable ionic liquids as delignification solvents for lignocellulosic materials.

PubMed

Anugwom, Ikenna; Eta, Valerie; Virtanen, Pasi; Mäki-Arvela, Päivi; Hedenström, Mattias; Hummel, Michael; Sixta, Herbert; Mikkola, Jyri-Pekka

2014-04-01

The transformation of lignocellulosic materials into potentially valuable resources is compromised by their complicated structure. Consequently, new economical and feasible conversion/fractionation techniques that render value-added products are intensely investigated. Herein an unorthodox and feasible fractionation method of birch chips (B. pendula) using a switchable ionic liquid (SIL) derived from an alkanol amine (monoethanol amine, MEA) and an organic super base (1,8-diazabicyclo-[5.4.0]-undec-7-ene, DBU) with two different trigger acid gases (CO2 and SO2 ) is studied. After SIL treatment, the dissolved fractions were selectively separated by a step-wise method using an antisolvent to induce precipitation. The SIL was recycled after concentration and evaporation of anti-solvent. The composition of undissolved wood after MEA-SO2 -SIL treatment resulted in 80 wt % cellulose, 10 wt % hemicelluloses, and 3 wt % lignin, whereas MEA-CO2 -SIL treatment resulted in 66 wt % cellulose, 12 wt % hemicelluloses and 11 wt % lignin. Thus, the MEA-SO2 -SIL proved more efficient than the MEA-CO2 -SIL, and a better solvent for lignin removal. All fractions were analyzed by gas chromatography (GC), Fourier transform infrared spectroscopy (FT-IR), (13) C nuclear magnetic resonance spectroscopy (NMR) and Gel permeation chromatography (GPC). © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Afocal three-mirror anastigmat with zigzag optical axis for widened field of view and enlarged aperture

NASA Astrophysics Data System (ADS)

Li, Qi; Han, Lin; Jin, Yangming; Shen, Weimin

2016-10-01

In order to improve the detection accuracy and range of new generation of Forward Looking Infra-Red (FLIR) system for distant targets, its optical system, which usually consists of a fore afocal telescope and rear imaging lenses, is required to has wide spectral range, large entrance pupil aperture, and wide field of view (FOV). In this paper, a new afocal Three-Mirror Anastigmat (TMA) with widened field of view and high demagnification is suggested. Its mechanical structure remains coaxial, but it has zigzag optical axis through properly and slightly decentering and tilting of the three mirrors to avoid its secondary obscuration due to the third mirror as FOV increase. Compared with conventional off-axis TMA, the suggested zigzag-axis TMA is compact, easy-alignment and low-cost. The design method and optimum result of the suggested afocal TMA is presented. Its initial structural parameters are determined with its first-order relationship and primary aberration theory. Slight and proper decentration and tilt of each mirror is leaded in optimization so that its coaxial mechanical structure is held but attainable FOV and demagnification are respectively as wide and as high as possible. As an example, a 5.5-demagnification zigzag-axis afocal TMA with a wavelength range, an entrance pupil diameter, and FOV respectively from 3μm to 12μm, of 320mm, and 2×3.2 degrees and with a real exit pupil, is designed. Its imaging quality is diffraction limited. It is suitable for fore afocal telescope of the so-called third generation FLIR.

Bobjonesite, V4+ O (SO4) (H2O 3, a new mineral species from Temple Mountain, Emery County, Utah, U.S.A

USGS Publications Warehouse

Schindler, M.; Hawthorne, F.C.; Huminicki, D.M.C.; Haynes, P.; Grice, Joel D.; Evans, H.T.

2003-01-01

Bobjonesite, V4+ O (SO4) (H2O 3, is a new mineral species from Temple Mountain, Emery County, Utah, U.S.A. It occurs as blue-green crusts and efflorescences in fractures in a fossil (Triassic) tree: individual crystals are ??1 mm and are intimately intergrown. Bobjonesite hydrates very easily, and is unstable in all but the driest atmosphere. Its structure was determined on a crystal of bobjonesite: however, the physical properties, optical properties and X-ray powder-diffraction pattern were recorded on the synthetic equivalent, and an electron-microprobe analysis was not possible. Bobjonesite has a pale blue streak, a vitreous luster and no observable fluorescence under ultraviolet light. It has no cleavage or parting. The Mohs hardness is ???1, and the calculated density is 2.28 g/cm3. Bobjonesite is biaxial positive, with ?? 1.555(2 , ?? 1.561(1), ?? 1.574(2), 2V(obs.) = 72(1)??, 2V(calc.) = 69??; it is non-pleochroic, X = b, Y ??? 19?? (in ?? obtuse). Bobjonesite is monoclinic, space group P21/n, cell dimensions from single-crystal data: a 7.3940(5), b 7.4111(3), c 12.0597(9) A??, ?? 106.55(1)??, V 633.5(1) A??3, Z=4. The strongest seven lines in the X-ray powder-diffraction pattern [d in A??(I)(hkl)] are as follows: 5.795(100)(002), 3.498(90)(112), 3.881(48)(1??03), 5.408(37) (101), 4.571(20)(012), 6.962(11 (1??01) and 6.254(11)(011). The chemical formula was derived from crystal-structure analysis; the end-member formula is V O (SO4) (H2O)3. The crystal structure of bobjonesite was refined to an R index of 3.6% for 1105 observed (Fo> 5??F) reflections measured with an automated four-circle X-ray diffractometer using MoK?? X-radiation. There is one V site occupied by V4+ and surrounded by three O atoms and three (H2O) groups in an octahedral arrangement, with one short vanadyl bond (1.577 A??), four similar equatorial bonds (<2.022 A??), and one longer V-O bond (2.278 A??) trans to the vanadyl bond. The structure consists of isolated [V4+2 O2 (H2O)6 (SO4)2] clusters linked by hydrogen bonds.

Hydrophobic task-specific ionic liquids: synthesis, properties and application for the capture of SO2.

PubMed

Tian, Shidong; Hou, Yucui; Wu, Weize; Ren, Shuhang; Qian, Jianguo

2014-08-15

The capture of SO2 by ionic liquids (ILs) has drawn much attention all over the world. However, ILs can absorb not only SO2 but also water from flue gas. The removal of water from ILs is necessary for reusing the absorbent. In order to reduce the energy costs of removing water, it would be helpful to weaken the interactions between ILs and water. In this work, two kinds of hydrophobic task-specific ILs, 1-(2-diethyl-aminoethyl)-3-methylimidazolium hexafluorophosphate ([Et2NEmim] [PF6]) and 1-(2-diethyl-aminoethyl)-1-methylpyrrolidinium hexafluorophosphate ([Et2NEmpyr][PF6]), were designed and synthesized. Thermal stability and physical properties of the ILs were studied. Furthermore, the application of the ILs for the capture of SO2 and the absorption mechanism were systematically investigated. It has been found that both of the ILs are immiscible with water, and [Et2NEmim][PF6] has much lower viscosity, much higher thermal stability and much higher SO2 absorption rate than [Et2NEmpyr][PF6]. [Et2NEmim][PF6] shows high SO2 absorption capacities up to 2.11 mol SO2 per mole IL (pure SO2) and 0.94 mol SO2 per mole IL (3% SO2) under hydrous conditions at 30 °C. The result suggests that [Et2NEmim][PF6] is a promising recyclable absorbent for the capture of SO2. Copyright © 2014 Elsevier B.V. All rights reserved.

Earth Observation

NASA Image and Video Library

2014-11-22

ISS042E007131 (11/22/2014) — Astronauts aboard the International Space Station captured this image of a huge crater in Africa on Nov. 22, 2014. This is the Richat Structure in northwestern Mauritania, otherwise known as the “Eye of the Sahara.” Scientists are still deciding whether this was formed by a subterranean volcano or impact from a large meteor. Deep in the Sahara Desert it is nearly a perfect circle, it is 1.2 miles (1.9 kilometers) wide, and sports a rim 330 feet (100 meters) tall. The crater sits in a vast plain of rocks so ancient they were deposited hundreds of millions of years before the first dinosaurs walked the Earth.

Revisiting long-range dependence in annual precipitation

NASA Astrophysics Data System (ADS)

Iliopoulou, Theano; Papalexiou, Simon Michael; Markonis, Yannis; Koutsoyiannis, Demetris

2018-01-01

Long-range dependence (LRD), the so-called Hurst-Kolmogorov behaviour, is considered to be an intrinsic characteristic of most natural processes. This behaviour manifests itself by the prevalence of slowly decaying autocorrelation function and questions the Markov assumption, often habitually employed in time series analysis. Herein, we investigate the dependence structure of annual rainfall using a large set, comprising more than a thousand stations worldwide of length 100 years or more, as well as a smaller number of paleoclimatic reconstructions covering the last 12,000 years. Our findings suggest weak long-term persistence for instrumental data (average H = 0.59), which becomes stronger with scale, i.e. in the paleoclimatic reconstructions (average H = 0.75).

SO2 Emissions in China - Their Network and Hierarchical Structures.

PubMed

Yan, Shaomin; Wu, Guang

2017-04-07

SO 2 emissions lead to various harmful effects on environment and human health. The SO 2 emission in China has significant contribution to the global SO 2 emission, so it is necessary to employ various methods to study SO 2 emissions in China with great details in order to lay the foundation for policymaking to improve environmental conditions in China. Network analysis is used to analyze the SO 2 emissions from power generation, industrial, residential and transportation sectors in China for 2008 and 2010, which are recently available from 1744 ground surface monitoring stations. The results show that the SO 2 emissions from power generation sector were highly individualized as small-sized clusters, the SO 2 emissions from industrial sector underwent an integration process with a large cluster contained 1674 places covering all industrial areas in China, the SO 2 emissions from residential sector was not impacted by time, and the SO 2 emissions from transportation sector underwent significant integration. Hierarchical structure is obtained by further combining SO 2 emissions from all four sectors and is potentially useful to find out similar patterns of SO 2 emissions, which can provide information on understanding the mechanisms of SO 2 pollution and on designing different environmental measure to combat SO 2 emissions.

SO2 Emissions in China – Their Network and Hierarchical Structures

PubMed Central

Yan, Shaomin; Wu, Guang

2017-01-01

SO2 emissions lead to various harmful effects on environment and human health. The SO2 emission in China has significant contribution to the global SO2 emission, so it is necessary to employ various methods to study SO2 emissions in China with great details in order to lay the foundation for policymaking to improve environmental conditions in China. Network analysis is used to analyze the SO2 emissions from power generation, industrial, residential and transportation sectors in China for 2008 and 2010, which are recently available from 1744 ground surface monitoring stations. The results show that the SO2 emissions from power generation sector were highly individualized as small-sized clusters, the SO2 emissions from industrial sector underwent an integration process with a large cluster contained 1674 places covering all industrial areas in China, the SO2 emissions from residential sector was not impacted by time, and the SO2 emissions from transportation sector underwent significant integration. Hierarchical structure is obtained by further combining SO2 emissions from all four sectors and is potentially useful to find out similar patterns of SO2 emissions, which can provide information on understanding the mechanisms of SO2 pollution and on designing different environmental measure to combat SO2 emissions. PMID:28387301

Doping and vacancy effects of graphyne on SO2 adsorption.

PubMed

Kim, Sunkyung; Lee, Jin Yong

2017-05-01

The adsorption of sulfur dioxide (SO 2 ) on pristine and modified graphyne (including boron- or nitrogen- doping and introducing a single carbon atom defect) was investigated by density functional theory calculations. The structural, electronic, and magnetic properties of graphyne were changed according to the dopant atom site of doping and vacancy. SO 2 adsorption was obviously affected by modification of graphyne. SO 2 weakly interacted with pristine and nitrogen-doped graphynes. Boron doping at the sp-hybridized carbon site and introducing a single carbon atom vacancy in graphyne brought about a dramatic enhancement in SO 2 adsorption. The strongly chemisorbed SO 2 at these active sites caused deformation of the graphyne structure and electron redistribution, which induced changes in the conductivity and magnetism of graphynes. Copyright © 2017 Elsevier Inc. All rights reserved.

76 FR 16768 - Science Advisory Board Staff Office; Notification of a Public Teleconference of the Clean Air...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-25

... (NO X ) and Sulfur Oxides (SO X ) Secondary Review Panel (NO X -SO X Panel) and the CASAC Air..., including Oxides of Nitrogen and Oxides of Sulfur. As noticed in 76 FR 4109-4110, the NO X -SO X Panel held...). On May 12, 2011, CASAC will review the draft report of the NO X -SO X Panel that provides advice on...

[Uncertainty of cross calibration-applied beam quality conversion factor for the Japan Society of Medical Physics 12].

PubMed

Kinoshita, Naoki; Kita, Akinobu; Takemura, Akihiro; Nishimoto, Yasuhiro; Adachi, Toshiki

2014-09-01

The uncertainty of the beam quality conversion factor (k(Q,Q0)) of standard dosimetry of absorbed dose to water in external beam radiotherapy 12 (JSMP12) is determined by combining the uncertainty of each beam quality conversion factor calculated for each type of ionization chamber. However, there is no guarantee that ionization chambers of the same type have the same structure and thickness, so there may be individual variations. We evaluated the uncertainty of k(Q,Q0) for JSMP12 using an ionization chamber dosimeter and linear accelerator without a specific device or technique in consideration of the individual variation of ionization chambers and in clinical radiation field. The cross calibration formula was modified and the beam quality conversion factor for the experimental values [(k(Q,Q0))field] determined using the modified formula. It's uncertainty was calculated to be 1.9%. The differences between (k(Q,Q0))field of experimental values and k(Q,Q0) for Japan Society of Medical Physics 12 (JSMP12) were 0.73% and 0.88% for 6- and 10-MV photon beams, respectively, remaining within ± 1.9%. This showed k(Q,Q0) for JSMP12 to be consistent with (k(Q,Q0))field of experimental values within the estimated uncertainty range. Although inter-individual differences may be generated, even when the same type of ionized chamber is used, k(Q,Q0) for JSMP12 appears to be consistent within the estimated uncertainty range of (k(Q,Q0)field.

Fuzzy Modal Control Applied to Smart Composite Structure

NASA Astrophysics Data System (ADS)

Koroishi, E. H.; Faria, A. W.; Lara-Molina, F. A.; Steffen, V., Jr.

2015-07-01

This paper proposes an active vibration control technique, which is based on Fuzzy Modal Control, as applied to a piezoelectric actuator bonded to a composite structure forming a so-called smart composite structure. Fuzzy Modal Controllers were found to be well adapted for controlling structures with nonlinear behavior, whose characteristics change considerably with respect to time. The smart composite structure was modelled by using a so called mixed theory. This theory uses a single equivalent layer for the discretization of the mechanical displacement field and a layerwise representation of the electrical field. Temperature effects are neglected. Due to numerical reasons it was necessary to reduce the size of the model of the smart composite structure so that the design of the controllers and the estimator could be performed. The role of the Kalman Estimator in the present contribution is to estimate the modal states of the system, which are used by the Fuzzy Modal controllers. Simulation results illustrate the effectiveness of the proposed vibration control methodology for composite structures.

Key Hospital Anxiety and Depression Scale (HADS) items associated with DSM-IV depressive and anxiety disorder 12-months post traumatic brain injury.

PubMed

McKenzie, Dean P; Downing, Marina G; Ponsford, Jennie L

2018-08-15

Anxiety and depression are common problems following traumatic brain injury (TBI), warranting routine screening. Self-report rating scales including the Hospital Anxiety and Depression Scale (HADS) are associated with depression and anxiety diagnoses in individuals with TBI. The relationship between individual HADS symptoms and structured clinical interview methods (SCID) requires further investigation, particularly in regard to identifying a small number of key items that can potentially be recognised by clinicians and carers of individuals with TBI. 138 individuals sustaining a complicated-mild to severe TBI completed the HADS, and the Structured Clinical Interview for DSM-IV, Research Version (SCID) at 12-months post-injury. The associations between individual HADS items, separately and in combination, as well as overall depression and anxiety subscale scores, and SCID-diagnosed depressive and anxiety disorders were analysed. CART (Classification and Regression Tree) analysis found HADS depression item 2 "I still enjoy the things I used to enjoy" and a combination of two anxiety items, 3 "I get a sort of frightened feeling as if something awful is about to happen" and 5 "worrying thoughts go through my mind", performed similarly to total depression and anxiety subscales in terms of their association with depressive and anxiety disorders respectively, at 12-months post-injury. Patients were predominantly injured in motor vehicle accidents and received comprehensive care within a no-fault accident compensation system and so may not be representative of the wider TBI population. Although validation is required, a small number of self-report items are highly associated with 12-month post-injury diagnoses. Copyright © 2018 Elsevier B.V. All rights reserved.

Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions

PubMed Central

Putz, Mihai V.; Duda-Seiman, Corina; Duda-Seiman, Daniel; Putz, Ana-Maria; Alexandrescu, Iulia; Mernea, Maria; Avram, Speranta

2016-01-01

Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners’ (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions. PMID:27399692

Leaflet escape in a new bileaflet mechanical valve: TRI technologies.

PubMed

Bottio, Tomaso; Casarotto, Dino; Thiene, Gaetano; Caprili, Luca; Angelini, Annalisa; Gerosa, Gino

2003-05-13

Leaflet escape is a mode of structural valve failure for mechanical prostheses. This complication previously has been reported for both monoleaflet and bileaflet valve models. We report 2 leaflet escape occurrences observed in 2 patients who underwent valve replacement with a TRI Technologies valve prosthesis. At the University of Padua, between November 2000 and February 2002, 36 TRI Technologies valve prostheses (26 aortic and 10 mitral) were implanted in 34 patients (12 women and 22 men) with a mean age of 59.9+/-10.3 years (range, 30 to 75 years). There were 5 deaths: 3 in hospital, 1 early after discharge, and 1 late. Two patients experienced a catastrophic prosthetic leaflet escape; the first patient was a 52-year-old man who died 10 days after aortic valve and ascending aorta replacement, and the second was a 58-year-old man who underwent a successful emergency reoperation 20 months after mitral valve replacement. Examination of the explanted prostheses showed in both cases a leaflet escape caused by a leaflet's pivoting system fracture. Prophylactic replacement was then successfully accomplished so far in 12 patients, without evidence of structural valve failure in any of them. Among other significant postoperative complications, we observed 3 major thromboembolisms, 1 hemorrhage, and 1 paravalvular leak. These catastrophes prompted us to interrupt the implantation program, and they cast a shadow on the durability of the TRI Technologies valve prosthesis because of its high risk of structural failure.

2010 AUGUST 1-2 SYMPATHETIC ERUPTIONS. I. MAGNETIC TOPOLOGY OF THE SOURCE-SURFACE BACKGROUND FIELD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Titov, V. S.; Mikic, Z.; Toeroek, T.

2012-11-01

A sequence of apparently coupled eruptions was observed on 2010 August 1-2 by Solar Dynamics Observatory and STEREO. The eruptions were closely synchronized with one another, even though some of them occurred at widely separated locations. In an attempt to identify a plausible reason for such synchronization, we study the large-scale structure of the background magnetic configuration. The coronal field was computed from the photospheric magnetic field observed at the appropriate time period by using the potential field source-surface model. We investigate the resulting field structure by analyzing the so-called squashing factor calculated at the photospheric and source-surface boundaries, asmore » well as at different coronal cross-sections. Using this information as a guide, we determine the underlying structural skeleton of the configuration, including separatrix and quasi-separatrix surfaces. Our analysis reveals, in particular, several pseudo-streamers in the regions where the eruptions occurred. Of special interest to us are the magnetic null points and separators associated with the pseudo-streamers. We propose that magnetic reconnection triggered along these separators by the first eruption likely played a key role in establishing the assumed link between the sequential eruptions. The present work substantiates our recent simplified magnetohydrodynamic model of sympathetic eruptions and provides a guide for further deeper study of these phenomena. Several important implications of our results for the S-web model of the slow solar wind are also addressed.« less

SO3 formation from the X-ray photolysis of SO2 astrophysical ice analogues: FTIR spectroscopy and thermodynamic investigations.

PubMed

de Souza Bonfim, Víctor; Barbosa de Castilho, Roberto; Baptista, Leonardo; Pilling, Sergio

2017-10-11

In this combined experimental-theoretical work we focus on the physical and chemical changes induced by soft X-rays on sulfur dioxide (SO 2 ) ice at a very low temperature, in an attempt to clarify and quantify its survival and chemical changes in some astrophysical environments. SO 2 is an important constituent of some Jupiter moons and has also been observed in ices around protostars. The measurements were performed at the Brazilian Synchrotron Light Source (LNLS/CNPEM), in Campinas, Brazil. The SO 2 ice sample (12 K) was exposed to a broadband beam of mainly soft X-rays (6-2000 eV) and in situ analyses were performed by IR spectroscopy. The X-ray photodesorption yield (upper limit) was around 0.25 molecules per photon. The values determined for the effective destruction (SO 2 ) and formation (SO 3 ) cross sections were 2.5 × 10 -18 cm 2 and 2.1 × 10 -18 cm 2 , respectively. The chemical equilibrium (88% of SO 2 and 12% of SO 3 ) was reached after the fluence of 1.6 × 10 18 photons cm -2 . The SO 3 formation channels were studied at the second-order Møller-Plesset perturbation theory (MP2) level, which showed the three most favorable reaction routes (ΔH < -79 kcal mol -1 ) in simulated SO 2 ice: (i) SO + O 2 → SO 3 , (ii) SO 2 + O → SO 3 , and (iii) SO 2 + O + → SO 3 + + e - → SO 3 . The amorphous solid environment effect decreases the reactivity of intermediate species towards SO 3 formation, and ionic species are even more affected. The experimentally determined effective cross sections and theoretical reaction channels identified in this work allow us to better understand the chemical evolution of certain sulfur-rich astrophysical environments.

Comparison of estimation accuracy of body density between different hydrostatics weighing methods without head submersion.

PubMed

Demura, Shinichi; Sato, Susumu; Nakada, Masakatsu; Minami, Masaki; Kitabayashi, Tamotsu

2003-07-01

This study compared the accuracy of body density (Db) estimation methods using hydrostatic weighing without complete head submersion (HW(withoutHS)) of Donnelly et al. (1988) and Donnelly and Sintek (1984) as referenced to Goldman and Buskirk's approach (1961). Donnelly et al.'s method estimates Db from a regression equation using HW(withoutHS), moreover, Donnelly and Sintek's method estimates it from HW(withoutHS) and head anthropometric variables. Fifteen Japanese males (173.8+/-4.5 cm, 63.6+/-5.4 kg, 21.2+/-2.8 years) and fifteen females (161.4+/-5.4 cm, 53.8+/-4.8 kg, 21.0+/-1.4 years) participated in this study. All the subjects were measured for head length, width and HWs under the two conditions of with and without head submersion. In order to examine the consistency of estimation values of Db, the correlation coefficients between the estimation values and the reference (Goldman and Buskirk, 1961) were calculated. The standard errors of estimation (SEE) were calculated by regression analysis using a reference value as a dependent variable and estimation values as independent variables. In addition, the systematic errors of two estimation methods were investigated by the Bland-Altman technique (Bland and Altman, 1986). In the estimation, Donnelly and Sintek's equation showed a high relationship with the reference (r=0.960, p<0.01), but had more differences from the reference compared with Donnelly et al.'s equation. Further studies are needed to develop new prediction equations for Japanese considering sex and individual differences in head anthropometry.

Physiochemical Characterization of Lignocellulosic Biomass Dissolution by Flowthrough Pretreatment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Lishi; Pu, Yunqiao; Bowden, Mark

2016-01-04

Comprehensive understanding of biomass solubilization chemistry in aqueous pretreatment such as water-only and dilute acid flowthrough pretreatment is of fundamental importance to achieve the goal of valorizing biomass to fermentable sugars and lignin for biofuels production. In this study, poplar wood was flowthrough pretreated by water-only or 0.05% (w/w) sulfuric acid at different temperatures (220-270 °C), flow rate (25 mL/min), and reaction times (8-90 min), resulting in significant disruption of the lignocellulosic biomass. Ion chromatography (IC), Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD) analysis, and solid state cross-polarization/magic angle spinning (CP/MAS) 13C nuclear magnetic resonance (NMR) spectroscopy were appliedmore » to characterize the pretreated biomass whole slurries in order to reveal depolymerization as well as solubilization mechanism and identify unique dissolution structural features during these pretreatments. Results showed temperature-dependent cellulose decrystallization in flowthrough pretreatment. Crystalline cellulose was completely disrupted, and mostly converted to amorphous cellulose and oligomers by water-only operation at 270 °C for 10 min and by 0.05 wt % H2SO4 flowthrough pretreatment at 220 °C for 12 min. Flowthrough pretreatment with 0.05% (w/w) H2SO4 led to a greater disruption of structures in pretreated poplar at a lower temperature compared to water-only pretreatment.« less

Physiochemical characterization of lignocellulosic biomass dissolution by flowthrough pretreatment

DOE PAGES

Yan, Lishi; Pu, Yunqiao; Bowden, Mark; ...

2015-11-24

In this study, comprehensive understanding of biomass solubilization chemistry in aqueous pretreatment such as water-only and dilute acid flowthrough pretreatment is of fundamental importance to achieve the goal of valorizing biomass to fermentable sugars and lignin for biofuels production. In this study, poplar wood was flowthrough pretreated by water-only or 0.05% (w/w) sulfuric acid at different temperatures (220–270 °C), flow rate (25 mL/min), and reaction times (8–90 min), resulting in significant disruption of the lignocellulosic biomass. Ion chromatography (IC), Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD) analysis, and solid state cross-polarization/magic angle spinning (CP/MAS) 13C nuclear magnetic resonance (NMR)more » spectroscopy were applied to characterize the pretreated biomass whole slurries in order to reveal depolymerization as well as solubilization mechanism and identify unique dissolution structural features during these pretreatments. Results showed temperature-dependent cellulose decrystallization in flowthrough pretreatment. Crystalline cellulose was completely disrupted, and mostly converted to amorphous cellulose and oligomers by water-only operation at 270 °C for 10 min and by 0.05 wt % H 2SO 4 flowthrough pretreatment at 220 °C for 12 min. Flowthrough pretreatment with 0.05% (w/w) H 2SO 4 led to a greater disruption of structures in pretreated poplar at a lower temperature compared to water-only pretreatment.« less

Structural complexity and wide application of two-dimensional S/O type antimonene

NASA Astrophysics Data System (ADS)

Li, T. T.; He, C.; Zhang, W. X.

2018-05-01

Inspired by stable two-dimensional antimonene phases, two new allotropes (S/O and tricycle) antimonenes have been predicted by first-principles calculations in this paper. S/O type antimonene possesses remarkably thermodynamical and dynamical stability, which are comparable to that of buckled type antimonene. The results indicate that S/O type antimonene is a direct band gap semiconductor with a band gap of 2.314 eV and the electronic properties could be effectively tuned by the in-plane strain. In order to explore the potential application, the mechanical properties and optical properties of S/O type antimonene are also extensively studied. It is found the S/O type antimonene is an anisotropic material by the method of analyzing the linear Poisson's ratios and the phonon band structure. These systematical analyses show that S/O type antimonene is a new 2D material with tunable electronic properties, excellent mechanical and optical properties.

Densification and structural transitions in networks that grow by node copying

NASA Astrophysics Data System (ADS)

Bhat, U.; Krapivsky, P. L.; Lambiotte, R.; Redner, S.

2016-12-01

We introduce a growing network model, the copying model, in which a new node attaches to a randomly selected target node and, in addition, independently to each of the neighbors of the target with copying probability p . When p <1/2 , this algorithm generates sparse networks, in which the average node degree is finite. A power-law degree distribution also arises, with a nonuniversal exponent whose value is determined by a transcendental equation in p . In the sparse regime, the network is "normal," e.g., the relative fluctuations in the number of links are asymptotically negligible. For p ≥1/2 , the emergent networks are dense (the average degree increases with the number of nodes N ), and they exhibit intriguing structural behaviors. In particular, the N dependence of the number of m cliques (complete subgraphs of m nodes) undergoes m -1 transitions from normal to progressively more anomalous behavior at an m -dependent critical values of p . Different realizations of the network, which start from the same initial state, exhibit macroscopic fluctuations in the thermodynamic limit: absence of self-averaging. When linking to second neighbors of the target node can occur, the number of links asymptotically grows as N2 as N →∞ , so that the network is effectively complete as N →∞ .

Self-assembly of a supramolecular hexagram and a supramolecular pentagram

NASA Astrophysics Data System (ADS)

Jiang, Zhilong; Li, Yiming; Wang, Ming; Song, Bo; Wang, Kun; Sun, Mingyu; Liu, Die; Li, Xiaohong; Yuan, Jie; Chen, Mingzhao; Guo, Yuan; Yang, Xiaoyu; Zhang, Tong; Moorefield, Charles N.; Newkome, George R.; Xu, Bingqian; Li, Xiaopeng; Wang, Pingshan

2017-05-01

Five- and six-pointed star structures occur frequently in nature as flowers, snow-flakes, leaves and so on. These star-shaped patterns are also frequently used in both functional and artistic man-made architectures. Here following a stepwise synthesis and self-assembly approach, pentagonal and hexagonal metallosupramolecules possessing star-shaped motifs were prepared based on the careful design of metallo-organic ligands (MOLs). In the MOL design and preparation, robust ruthenium-terpyridyl complexes were employed to construct brominated metallo-organic intermediates, followed by a Suzuki coupling reaction to achieve the required ensemble. Ligand LA (VRu2+X, V=bisterpyridine, X=tetraterpyridine, Ru=Ruthenium) was initially used for the self-assembly of an anticipated hexagram upon reaction with Cd2+ or Fe2+ however, unexpected pentagonal structures were formed, that is, [Cd5LA5]30+ and [Fe5LA5]30+. In our redesign, LB [V(Ru2+X)2] was synthesized and treated with 60° V-shaped bisterpyridine (V) and Cd2+ to create hexagonal hexagram [Cd12V3LB3]36+ along with traces of the triangle [Cd3V3]6+. Finally, a pure supramolecular hexagram [Fe12V3LB3]36+ was successfully isolated in a high yield using Fe2+ with a higher assembly temperature.

k - dependent Jeff=1/2 band splitting and the electron-hole asymmetry in SrIrO3

NASA Astrophysics Data System (ADS)

Singh, Vijeta; Pulikkotil, J. J.

2017-02-01

The Ir ion in Srn+1 IrnO 3 n + 1 series of compounds is octahedrally coordinated. However, unlike Sr2IrO4 (n=1) and Sr3Ir2O7 (n=2) which are insulating due to spin-orbit induced Jeff splitting of the t2g bands, SrIrO3 (n= ∞) is conducting. To explore whether such a splitting is relevant in SrIrO3, and if so to what extent, we investigate the electronic structure of orthorhombic SrIrO3 using density functional theory. Calculations reveal that the crystal field split Ir t2 g bands in SrIrO3 are indeed split into Jeff=3/2 and and Jeff=1/2 states. However, the splitting is found to be strongly k - dependent with its magnitude determined by the Ir - O orbital hybridization. Besides, we find that the spin-orbit induced pseudo-gap, into which the Fermi energy is positioned, is composed of both light electron-like and heavy hole-like bands. These features in the band structure of SrIrO3 suggest that variations in the carrier concentration control the electronic transport properties in SrIrO3, which is consistent with the experiments.

Self-assembly of a supramolecular hexagram and a supramolecular pentagram

PubMed Central

Jiang, Zhilong; Li, Yiming; Wang, Ming; Song, Bo; Wang, Kun; Sun, Mingyu; Liu, Die; Li, Xiaohong; Yuan, Jie; Chen, Mingzhao; Guo, Yuan; Yang, Xiaoyu; Zhang, Tong; Moorefield, Charles N.; Newkome, George R.; Xu, Bingqian; Li, Xiaopeng; Wang, Pingshan

2017-01-01

Five- and six-pointed star structures occur frequently in nature as flowers, snow-flakes, leaves and so on. These star-shaped patterns are also frequently used in both functional and artistic man-made architectures. Here following a stepwise synthesis and self-assembly approach, pentagonal and hexagonal metallosupramolecules possessing star-shaped motifs were prepared based on the careful design of metallo-organic ligands (MOLs). In the MOL design and preparation, robust ruthenium–terpyridyl complexes were employed to construct brominated metallo-organic intermediates, followed by a Suzuki coupling reaction to achieve the required ensemble. Ligand LA (VRu2+X, V=bisterpyridine, X=tetraterpyridine, Ru=Ruthenium) was initially used for the self-assembly of an anticipated hexagram upon reaction with Cd2+ or Fe2+; however, unexpected pentagonal structures were formed, that is, [Cd5LA5]30+ and [Fe5LA5]30+. In our redesign, LB [V(Ru2+X)2] was synthesized and treated with 60° V-shaped bisterpyridine (V) and Cd2+ to create hexagonal hexagram [Cd12V3LB3]36+ along with traces of the triangle [Cd3V3]6+. Finally, a pure supramolecular hexagram [Fe12V3LB3]36+ was successfully isolated in a high yield using Fe2+ with a higher assembly temperature. PMID:28524876

Deconfined quantum critical point on the triangular lattice

NASA Astrophysics Data System (ADS)

Jian, Chao-Ming; Thomson, Alex; Rasmussen, Alex; Bi, Zhen; Xu, Cenke

2018-05-01

In this work we propose a theory for the deconfined quantum critical point (DQCP) for spin-1/2 systems on a triangular lattice, which is a direct unfine-tuned quantum phase transition between the standard "√{3 }×√{3 } " noncollinear antiferromagnetic order (or the so-called 120∘ state) and the "√{12 }×√{12 } " valence solid bond (VBS) order, both of which are very standard ordered phases often observed in numerical simulations. This transition is beyond the standard Landau-Ginzburg paradigm and is also fundamentally different from the original DQCP theory on the square lattice due to the very different structures of both the magnetic and VBS order on frustrated lattices. We first propose a topological term in the effective-field theory that captures the "intertwinement" between the √{3 }×√{3 } antiferromagnetic order and the √{12 }×√{12 } VBS order. Then using a controlled renormalization-group calculation, we demonstrate that an unfine-tuned direct continuous DQCP exists between the two ordered phases mentioned above. This DQCP is described by the Nf=4 quantum electrodynamics (QED) with an emergent PSU(4)=SU(4)/Z4 symmetry only at the critical point. The aforementioned topological term is also naturally derived from the Nf=4 QED. We also point out that physics around this DQCP is analogous to the boundary of a 3 d bosonic symmetry- protected topological state with only on-site symmetries.

Anatomical evidence regarding the existence of sustentaculum facies.

PubMed

Frâncu, L L; Hînganu, Delia; Hînganu, M V

2013-01-01

The face, seen as a unitary region is subject to the gravitational force. Since it is the main relational and socialization region of each individual, it presents unique ways of suspension. The elevation system of the face is complex, and it includes four different elements: the continuity with the epicranial fascia, the adhesion of superficial structures to the peri- and inter-orbital mimic muscles, ligaments adhesions and fixing ligaments of the superficial layers to the zygomatic process, and also to the facial fat pad. Each of these four elements were evaluated on 12 cephalic extremities, dissected in detail, layer by layer, and the images were captured with an informatics system connected to an operating microscope. The purchased mesoscopic images revealed the presence of a superficial musculo-aponeurotic system (SMAS) through which the anti-gravity suspension of the superficial facial structures become possible. This system acts against face aging and all four elevation structures form what the so-called sustentaculum facies. The participation of each of the four anatomic components and their approach in the facial rejuvenation surgeries are here in discussion.

Sequence-specific activation of the DNA sensor cGAS by Y-form DNA structures as found in primary HIV-1 cDNA.

PubMed

Herzner, Anna-Maria; Hagmann, Cristina Amparo; Goldeck, Marion; Wolter, Steven; Kübler, Kirsten; Wittmann, Sabine; Gramberg, Thomas; Andreeva, Liudmila; Hopfner, Karl-Peter; Mertens, Christina; Zillinger, Thomas; Jin, Tengchuan; Xiao, Tsan Sam; Bartok, Eva; Coch, Christoph; Ackermann, Damian; Hornung, Veit; Ludwig, Janos; Barchet, Winfried; Hartmann, Gunther; Schlee, Martin

2015-10-01

Cytosolic DNA that emerges during infection with a retrovirus or DNA virus triggers antiviral type I interferon responses. So far, only double-stranded DNA (dsDNA) over 40 base pairs (bp) in length has been considered immunostimulatory. Here we found that unpaired DNA nucleotides flanking short base-paired DNA stretches, as in stem-loop structures of single-stranded DNA (ssDNA) derived from human immunodeficiency virus type 1 (HIV-1), activated the type I interferon-inducing DNA sensor cGAS in a sequence-dependent manner. DNA structures containing unpaired guanosines flanking short (12- to 20-bp) dsDNA (Y-form DNA) were highly stimulatory and specifically enhanced the enzymatic activity of cGAS. Furthermore, we found that primary HIV-1 reverse transcripts represented the predominant viral cytosolic DNA species during early infection of macrophages and that these ssDNAs were highly immunostimulatory. Collectively, our study identifies unpaired guanosines in Y-form DNA as a highly active, minimal cGAS recognition motif that enables detection of HIV-1 ssDNA.

Spray pyrolysed Ru:TiO2 thin film electrodes prepared for electrochemical supercapacitor

NASA Astrophysics Data System (ADS)

Fugare, B. Y.; Thakur, A. V.; Kore, R. M.; Lokhande, B. J.

2018-04-01

Ru doped TiO2 thin films are prepared by using 0.06 M aqueous solution of potassium titanium oxalate (pto), and 0.005 M aqueous solution of ruthenium tri chloride (RuCl3) precursors. The deposition was carried on stainless steel (SS) by using well known ultrasonic spray pyrolysis technique (USPT) at 723° K by maintaining the spray rate 12 cc/min and compressed air flow rate 10 Lmin-1. Prepared Ru:TiO2 thin films were characterized by structurally, morphologically and electrochemically. Deposited RuO2 shows amorphous structure and TiO2 shows tetragonal crystal structure with rutile as prominent phase at very low decomposition temperature. SEM micrographs of RuO2 exhibits porous, interconnected, spherical grains type morphology and TiO2 shows porous, nanorods and nanoplates like morphology and also Ru doped TiO2 shows porous, spherical, granular and nanorods type morphology. The electrochemical cyclic voltammetery shows mixed capacitive behavior. The achieved highest value of specific capacitance 2692 F/g was Ru doped TiO2 electrode in 0.5 M H2SO4.

A large dataset of synthetic SEM images of powder materials and their ground truth 3D structures.

PubMed

DeCost, Brian L; Holm, Elizabeth A

2016-12-01

This data article presents a data set comprised of 2048 synthetic scanning electron microscope (SEM) images of powder materials and descriptions of the corresponding 3D structures that they represent. These images were created using open source rendering software, and the generating scripts are included with the data set. Eight particle size distributions are represented with 256 independent images from each. The particle size distributions are relatively similar to each other, so that the dataset offers a useful benchmark to assess the fidelity of image analysis techniques. The characteristics of the PSDs and the resulting images are described and analyzed in more detail in the research article "Characterizing powder materials using keypoint-based computer vision methods" (B.L. DeCost, E.A. Holm, 2016) [1]. These data are freely available in a Mendeley Data archive "A large dataset of synthetic SEM images of powder materials and their ground truth 3D structures" (B.L. DeCost, E.A. Holm, 2016) located at http://dx.doi.org/10.17632/tj4syyj9mr.1[2] for any academic, educational, or research purposes.

Primary structure and glycosylation of the S-layer protein of Haloferax volcanii.

PubMed Central

Sumper, M; Berg, E; Mengele, R; Strobel, I

1990-01-01

The outer surface of the archaebacterium Haloferax volcanii (formerly named Halobacterium volcanii) is covered with a hexagonally packed surface (S) layer. The gene coding for the S-layer protein was cloned and sequenced. The mature polypeptide is composed of 794 amino acids and is preceded by a typical signal sequence of 34 amino acid residues. A highly hydrophobic stretch of 20 amino acids at the C-terminal end probably serves as a transmembrane domain. Clusters of threonine residues are located adjacent to this membrane anchor. The S-layer protein is a glycoprotein containing both N- and O-glycosidic bonds. Glucosyl-(1----2)-galactose disaccharides are linked to threonine residues. The primary structure and the glycosylation pattern of the S-layer glycoproteins from Haloferax volcanii and from Halobacterium halobium were compared and found to exhibit distinct differences, despite the fact that three-dimensional reconstructions from electron micrographs revealed no structural differences at least to the 2.5-nm level attained so far (M. Kessel, I. Wildhaber, S. Cohe, and W. Baumeister, EMBO J. 7:1549-1554, 1988). Images PMID:2123862

Primary structure and glycosylation of the S-layer protein of Haloferax volcanii.

PubMed

Sumper, M; Berg, E; Mengele, R; Strobel, I

1990-12-01

The outer surface of the archaebacterium Haloferax volcanii (formerly named Halobacterium volcanii) is covered with a hexagonally packed surface (S) layer. The gene coding for the S-layer protein was cloned and sequenced. The mature polypeptide is composed of 794 amino acids and is preceded by a typical signal sequence of 34 amino acid residues. A highly hydrophobic stretch of 20 amino acids at the C-terminal end probably serves as a transmembrane domain. Clusters of threonine residues are located adjacent to this membrane anchor. The S-layer protein is a glycoprotein containing both N- and O-glycosidic bonds. Glucosyl-(1----2)-galactose disaccharides are linked to threonine residues. The primary structure and the glycosylation pattern of the S-layer glycoproteins from Haloferax volcanii and from Halobacterium halobium were compared and found to exhibit distinct differences, despite the fact that three-dimensional reconstructions from electron micrographs revealed no structural differences at least to the 2.5-nm level attained so far (M. Kessel, I. Wildhaber, S. Cohe, and W. Baumeister, EMBO J. 7:1549-1554, 1988).

Pb4(BO3)2(SO4) and Pb2[(BO2)(OH)](SO4): New lead(II) borate-sulfate mixed-anion compounds with two types of 3D network structures

NASA Astrophysics Data System (ADS)

Ruan, Ting-Ting; Wang, Wen-Wen; Hu, Chun-Li; Xu, Xiang; Mao, Jiang-Gao

2018-04-01

Two new lead(II) borate-sulfate mixed-anion compounds, namely, Pb4(BO3)2(SO4) and Pb2[(BO2)(OH)](SO4), have been prepared by using high-temperature melt method or hydrothermal reaction. These compounds exhibit two different types of 3D structures composed of the same anionic units of BO3 triangles and SO4 tetrahedra which are interconnected by lead(II) cations. In Pb4(BO3)2(SO4), the lead(II) ions are bridged by borate anions into 3D [Pb4(BO3)2]2+ architectures with 1D tunnels of 8-member rings along the a-axis, which are filled by the sulfate anions. In Pb2[(BO2)(OH)](SO4), the lead(II) ions are interconnected by borate and sulfate anions into 2D Pb-B-O and Pb-S-O layers parallel to the ab plane, respectively, and these layers are further condensed into the 3D lead(II) borate-sulfate framework. TGA and DSC studies indicate that Pb4(BO3)2(SO4) is congruently melting with a melting point of 689 °C whereas Pb2[(BO2)(OH)](SO4) decomposes at approximately 335 °C. UV/Vis/NIR optical diffuse reflectance spectrum measurements reveal the optical band gaps of 4.03 and 4.08 eV for Pb4(BO3)2(SO4) and Pb2[(BO2)(OH)](SO4), respectively. Furthermore, the electronic structures of Pb4(BO3)2(SO4) have also been calculated.

Unexpected self-sorting self-assembly formation of a [4:4] sulfate:ligand cage from a preorganized tripodal urea ligand.

PubMed

Pandurangan, Komala; Kitchen, Jonathan A; Blasco, Salvador; Boyle, Elaine M; Fitzpatrick, Bella; Feeney, Martin; Kruger, Paul E; Gunnlaugsson, Thorfinnur

2015-04-07

The design and synthesis of tripodal ligands 1-3 based upon the N-methyl-1,3,5-benzenetricarboxamide platform appended with three aryl urea arms is reported. This ligand platform gives rise to highly preorganized structures and is ideally suited for binding SO4 (2-) and H2 PO4 (-) ions through multiple hydrogen-bonding interactions. The solid-state crystal structures of 1-3 with SO4 (2-) show the encapsulation of a single anion within a cage structure, whereas the crystal structure of 1 with H2 PO4 (-) showed that two anions are encapsulated. We further demonstrate that ligand 4, based on the same platform but consisting of two bis-urea moieties and a single ammonium moiety, also recognizes SO4 (2-) to form a self-assembled capsule with [4:4] SO4 (2-) :4 stoichiometry in which the anions are clustered within a cavity formed by the four ligands. This is the first example of a self-sorting self-assembled capsule where four tetrahedrally arranged SO4 (2-) ions are embedded within a hydrophobic cavity. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Dedicated Shift Wrap-up Time Does Not Improve Resident Sign-out Volume or Efficiency.

PubMed

Jeanmonod, Rebecca K; Brook, Christopher; Winther, Mark; Pathak, Soma; Boyd, Molly

2010-02-01

Sign-out (SO) is a challenge to the emergency physician. Some training programs have instituted overlapping 9-hour shifts. The residents see patients for eight hours, and have one hour of wrap-up time. This hour helps them complete patient care, leaving fewer patients to sign-out. We examined whether this strategy impacts SO burden. This is a retrospective review of patients evaluated by emergency medicine (EM) residents working 9-hour (eight hours of patient care, one hour wrap-up time) and 12-hour shifts (12 hours patient care, no reserved time for wrap-up). Data were collected by reviewing the clinical tracker. A patient was assigned to the resident who initiated care and dictated the chart. SO was defined as any patient in the ED without disposition at change of shift. Patient turn-around-time (TAT) was also recorded. One-hundred sixty-one postgraduate-year-one resident (PGY1), 264 postgraduate-year-two resident (PGY2), and 193 postgraduate-year-three resident (PGY3) shifts were included. PGY1s signed out 1.9 patients per 12-hour shift. PGY2s signed out 2.3 patients on 12-hour shifts and 1.8 patients on 9-hour shifts. PGY3s signed out 2.1 patients on 12-hour shifts and 2.0 patients on 9-hour shifts. When we controlled for patients seen per hour, SO burden was constant by class regardless of shift length, with PGY2s signing out 18% of patients seen compared to 15% for PGY3s. PGY1s signed out 18% of patients seen. TAT for patients seen by PGY1s and PGY2s was similar, at 189 and 187 minutes, respectively. TAT for patients seen by PGY3s was significantly less at 175 minutes. The additional hour devoted to wrapping up patients in the ED had no affect on SO burden. The SO burden represented a fixed percentage of the total number of patients seen by the residents. PGY3s sign-out a smaller percentage of patients seen compared to other classes, and have faster TATs.

Metal Substitution in Keggin-Type Tridecameric Aluminum-Oxo-Hydroxy Clusters.

PubMed

Parker, Wallace O'Neil; Millini, Roberto; Kiricsi, Imre

1997-02-12

The species resulting from a typical preparation for metal-substituted hybrids of the Keggin tridecamer, Al 13 or [AlO 4 Al 12 (OH) 24 (OH 2 ) 12 ] 7+ , were examined by performing 27 Al NMR on the solutions during aging and by studying the precipitated sulfate salts via solid state 27 Al NMR and powder X-ray diffraction (XRD). Aqueous mixtures (0.25 mol L -1 ) of AlCl 3 and another metal ion (M), in a 12:1 mole ratio (Al:M), where M = Fe 3+ , Zn 2+ , Ga 3+ , In 3+ , Sn 2+ , La 3+ , and Bi 3+ , were subjected to forced hydrolysis by addition of NaOH (1.0 mol L -1 ) until OH/(Al + M) = 2.25, and the kinetics of Al 13 formation and disappearance with aging at 80 °C was monitored by 27 Al NMR spectroscopy. Al 13 units polymerize on aging with an apparent rate constant (k) of 4.8(8) × 10 -2 h -1 to form a species referred to as AlP 2 . Only the solutions containing Ga 3+ and Sn 2+ exhibited faster Al 13 conversion rates. GaAl 12 forms quickly at 80 °C (k = 0.54 h -1 ) and is more stable than AlP 2 . Sn 2+ apparently promotes AlP 2 formation (k = 0.38 h -1 ). XRD and solid state NMR reveal that only the Ga hybrid can be prepared by this method. No hybrid formation was evidenced using M = Mg 2+ , Fe 3+ , Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , In 3+ , La 3+ , or Ce 3+ at 25 °C or M = Co 2+ or La 3+ under reflux conditions. Isostructural (cubic symmetry) single crystals were obtained for the sulfate salts of Al 13 and GaAl 12 . Single-crystal XRD analysis of these two polyoxocations provides the first rigorous comparison between them and shows they have very similar structures. The main crystallographic data for Al 13 and GaAl 12 are as follows:  Na[AlO 4 Al 12 (OH) 24 (H 2 O) 12 ](SO 4 ) 4 ·10H 2 O, cubic, F4̄3m, a = 17.856(2) Å, Z = 4; Na[GaO 4 Al 12 (OH) 24 (H 2 O) 12 ](SO 4 ) 4 ·10H 2 O, cubic, F4̄3m, a = 17.869(3) Å, Z = 4. Thus, the greater thermal stability of GaAl 12 cannot be rationalized in terms of the overall geometric considerations, as suggested by others. Solid state NMR also shows the coordination symmetries of the outer 12 Al nuclei in both clusters to be similar.

Development of N(2) Sensor for Determination of PN(2) in Body Tissues.

DTIC Science & Technology

1986-08-01

NK3)4C1 2 ]Cl Acid -140 -340 Acid -120 -280 +500 . + Zn Amalgam +700 +900 2 cis-Ru(N( 3 )4C1 2 C1 Buffer -130 -305 (major) ,450 + Zn Amalgam -210...increase under N 2 -400 mV under N 2 cis- [1u (en) 2C12 )C1 Buffer -125 -350 Buffer + Zn - so -400 .475 Amalgam +780 cis-(Ru(en)2Br 2 ] r Acid -120...375 Acid + Zn - 0 -280 plateau Amalgam 600-8SO cis- ([ (bipyr)C12 1Cl Buffer .455 +320 Buffer + Zn +575 +380 Nme Amalgam 1Acid = 0.1M H2SO42Buffer

NMR at pressures up to 90 GPa

NASA Astrophysics Data System (ADS)

Meier, Thomas; Khandarkhaeva, Saiana; Petitgirard, Sylvain; Körber, Thomas; Lauerer, Alexander; Rössler, Ernst; Dubrovinsky, Leonid

2018-07-01

The past 15 years have seen an astonishing increase in Nuclear Magnetic Resonance (NMR) sensitivity and accessible pressure range in high-pressure NMR experiments, owing to a series of new developments of NMR spectroscopy applied to the diamond anvil cell (DAC). Recently, with the application of electro-magnetic lenses, so-called Lenz lenses, in toroidal diamond indenter cells, pressures of up to 72 GPa with NMR spin sensitivities of about 1012 spin/Hz1/2 has been achieved. Here, we describe the implementation of a refined NMR resonator structure using a pair of double stage Lenz lenses driven by a Helmholtz coil within a standard DAC, allowing to measure sample volumes as small as 100 pl prior to compression. With this set-up, pressures close to 100 GPa could be realised repeatedly, with enhanced spin sensitivities of about 5 × 1011 spin/Hz1/2. The manufacturing and handling of these new NMR-DACs is relatively easy and straightforward, which will allow for further applications in physics, chemistry, or biochemistry.

Extrinsic origins of the apparent relaxorlike behavior in CaCu3Ti4O12 ceramics at high temperatures: A cautionary tale

NASA Astrophysics Data System (ADS)

Li, Ming; Sinclair, Derek C.; West, Anthony R.

2011-04-01

Although the origins of the high effective permittivity observed in CaCu3Ti4O12 (CCTO) ceramics and single crystals at ˜100-400 K have been resolved, the relaxorlike temperature- and frequency-dependence of permittivity obtained from fixed frequency capacitance measurements at higher temperatures reported in the literature remains unexplained, especially as CCTO adopts a centrosymmetric cubic crystal structure in the range of ˜35-1273 K. Impedance spectroscopy studies reveal that this type of relaxorlike behavior is an artifact induced mainly by a nonohmic sample-electrode contact impedance. In addition, an instrument-related parasitic series inductance and resistance effect modifies the measured capacitance values as the sample resistance decreases with increasing temperature. This can lead to an underestimation of the sample capacitance and, in extreme cases, to so-called `negative capacitance.' Such a relaxorlike artifact and negative capacitance behavior are not unique to CCTO and may be expected in other leaky dielectrics whose resistance is low.

CX-5461 is a DNA G-quadruplex stabilizer with selective lethality in BRCA1/2 deficient tumours

PubMed Central

Xu, Hong; Di Antonio, Marco; McKinney, Steven; Mathew, Veena; Ho, Brandon; O'Neil, Nigel J.; Santos, Nancy Dos; Silvester, Jennifer; Wei, Vivien; Garcia, Jessica; Kabeer, Farhia; Lai, Daniel; Soriano, Priscilla; Banáth, Judit; Chiu, Derek S.; Yap, Damian; Le, Daniel D.; Ye, Frank B.; Zhang, Anni; Thu, Kelsie; Soong, John; Lin, Shu-chuan; Tsai, Angela Hsin Chin; Osako, Tomo; Algara, Teresa; Saunders, Darren N.; Wong, Jason; Xian, Jian; Bally, Marcel B.; Brenton, James D.; Brown, Grant W.; Shah, Sohrab P.; Cescon, David; Mak, Tak W.; Caldas, Carlos; Stirling, Peter C.; Hieter, Phil; Balasubramanian, Shankar; Aparicio, Samuel

2017-01-01

G-quadruplex DNAs form four-stranded helical structures and are proposed to play key roles in different cellular processes. Targeting G-quadruplex DNAs for cancer treatment is a very promising prospect. Here, we show that CX-5461 is a G-quadruplex stabilizer, with specific toxicity against BRCA deficiencies in cancer cells and polyclonal patient-derived xenograft models, including tumours resistant to PARP inhibition. Exposure to CX-5461, and its related drug CX-3543, blocks replication forks and induces ssDNA gaps or breaks. The BRCA and NHEJ pathways are required for the repair of CX-5461 and CX-3543-induced DNA damage and failure to do so leads to lethality. These data strengthen the concept of G4 targeting as a therapeutic approach, specifically for targeting HR and NHEJ deficient cancers and other tumours deficient for DNA damage repair. CX-5461 is now in advanced phase I clinical trial for patients with BRCA1/2 deficient tumours (Canadian trial, NCT02719977, opened May 2016). PMID:28211448

CX-5461 is a DNA G-quadruplex stabilizer with selective lethality in BRCA1/2 deficient tumours.

PubMed

Xu, Hong; Di Antonio, Marco; McKinney, Steven; Mathew, Veena; Ho, Brandon; O'Neil, Nigel J; Santos, Nancy Dos; Silvester, Jennifer; Wei, Vivien; Garcia, Jessica; Kabeer, Farhia; Lai, Daniel; Soriano, Priscilla; Banáth, Judit; Chiu, Derek S; Yap, Damian; Le, Daniel D; Ye, Frank B; Zhang, Anni; Thu, Kelsie; Soong, John; Lin, Shu-Chuan; Tsai, Angela Hsin Chin; Osako, Tomo; Algara, Teresa; Saunders, Darren N; Wong, Jason; Xian, Jian; Bally, Marcel B; Brenton, James D; Brown, Grant W; Shah, Sohrab P; Cescon, David; Mak, Tak W; Caldas, Carlos; Stirling, Peter C; Hieter, Phil; Balasubramanian, Shankar; Aparicio, Samuel

2017-02-17

G-quadruplex DNAs form four-stranded helical structures and are proposed to play key roles in different cellular processes. Targeting G-quadruplex DNAs for cancer treatment is a very promising prospect. Here, we show that CX-5461 is a G-quadruplex stabilizer, with specific toxicity against BRCA deficiencies in cancer cells and polyclonal patient-derived xenograft models, including tumours resistant to PARP inhibition. Exposure to CX-5461, and its related drug CX-3543, blocks replication forks and induces ssDNA gaps or breaks. The BRCA and NHEJ pathways are required for the repair of CX-5461 and CX-3543-induced DNA damage and failure to do so leads to lethality. These data strengthen the concept of G4 targeting as a therapeutic approach, specifically for targeting HR and NHEJ deficient cancers and other tumours deficient for DNA damage repair. CX-5461 is now in advanced phase I clinical trial for patients with BRCA1/2 deficient tumours (Canadian trial, NCT02719977, opened May 2016).

Current status and future trends of SO2 and NOx pollution during the 12th FYP period in Guiyang city of China

NASA Astrophysics Data System (ADS)

Tian, Hezhong; Qiu, Peipei; Cheng, Ke; Gao, Jiajia; Lu, Long; Liu, Kaiyun; Liu, Xingang

2013-04-01

In order to investigate the future trends of SO2 and NOx pollution in Guiyang city of China, the MM5/CALMET/CALPUFF modeling system is applied to assess the effects of air pollution improvement that would result from reduction targets for SO2 and NOx emissions during the 12th Five-Year Plan (2011-2015). Three scenarios are established for the objective year 2015 based on the reference emissions in base year 2010. Scenario analysis and modeling results show that emissions are projected to increase by 26.5% for SO2 and 138.0% for NOx in 2015 Business-As-Usual (BAU) relative to base year 2010, respectively, which will lead to a substantial worsening tendency of SO2 and NOx pollution. In comparison, both the 2015 Policy Reduction (PR) and 2015 Intensive Policy Reduction (IPR) scenarios would contribute to improve the urban air quality. Under 2015 PR scenario, the maximum annual average concentration of SO2 and NOx will reduce by 54.9% and 31.7%, respectively, relative to the year 2010, with only 2.1% of all individual gridded receptors exceed the national air quality standard limits; while the maximum annual average concentrations of SO2 and NOx can reduce further under 2015 IPR scenario and comply well with standards limits. In view of the technical feasibility and cost-effectiveness, the emission reduction targets set in the 2015 PR scenario are regarded as more reasonable in order to further improve the air quality in Guiyang during the 12th FYP period and a series of comprehensive countermeasures should be effectively implemented.

Enantioconvergent hydrolysis of racemic styrene oxide at high concentration by a pair of novel epoxide hydrolases into (R)-phenyl-1,2-ethanediol.

PubMed

Wang, Rui; Hu, Die; Zong, Xuncheng; Li, Jinping; Ding, Lei; Wu, Minchen; Li, Jianfang

2017-12-01

To prepare (R)-phenyl-1,2-ethanediol ((R)-PED) with high enantiomeric excess (ee p ) and yield from racemic styrene oxide (rac-SO) at high concentration by bi-enzymatic catalysis. The bi-enzymatic catalysis was designed for enantioconvergent hydrolysis of rac-SO by a pair of novel epoxide hydrolases (EHs), a Vigna radiata EH3 (VrEH3) and a variant (AuEH2 A250I ) of Aspergillus usamii EH2. The simultaneous addition mode of VrEH3 and AuEH2 A250I , exhibiting the highest average turnover frequency (aTOF) of 0.12 g h -1 g -1 , was selected, by which rac-SO (10 mM) was converted into (R)-PED with 92.6% ee p and 96.3% yield. Under the optimized reaction conditions: dry weight ratio 14:1 of VrEH3-expressing E. coli/vreh3 to AuEH2 A250I -expressing E. coli/Aueh2 A250I and reaction at 20 °C, rac-SO (10 mM) was completely hydrolyzed in 2.3 h, affording (R)-PED with 98% ee p . At the weight ratio 0.8:1 of rac-SO to two mixed dry cells, (R)-PED with 97.4% ee p and 98.7% yield was produced from 200 mM (24 mg/ml) rac-SO in 10.5 h. Enantioconvergent hydrolysis of rac-SO at high concentration catalyzed by both VrEH3 and AuEH2 A250I is an effective method for preparing (R)-PED with high ee p and yield.

7 CFR 29.12 - Terms defined.

Code of Federal Regulations, 2014 CFR

2014-01-01

... INSPECTION Regulations Definitions § 29.12 Terms defined. As used in this subpart and in all instructions... indicated meanings so assigned unless the context or subject matter otherwise requires. ...

7 CFR 29.12 - Terms defined.

Code of Federal Regulations, 2011 CFR

2011-01-01

... INSPECTION Regulations Definitions § 29.12 Terms defined. As used in this subpart and in all instructions... indicated meanings so assigned unless the context or subject matter otherwise requires. ...

7 CFR 29.12 - Terms defined.

Code of Federal Regulations, 2010 CFR

2010-01-01

... INSPECTION Regulations Definitions § 29.12 Terms defined. As used in this subpart and in all instructions... indicated meanings so assigned unless the context or subject matter otherwise requires. ...

7 CFR 29.12 - Terms defined.

Code of Federal Regulations, 2013 CFR

2013-01-01

... INSPECTION Regulations Definitions § 29.12 Terms defined. As used in this subpart and in all instructions... indicated meanings so assigned unless the context or subject matter otherwise requires. ...

7 CFR 29.12 - Terms defined.

Code of Federal Regulations, 2012 CFR

2012-01-01

... INSPECTION Regulations Definitions § 29.12 Terms defined. As used in this subpart and in all instructions... indicated meanings so assigned unless the context or subject matter otherwise requires. ...

Impact of data layouts on the efficiency of GPU-accelerated IDW interpolation.

PubMed

Mei, Gang; Tian, Hong

2016-01-01

This paper focuses on evaluating the impact of different data layouts on the computational efficiency of GPU-accelerated Inverse Distance Weighting (IDW) interpolation algorithm. First we redesign and improve our previous GPU implementation that was performed by exploiting the feature of CUDA dynamic parallelism (CDP). Then we implement three versions of GPU implementations, i.e., the naive version, the tiled version, and the improved CDP version, based upon five data layouts, including the Structure of Arrays (SoA), the Array of Structures (AoS), the Array of aligned Structures (AoaS), the Structure of Arrays of aligned Structures (SoAoS), and the Hybrid layout. We also carry out several groups of experimental tests to evaluate the impact. Experimental results show that: the layouts AoS and AoaS achieve better performance than the layout SoA for both the naive version and tiled version, while the layout SoA is the best choice for the improved CDP version. We also observe that: for the two combined data layouts (the SoAoS and the Hybrid), there are no notable performance gains when compared to other three basic layouts. We recommend that: in practical applications, the layout AoaS is the best choice since the tiled version is the fastest one among three versions. The source code of all implementations are publicly available.

Quantitative Structure--Activity Relationship (QSAR) for the Oxidation of Trace Organic Contaminants by Sulfate Radical.

PubMed

Xiao, Ruiyang; Ye, Tiantian; Wei, Zongsu; Luo, Shuang; Yang, Zhihui; Spinney, Richard

2015-11-17

The sulfate radical anion (SO4•–) based oxidation of trace organic contaminants (TrOCs) has recently received great attention due to its high reactivity and low selectivity. In this study, a meta-analysis was conducted to better understand the role of functional groups on the reactivity between SO4•– and TrOCs. The results indicate that compounds in which electron transfer and addition channels dominate tend to exhibit a faster second-order rate constants (kSO4•–) than that of H–atom abstraction, corroborating the SO4•– reactivity and mechanisms observed in the individual studies. Then, a quantitative structure activity relationship (QSAR) model was developed using a sequential approach with constitutional, geometrical, electrostatic, and quantum chemical descriptors. Two descriptors, ELUMO and EHOMO energy gap (ELUMO–EHOMO) and the ratio of oxygen atoms to carbon atoms (#O:C), were found to mechanistically and statistically affect kSO4•– to a great extent with the standardized QSAR model: ln kSO4•– = 26.8–3.97 × #O:C – 0.746 × (ELUMO–EHOMO). In addition, the correlation analysis indicates that there is no dominant reaction channel for SO4•– reactions with various structurally diverse compounds. Our QSAR model provides a robust predictive tool for estimating emerging micropollutants removal using SO4•– during wastewater treatment processes.

Empirical electronic polarizabilities: deviations from the additivity rule. I. M2+SO4·nH2O, blödite Na2M2+(SO4)2·4H2O, and kieserite-related minerals with sterically strained structures

NASA Astrophysics Data System (ADS)

Gagné, Olivier; Hawthorne, Frank; Shannon, Robert D.; Fischer, Reinhard X.

2017-09-01

Empirical electronic polarizabilities allow the prediction of total mineral polarizabilities and mean refractive indices of the vast majority of minerals and synthetic oxides. However, deviations from the valence-sum rule at cations in some minerals are associated with large deviations of observed from calculated total polarizabilities. We have identified several groups of minerals and compounds where deviations from the valence-sum rule at cations lead to polarizability deviations of 2-5%: M(SO4)·nH2O, n = 1-6, blödite-group minerals [Na2M2+(SO4)2·4H2O], and the kieserite-related minerals: isokite, panasqueiraite and tilasite. In these minerals, the environment of the M ions contains both O and H2O: Mg[O4(H2O)2] in kieserite, szmikite, and szomolnokite; Mg[O2(H2O)4] in starkeyite, ilesite, and rozenite, and Mg[(H2O)6] in hexahydrite. In compounds where the ligands are only H2O, deviations from the valence-sum rule at the M(H2O)6 groups are not accompanied by significant polarizability deviations. This is the case for epsomite, MgSO4·7H2O; bieberite, CoSO4·7H2O; goslarite, ZnSO4·7H2O, six silicofluorides, MSiF6·6H2O; eighteen Tutton's salts, M2M'(SO4)2·6H2O, where M = K, Rb, Cs and M' = Mg, Mn, Fe, Co, Ni, Cu, and Zn; and eleven MM'(SO4)2·12H2O alums, where M = Na, K, Rb and Cs, and M' = Al, Cr, Ga and In. This is also the case for the sulfates alunogen, Al2(SO4)3·17H2O and halotrichite, FeAl2(SO4)4·22H2O; three hydrated nitrates; one phosphate; three antimonates and two hydrated perchlorates. A possible explanation for this different behavior is that the bond-valence model treats O and H separately, whereas polarizability calculations treat the polarizability of the entire H2O molecule.

Epothilones as lead structures for the synthesis-based discovery of new chemotypes for microtubule stabilization.

PubMed

Feyen, Fabian; Cachoux, Frédéric; Gertsch, Jürg; Wartmann, Markus; Altmann, Karl-Heinz

2008-01-01

Epothilones are macrocyclic bacterial natural products with potent microtubule-stabilizing and antiproliferative activity. They have served as successful lead structures for the development of several clinical candidates for anticancer therapy. However, the structural diversity of this group of clinical compounds is rather limited, as their structures show little divergence from the original natural product leads. Our own research has explored the question of whether epothilones can serve as a basis for the development of new structural scaffolds, or chemotypes, for microtubule stabilization that might serve as a basis for the discovery of new generations of anticancer drugs. We have elaborated a series of epothilone-derived macrolactones whose overall structural features significantly deviate from those of the natural epothilone scaffold and thus define new structural families of microtubule-stabilizing agents. Key elements of our hypermodification strategy are the change of the natural epoxide geometry from cis to trans, the incorporation of a conformationally constrained side chain, the removal of the C3-hydroxyl group, and the replacement of C12 with nitrogen. So far, this approach has yielded analogs 30 and 40 that are the most advanced, the most rigorously modified, structures, both of which are potent antiproliferative agents with low nanomolar activity against several human cancer cell lines in vitro. The synthesis was achieved through a macrolactone-based strategy or a high-yielding RCM reaction. The 12-aza-epothilone ("azathilone" 40) may be considered a "non-natural" natural product that still retains most of the overall structural characteristics of a true natural product but is structurally unique, because it lies outside of the general scope of Nature's biosynthetic machinery for polyketide synthesis. Like natural epothilones, both 30 and 40 promote tubulin polymerization in vitro and at the cellular level induce cell cycle arrest in mitosis. These facts indicate that cancer cell growth inhibition by these compounds is based on the same mechanistic underpinnings as those for natural epothilones. Interestingly, the 9,10-dehydro analog of 40 is significantly less active than the saturated parent compound, which is contrary to observations for natural epothilones B or D. This may point to differences in the bioactive conformations of N-acyl-12-aza-epothilones like 40 and natural epothilones. In light of their distinct structural features, combined with an epothilone-like (and taxol-like) in vitro biological profile, 30 and 40 can be considered as representative examples of new chemotypes for microtubule stabilization. As such, they may offer the same potential for pharmacological differentiation from the original epothilone leads as various newly discovered microtubule-stabilizing natural products with macrolactone structures, such as laulimalide, peloruside, or dictyostatin.

46 CFR 12.25-35 - Apprentice engineers.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 1 2010-10-01 2010-10-01 false Apprentice engineers. 12.25-35 Section 12.25-35 Shipping... Department § 12.25-35 Apprentice engineers. (a) Persons enrolled in an apprentice engineer training program... evidence that they are so enrolled may be issued an endorsement as apprentice engineer and may be signed on...

46 CFR 12.25-35 - Apprentice engineers.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 1 2011-10-01 2011-10-01 false Apprentice engineers. 12.25-35 Section 12.25-35 Shipping... Department § 12.25-35 Apprentice engineers. (a) Persons enrolled in an apprentice engineer training program... evidence that they are so enrolled may be issued an endorsement as apprentice engineer and may be signed on...

46 CFR 12.25-35 - Apprentice engineers.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 1 2013-10-01 2013-10-01 false Apprentice engineers. 12.25-35 Section 12.25-35 Shipping... Department § 12.25-35 Apprentice engineers. (a) Persons enrolled in an apprentice engineer training program... evidence that they are so enrolled may be issued an endorsement as apprentice engineer and may be signed on...

46 CFR 12.25-35 - Apprentice engineers.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 1 2012-10-01 2012-10-01 false Apprentice engineers. 12.25-35 Section 12.25-35 Shipping... Department § 12.25-35 Apprentice engineers. (a) Persons enrolled in an apprentice engineer training program... evidence that they are so enrolled may be issued an endorsement as apprentice engineer and may be signed on...

Crystal-structure analysis of four mineral samples of anhydrite, CaSO[subscript 4], using synchrotron high-resolution powder X-ray diffraction data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antao, Sytle M.

2014-05-28

The crystal structures of four samples of anhydrite, CaSO{sub 4}, were obtained by Rietveld refinements using synchrotron high-resolution powder X-ray diffraction (HRPXRD) data and space group Amma. As an example, for one sample of anhydrite from Hants County, Nova Scotia, the unit-cell parameters are a = 7.00032(2), b = 6.99234(1), c = 6.24097(1) {angstrom}, and V = 305.487(1) {angstrom}{sup 3} with a > b. The eight-coordinated Ca atom has an average distance of 2.4667(4) {angstrom}. The tetrahedral SO{sub 4} group has two independent S-O distances of 1.484(1) to O1 and 1.478(1) {angstrom} to O2 and an average distancemore » of 1.4810(5) {angstrom}. The three independent O-S-O angles [108.99(8) x 1, 110.38(3) x 4, 106.34(9){sup o} x 1; average [6] = 109.47(2){sup o}] and S-O distances indicate that the geometry of the SO{sub 4} group is quite distorted in anhydrite. The four anhydrite samples have structural trends where the a, b, and c unit-cell parameters increase linearly with increasing unit-cell volume, V, and their average and distances are nearly constant. The grand mean = 2.4660(2) {angstrom}, and grand mean = 1.4848(3) {angstrom}, the latter is longer than 1.480(1) {angstrom} in celestite, SrSO{sub 4}, as expected.« less

The effect of bevacizumab for anterior segment neovascularization after silicone oil removal in eyes with previous vitreoretinal surgery.

PubMed

Batman, C; Ozdamar, Y

2010-07-01

To report the outcomes of the use of intracameral bevacizumab for iris neovascularization occurring after silicone oil (SO) removal in eyes undergoing vitreoretinal surgery (VRS). This study included 12 eyes that had iris neovascularization after SO removal. The clinical outcomes of 12 eyes after intravitreal bevacizumab injection were reviewed. There were eight men and four women with an average age of 41.58+/-12.68 years. All eyes had VRS for various vitreoretinal diseases. After the mean follow-up period of 9.7+/-5.3 months, SO removal was performed. Then, the patients were followed for more than 2 months and detailed retinal examinations and intraocular pressure (IOP) were normal during this period, but rubeosis iridis (RI) developed. RI was treated with 1 dose of 1.25 mg bevacizumab into the anterior chamber. After a mean follow-up period of 4.8+/-2.2 months, the regression of iris neovacularization was detected and IOP was below 21 mmHg in all eyes. Anterior segment neovascularization (ASNV) may develop through various mechanisms in patients with VRS after SO removal, and anterior chamber injection of bevacizumab may lead to regression of ASNV.

Spinal Orthoses: The Crucial Role of Comfort on Compliance of Wearing - Monocentric Prospective Pilot Study of Randomized Cross-Over Design.

PubMed

Herget, G W; Patermann, S; Strohm, P C; Zwingmann, J; Eichelberger, P; Südkamp, N P; Hirschmüller, A

2017-01-01

PURPOSE OF THE STUDY Various spine disorders are regularly treated by orthoses, and success of treatment depends on wearing these devices. In this study we examined the compliance, wear comfort, subjective stabilization and side effects associated with spinal orthoses using an individualized questionnaire and the Compact Short Form-12 Health Survey (SF-12). MATERIAL AND METHODS In this prospective pilot study of randomized cross-over design, twelve healthy volunteers with a mean age of 31.2 years wore three different types of orthoses, each for one week: A hyperextension brace (HB), a custom-made semirigid orthosis (SO) and a custom-made rigid orthosis (RO). The daily duration of wearing the orthosis was defined as primary endpoint; contentment was measured using an individualized questionnaire and the standardized SF-12. RESULTS In the study population calculated probability of wearing the HB and RO was between 0.2 und 38.5% (95% confidence interval). No volunteer wore the SO orthosis for the predefined time. The SO and RO each displayed high subjective stabilization, while the RO was more often associated with side effects like skin pressure marks than the SO. The need for rework due to discomfort was mainly necessary with the RO. We observed no substantial differences in feeling compression and sweating. Noteworthy, eight of 12 subjects complained of uncomfortable sternal pressure due to the upper pad of the HB. The SF-12: scores ranged from 52.1 to 48.6 on the physical (PCS), and from 53.7 to 50.8 on the mental component score (MCS), demonstrating an influence on QoL. DISCUSSION AND CONCLUSIONS The design as well as the orthosis itself influence the compliance of wearing and exert a moderate negative, but acceptable impact on QoL. The SO appeared to correlate with the best overall compromise between comfort and subjective stabilization. Further investigations are necessary in patients with spinal diseases, for whom the effect of orthosis wearing may surpass the potential discomfort. Key words: thoracolumbar spine, orthoses, SF-12 - Quality of Life - QoL, comfort, compliance.

Proceedings of the Annual Acquisition Research Symposium (7th), Acquistion Research: Creating Synergy for Informed Change 12-13 May 2010. Volume 1

DTIC Science & Technology

2010-04-30

be challenged since there will be so much more information immediately available about emerging systems. So, how can PMs once and for all silence the...obpb^o`e=pvjmlpfrj== tbakbpa^v=pbppflkp== slirjb=f= Acquisition Research Creating Synergy for Informed Change May 12 - 13, 2010 Published: 30...April 2010 Report Documentation Page Form ApprovedOMB No. 0704-0188 Public reporting burden for the collection of information is estimated to

HIGH-RESOLUTION FOURIER-TRANSFORM MICROWAVE SPECTROSCOPY OF METHYL- AND DIMETHYLNAPTHALENES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schnitzler, Elijah G.; Zenchyzen, Brandi L. M.; Jäger, Wolfgang, E-mail: wolfgang.jaeger@ualberta.ca

High-resolution pure rotational spectra of four alkylnaphthalenes were measured in the range of 6–15 GHz using a molecular-beam Fourier-transform microwave spectrometer. Both a- and b-type transitions were observed for 1-methylnaphthalene (1-MN), 1,2-dimethylnaphthalene (1,2-DMN), and 1,3-dimethylnaphthalene (1,3-DMN); only a-type transitions were observed for 2-methylnaphthalene (2-MN). Geometry optimization and vibrational analysis calculations at the B3LYP/6-311++G(d,p) level of theory aided in the assignments of the spectra and the characterization of the structures. Differences between the experimental and predicted rotational constants are small, and they can be attributed in part to low-lying out-of-plane vibrations, which distort the alkylnaphthalenes out of their equilibrium geometries. Splittingsmore » of rotational lines due to methyl internal rotation were observed in the spectra of 2-MN, 1,2-DMN, and 1,3-DMN, and allowed for the determination of the barriers to methyl internal rotation, which are compared to values from density functional theory calculations. All four species are moderately polar, so they are candidate species for detection by radio astronomy, by targeting the transition frequencies reported here.« less

Effects of Victimization and Violence on Suicidal Ideation and Behaviors Among Sexual Minority and Heterosexual Adolescents

PubMed Central

Everett, Bethany G.; Heath, Ryan D.; Elsaesser, Caitlin E.; Neilands, Torsten B.

2016-01-01

Abstract Purpose: Sexual minority youth (SMY) are at higher risk for victimization and suicide than are heterosexual youth (HY). Relatively little research has examined which types of victimization are most closely linked to suicide, which is necessary to develop targeted prevention interventions. The present study was conducted to address this deficit. Methods: The data come from the 2011 Chicago Youth Risk Behavior Survey (n = 1,907). Structural equation modeling (SEM) in Mplus evaluated the direct, indirect, and total effects of sexual orientation on a latent indicator of suicidal ideation and behaviors via seven types of victimization. Four indicators of victimization were school-specific (e.g., harassment due to sexual orientation or gender identity (SO/GID), bullying, threatened or injured with a weapon, and skipping school due to safety concerns), and three indicators assessed other types of victimization (e.g., electronic bullying, intimate partner violence, and sexual abuse). Results: Thirteen percent of youth were classified as SMY. Significantly more SMY than HY reported suicidal ideation (27.95% vs. 13.64%), a suicide plan (22.78% vs. 12.36%), and at least one suicide attempt (29.92% vs. 12.43%) in the past year (all P < .001). A greater percentage of SMY reported SO/GID-related harassment, skipping school, electronic bullying, and sexual abuse. Sexual orientation was not directly related to suicidal ideation and behaviors in SEM. Rather, SMY's elevated risk of suicidality functioned indirectly through two forms of school-based victimization: being threatened or injured with a weapon (B = .19, SE = .09, P ≤ .05) and experiencing SO/GID-specific harassment (B = .40, SE = .15, P ≤ .01). There also was a trend for SMY to skip school as a strategy to reduce suicide risk. Conclusion: Although SMY experience higher rates of victimization than do HY, school-based victimization that involves weapons or is due to one's SO/GID appear to be the most deleterious. That SMY may skip school to reduce their risk of suicidal ideation and behaviors is problematic, and schools should be encouraged to enact and enforce policies that explicitly protect SMY from victimization. PMID:26789401

Effects of Victimization and Violence on Suicidal Ideation and Behaviors Among Sexual Minority and Heterosexual Adolescents.

PubMed

Bouris, Alida; Everett, Bethany G; Heath, Ryan D; Elsaesser, Caitlin E; Neilands, Torsten B

2016-04-01

Sexual minority youth (SMY) are at higher risk for victimization and suicide than are heterosexual youth (HY). Relatively little research has examined which types of victimization are most closely linked to suicide, which is necessary to develop targeted prevention interventions. The present study was conducted to address this deficit. The data come from the 2011 Chicago Youth Risk Behavior Survey (n = 1,907). Structural equation modeling (SEM) in Mplus evaluated the direct, indirect, and total effects of sexual orientation on a latent indicator of suicidal ideation and behaviors via seven types of victimization. Four indicators of victimization were school-specific (e.g., harassment due to sexual orientation or gender identity (SO/GID), bullying, threatened or injured with a weapon, and skipping school due to safety concerns), and three indicators assessed other types of victimization (e.g., electronic bullying, intimate partner violence, and sexual abuse). Thirteen percent of youth were classified as SMY. Significantly more SMY than HY reported suicidal ideation (27.95% vs. 13.64%), a suicide plan (22.78% vs. 12.36%), and at least one suicide attempt (29.92% vs. 12.43%) in the past year (all P < .001). A greater percentage of SMY reported SO/GID-related harassment, skipping school, electronic bullying, and sexual abuse. Sexual orientation was not directly related to suicidal ideation and behaviors in SEM. Rather, SMY's elevated risk of suicidality functioned indirectly through two forms of school-based victimization: being threatened or injured with a weapon (B = .19, SE = .09, P ≤ .05) and experiencing SO/GID-specific harassment (B = .40, SE = .15, P ≤ .01). There also was a trend for SMY to skip school as a strategy to reduce suicide risk. Although SMY experience higher rates of victimization than do HY, school-based victimization that involves weapons or is due to one's SO/GID appear to be the most deleterious. That SMY may skip school to reduce their risk of suicidal ideation and behaviors is problematic, and schools should be encouraged to enact and enforce policies that explicitly protect SMY from victimization.

Structure of human Aichi virus and implications for receptor binding.

PubMed

Zhu, Ling; Wang, Xiangxi; Ren, Jingshan; Kotecha, Abhay; Walter, Thomas S; Yuan, Shuai; Yamashita, Teruo; Tuthill, Tobias J; Fry, Elizabeth E; Rao, Zihe; Stuart, David I

2016-09-05

Aichi virus (AiV), an unusual and poorly characterized picornavirus, classified in the genus Kobuvirus, can cause severe gastroenteritis and deaths in children below the age of five years, especially in developing countries 1,2 . The seroprevalence of AiV is approximately 60% in children under the age of ten years and reaches 90% later in life 3,4 . There is no available vaccine or effective antiviral treatment. Here, we describe the structure of AiV at 3.7 Å. This first high-resolution structure for a kobuvirus is intermediate between those of the enteroviruses and cardioviruses, with a shallow, narrow depression bounded by the prominent VP0 CD loops (linking the C and D strands of the β-barrel), replacing the depression known as the canyon, frequently the site of receptor attachment in enteroviruses. VP0 is not cleaved to form VP2 and VP4, so the 'VP2' β-barrel structure is complemented with a unique extended structure on the inside of the capsid. On the outer surface, a polyproline helix structure, not seen previously in picornaviruses is present at the C terminus of VP1, a position where integrin binding motifs are found in some other picornaviruses. A peptide corresponding to this polyproline motif somewhat attenuates virus infectivity, presumably blocking host-cell attachment. This may guide cellular receptor identification.

The A{sup 2+}Mn{sub 5}(SO{sub 4}){sub 6} family of triangular lattice, ferrimagnetic sulfates

DOE Office of Scientific and Technical Information (OSTI.GOV)

West, D.V., E-mail: barelytone@gmail.co; McQueen, T.M.; Posen, I.D.

2009-06-15

A new family of anhydrous sulfates, A{sup 2+}Mn{sub 5}(SO{sub 4}){sub 6} (A=Pb, Ba, Sr) is reported. The crystal structures of PbMn{sub 5}(SO{sub 4}){sub 6} and SrMn{sub 5}(SO{sub 4}){sub 6} are solved by powder X-ray and neutron diffraction. BaMn{sub 5}(SO{sub 4}){sub 6} is isostructural. PbMn{sub 5}(SO{sub 4}){sub 6} crystallizes with P3-bar symmetry and unit cell parameters of a=14.551(1) A and c=7.535(1) A. The structure has rich features, including dimers of face-sharing MnO{sub 6} octahedra, and two complementary triangular layers of Mn atoms. All compounds undergo a magnetic ordering transition at 10 K, below which, the magnetic susceptibility of the compounds variesmore » systematically with the radius of the non-magnetic cation. Low temperature neutron diffraction shows that the complementary triangular layers result in a ferrimagnet with a net moment corresponding to one high spin Mn{sup 2+} per unit cell, correlating well with the magnetization data. The non-magnetic variant PbMg{sub 5}(SO{sub 4}){sub 6} is also reported. - Graphical abstract: A new family sulfates, A{sup 2+}Mn{sub 5}(SO{sub 4}){sub 6} (A=Pb, Ba, Sr) is reported. Structures are solved by powder neutron diffraction. PbMn{sub 5}(SO{sub 4}){sub 6} is trigonal with lattice parameters of a=14.551(1) A and c=7.535(1) A. The structure has dimers of face-sharing MnO{sub 6} octahedra, and two complementary triangular layers of Mn atoms that result in a ferrimagnet. All compounds magnetically order at 10 K. Low field susceptibility varies systematically with non-magnetic cation radius.« less

Vibrational Analysis of the SiCN tilde{X} ^2Π System

NASA Astrophysics Data System (ADS)

Fukushima, Masaru; Ishiwata, Takashi

2016-06-01

The laser induced fluorescence ( LIF ) spectrum of the tilde{A} 2Δ - tilde{X} ^Π transition was obtained for SiCN generated by laser ablation under supersonic free jet expansion. The vibrational structure of the dispersed fluorescence ( DF ) spectra from single vibronic levels ( SVL's ) was analyzed by numerical diagonalization procedure, in which Renner-Teller ( R-T ), anhamonicity, spin-orbit ( SO ), Herzberg-Teller ( H-T ), Fermi, and Sears interactions have been considered, where the Sears resonance is a second-order interaction combined from SO and H-T interactions with Δ K = ±1, Δ Σ = ∓1, and Δ P = 0. Four vibronic levels, (01^10) ; μ ; Σ1/2(-), κ ; Σ1/2(+), (02^00) ; μ and κ ; Π1/2, are almost closed within the four basis functions by R-T and Sears interactions ( i.e. the four-by-four transformation matrix below is close to ortho-normal ); ( |(01^10) ; μ ; ^2Σ(-)rangle |(01^10) ; κ ; ^2Σ(+)rangle |(02^00) ; μ ; ^2Π1/2rangle |(02^00) ; κ ; ^2Π1/2rangle ) ( 0.9 & -0.4 & 0.0 & 0.0 0.4 & 0.8 & 0.3 & -0.2 0.2 & 0.4 & -0.8 & 0.4 0.0 & 0.0 & -0.5 & -0.8 ) ( | - rangle | +1/2 rangle ; | 0; 1, +1 rangle | + rangle | +1/2 rangle ; | 0; 1, -1 rangle | + rangle | -1/2 rangle ; | +1; 2, 0 rangle | - rangle | -1/2 rangle ; | +1; 2, +2 rangle ), where | Λ rangle | Σ rangle | K; v_2, l rangle = | - rangle | +1/2 rangle | 0; 1, +1 rangle etc. are basis functions of the vibronic Hamiltonian for the numerical diagonalization, and | Λ rangle, | Σ rangle, and | K; v_2, l rangle are basis functions of electronic, electron spin, and two dimensional harmonic oscillator, respectively. if0 The two levels, (01^10) ; κ ; Σ1/2(+) and (02^00) ; μ ; Π1/2, with Δ K = ±1 and Δ P = 0, show typical example of Sears resonance with an almost one-to-one mixing; ( |(01^10) ; κ ; ^2Σ(+)rangle |(02^00) ; μ ; ^2Π1/2rangle ) ( 0.8 & 0.3 0.4 & -0.8 ) ( | + rangle | +1/2 rangle ; | 0; 1, -1 rangle | + rangle | -1/2 rangle ; | +1; 2, 0 rangle ) ; + ; ( 0.4 & -0.2 0.2 & 0.4 ) ( | - rangle | +1/2 rangle ; | 0; 1, +1 rangle | - rangle | -1/2 rangle ; | +1; 2, +2 rangle ) ; , where the off-diagonal terms are caused by Sears resonance, while the diagonals are came from R-T mostly. The mixing coefficients of the two vibronic levels agree with those obtained from computational studies The two levels among the four above, (01^10) ; κ ; Σ1/2(+) and (02^00) ; μ ; Π1/2, with Δ K = ±1 and Δ P = 0, show typical example of Sears resonance with an almost one-to-one mixing. Even for levels lying at ˜ 1,000 cm-1, some of them are mixed heavily and widely with several levels, and their vibrational quantum numbers are thus meaningless. V. Brites, A. O. Mitrushchenkov, and C. Léonard, J. Chem. Phys. 138, 104311 (2013); C. Léonard, Private communication.

Sulfur Dioxide Enhances Endogenous Hydrogen Sulfide Accumulation and Alleviates Oxidative Stress Induced by Aluminum Stress in Germinating Wheat Seeds

PubMed Central

Zhu, Dong-Bo; Hu, Kang-Di; Guo, Xi-Kai; Liu, Yong; Hu, Lan-Ying; Li, Yan-Hong; Wang, Song-Hua; Zhang, Hua

2015-01-01

Aluminum ions are especially toxic to plants in acidic soils. Here we present evidences that SO2 protects germinating wheat grains against aluminum stress. SO2 donor (NaHSO3/Na2SO3) pretreatment at 1.2 mM reduced the accumulation of superoxide anion, hydrogen peroxide, and malondialdehyde, enhanced the activities of guaiacol peroxidase, catalase, and ascorbate peroxidase, and decreased the activity of lipoxygenase in germinating wheat grains exposed to Al stress. We also observed higher accumulation of hydrogen sulfide (H2S) in SO2-pretreated grain, suggesting the tight relation between sulfite and sulfide. Wheat grains geminated in water for 36 h were pretreated with or without 1 mM SO2 donor for 12 h prior to exposure to Al stress for 48 h and the ameliorating effects of SO2 on wheat radicles were studied. SO2 donor pretreatment reduced the content of reactive oxygen species, protected membrane integrity, and reduced Al accumulation in wheat radicles. Gene expression analysis showed that SO2 donor pretreatment decreased the expression of Al-responsive genes TaWali1, TaWali2, TaWali3, TaWali5, TaWali6, and TaALMT1 in radicles exposed to Al stress. These results suggested that SO2 could increase endogenous H2S accumulation and the antioxidant capability and decrease endogenous Al content in wheat grains to alleviate Al stress. PMID:26078810

Weather resistance of CaSO4 ṡ 1/2H2O-based sand-fixation material

NASA Astrophysics Data System (ADS)

Liu, Xin; Tie, Shengnian

2017-07-01

Searching for an economical and effective sand-fixing material and technology is of great importance in Northwest China. This paper described the use of a semihydrated gypsum-(CaSO4 ṡ 1/2H2O-)based composite as a sand-fixing material. Its morphology and composition were characterized by SEM, and its water resistance, freezing-thawing resistance and wind erosion resistance were tested in the field. The results indicated that semihydrated gypsum-(CaSO4 ṡ 1/2H2O-)based sand-fixing composite has good water resistance and water-holding capacity. Its strength is maintained at 1.42 MPa after 50 freezing and thawing cycles, and its wind erosion increases with increasing wind speed and slope. Its compressive strength starts to decrease after nine months of field tests with no change in appearance, but it still satisfies the requirements of fixation technology. This sand-fixing material should have wide application owing to its good weather resistance.

Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms.

PubMed

Lindquist, Beth A; Takeshita, Tyler Y; Dunning, Thom H

2016-05-05

Ozone (O3) and sulfur dioxide (SO2) are valence isoelectronic species, yet their properties and reactivities differ dramatically. In particular, O3 is highly reactive, whereas SO2 is chemically relatively stable. In this paper, we investigate serial addition of hydrogen atoms to both the terminal atoms of O3 and SO2 and to the central atom of these species. It is well-known that the terminal atoms of O3 are much more amenable to bond formation than those of SO2. We show that the differences in the electronic structure of the π systems in the parent triatomic species account for the differences in the addition of hydrogen atoms to the terminal atoms of O3 and SO2. Further, we find that the π system in SO2, which is a recoupled pair bond dyad, facilitates the addition of hydrogen atoms to the sulfur atom, resulting in stable HSO2 and H2SO2 species.

Multi-Higgs doublet models: physical parametrization, sum rules and unitarity bounds

NASA Astrophysics Data System (ADS)

Bento, Miguel P.; Haber, Howard E.; Romão, J. C.; Silva, João P.

2017-11-01

If the scalar sector of the Standard Model is non-minimal, one might expect multiple generations of the hypercharge-1/2 scalar doublet analogous to the generational structure of the fermions. In this work, we examine the structure of a Higgs sector consisting of N Higgs doublets (where N ≥ 2). It is particularly convenient to work in the so-called charged Higgs basis, in which the neutral Higgs vacuum expectation value resides entirely in the first Higgs doublet, and the charged components of remaining N - 1 Higgs doublets are mass-eigenstate fields. We elucidate the interactions of the gauge bosons with the physical Higgs scalars and the Goldstone bosons and show that they are determined by an N × 2 N matrix. This matrix depends on ( N - 1)(2 N - 1) real parameters that are associated with the mixing of the neutral Higgs fields in the charged Higgs basis. Among these parameters, N - 1 are unphysical (and can be removed by rephasing the physical charged Higgs fields), and the remaining 2( N - 1)2 parameters are physical. We also demonstrate a particularly simple form for the cubic interaction and some of the quartic interactions of the Goldstone bosons with the physical Higgs scalars. These results are applied in the derivation of Higgs coupling sum rules and tree-level unitarity bounds that restrict the size of the quartic scalar couplings. In particular, new applications to three Higgs doublet models with an order-4 CP symmetry and with a Z_3 symmetry, respectively, are presented.

7 CFR 1219.12 - Hass avocado.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 7 Agriculture 10 2010-01-01 2010-01-01 false Hass avocado. 1219.12 Section 1219.12 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS... Secretary, is so similar to the Hass variety avocado as to be indistinguishable to consumers in fresh form...

50 CFR 11.12 - Petition for relief.

Code of Federal Regulations, 2010 CFR

2010-10-01

..., POSSESSION, TRANSPORTATION, SALE, PURCHASE, BARTER, EXPORTATION, AND IMPORTATION OF WILDLIFE AND PLANTS CIVIL PROCEDURES Assessment Procedure § 11.12 Petition for relief. If the respondent so chooses he may ask that no...

50 CFR 11.12 - Petition for relief.

Code of Federal Regulations, 2011 CFR

2011-10-01

..., POSSESSION, TRANSPORTATION, SALE, PURCHASE, BARTER, EXPORTATION, AND IMPORTATION OF WILDLIFE AND PLANTS CIVIL PROCEDURES Assessment Procedure § 11.12 Petition for relief. If the respondent so chooses he may ask that no...

Effect of spin-orbit interactions on the structural stability, thermodynamic properties, and transport properties of lead under pressure

NASA Astrophysics Data System (ADS)

Smirnov, N. A.

2018-03-01

The paper investigates the role of spin-orbit interaction in the prediction of structural stability, lattice dynamics, elasticity, thermodynamic and transport properties (electrical resistivity and thermal conductivity) of lead under pressure with the FP-LMTO (full-potential linear-muffin-tin orbital) method for the first-principles band structure calculations. Our calculations were carried out for three polymorphous lead modifications (fcc, hcp, and bcc) in generalized gradient approximation with the exchange-correlation functional PBEsol. They suggest that compared to the scalar-relativistic calculation, the account for the SO effects insignificantly influences the compressibility of Pb. At the same time, in the calculation of phonon spectra and transport properties, the role of SO interaction is important, at least, for P ≲150 GPa. At higher pressures, the contribution from SO interaction reduces but not vanishes. As for the relative structural stability, our studies show that SO effects influence weakly the pressure of the fcc →hcp transition and much higher the pressure of the hcp →bcc transition.

An Analysis of Rich Cluster Redshift Survey Data for Large Scale Structure Studies

NASA Astrophysics Data System (ADS)

Slinglend, K.; Batuski, D.; Haase, S.; Hill, J.

1994-12-01

The results from the COBE satellite show the existence of structure on scales on the order of 10% or more of the horizon scale of the universe. Rich clusters of galaxies from Abell's catalog show evidence of structure on scales of 100 Mpc and may hold the promise of confirming structure on the scale of the COBE result. However, many Abell clusters have zero or only one measured redshift, so present knowledge of their three dimensional distribution has quite large uncertainties. The shortage of measured redshifts for these clusters may also mask a problem of projection effects corrupting the membership counts for the clusters. Our approach in this effort has been to use the MX multifiber spectrometer on the Steward 2.3m to measure redshifts of at least ten galaxies in each of 80 Abell cluster fields with richness class R>= 1 and mag10 <= 16.8 (estimated z<= 0.12) and zero or one measured redshifts. This work will result in a deeper, more complete (and reliable) sample of positions of rich clusters. Our primary intent for the sample is for two-point correlation and other studies of the large scale structure traced by these clusters in an effort to constrain theoretical models for structure formation. We are also obtaining enough redshifts per cluster so that a much better sample of reliable cluster velocity dispersions will be available for other studies of cluster properties. To date, we have collected such data for 64 clusters, and for most of them, we have seven or more cluster members with redshifts, allowing for reliable velocity dispersion calculations. Velocity histograms and stripe density plots for several interesting cluster fields are presented, along with summary tables of cluster redshift results. Also, with 10 or more redshifts in most of our cluster fields (30({') } square, just about an `Abell diameter' at z ~ 0.1) we have investigated the extent of projection effects within the Abell catalog in an effort to quantify and understand how this may effect the Abell sample.

Algebraic special functions and SO(3,2)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Celeghini, E., E-mail: celeghini@fi.infn.it; Olmo, M.A. del, E-mail: olmo@fta.uva.es

2013-06-15

A ladder structure of operators is presented for the associated Legendre polynomials and the sphericas harmonics. In both cases these operators belong to the irreducible representation of the Lie algebra so(3,2) with quadratic Casimir equals to −5/4. As both are also bases of square-integrable functions, the universal enveloping algebra of so(3,2) is thus shown to be homomorphic to the space of linear operators acting on the L{sup 2} functions defined on (−1,1)×Z and on the sphere S{sup 2}, respectively. The presence of a ladder structure is suggested to be the general condition to obtain a Lie algebra representation defining inmore » this way the “algebraic special functions” that are proposed to be the connection between Lie algebras and square-integrable functions so that the space of linear operators on the L{sup 2} functions is homomorphic to the universal enveloping algebra. The passage to the group, by means of the exponential map, shows that the associated Legendre polynomials and the spherical harmonics support the corresponding unitary irreducible representation of the group SO(3,2). -- Highlights: •The algebraic ladder structure is constructed for the associated Legendre polynomials (ALP). •ALP and spherical harmonics support a unitary irreducible SO(3,2)-representation. •A ladder structure is the condition to get a Lie group representation defining “algebraic special functions”. •The “algebraic special functions” connect Lie algebras and L{sup 2} functions.« less

Li2 B12 and Li3 B12 : Prediction of the Smallest Tubular and Cage-like Boron Structures.

PubMed

Dong, Xue; Jalife, Said; Vásquez-Espinal, Alejandro; Ravell, Estefanía; Pan, Sudip; Cabellos, José Luis; Liang, Wei-Yan; Cui, Zhong-Hua; Merino, Gabriel

2018-04-16

An intriguing structural transition from the quasi-planar form of B 12 cluster upon the interaction with lithium atoms is reported. High-level computations show that the lowest energy structures of LiB 12 , Li 2 B 12 , and Li 3 B 12 have quasi-planar (C s ), tubular (D 6d ), and cage-like (C s ) geometries, respectively. The energetic cost of distorting the B 12 quasi-planar fragment is overcompensated by an enhanced electrostatic interaction between the Li cations and the tubular or cage-like B 12 fragments, which is the main reason of such drastic structural changes, resulting in the smallest tubular (Li 2 B 12 ) and cage-like (Li 3 B 12 ) boron structures reported to date. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Functional Characterization of CsBGlu12, a β-Glucosidase from Crocus sativus, Provides Insights into Its Role in Abiotic Stress through Accumulation of Antioxidant Flavonols.

PubMed

Baba, Shoib Ahmad; Vishwakarma, Ram A; Ashraf, Nasheeman

2017-03-17

Glycosylation and deglycosylation are impressive mechanisms that allow plants to regulate the biological activity of an array of secondary metabolites. Although glycosylation improves solubility and renders the metabolites suitable for transport and sequestration, deglycosylation activates them to carry out biological functions. Herein, we report the functional characterization of Cs BGlu12, a β-glucosidase from Crocus sativus. Cs BGlu12 has a characteristic glucoside hydrolase 1 family (α/β) 8 triose-phosphate isomerase (TIM) barrel structure with a highly conserved active site. In vitro enzyme activity revealed that Cs BGlu12 catalyzes the hydrolysis of flavonol β-glucosides and cello-oligosaccharides. Site-directed mutagenesis of any of the two conserved catalytic glutamic acid residues (Glu 200 and Glu 414 ) of the active site completely abolishes the β-glucosidase activity. Transcript analysis revealed that Csbglu12 is highly induced in response to UV-B, dehydration, NaCl, methyl jasmonate, and abscisic acid treatments indicating its possible role in plant stress response. Transient overexpression of Cs BGlu12 leads to the accumulation of antioxidant flavonols in Nicotiana benthamiana and confers tolerance to abiotic stresses. Antioxidant assays indicated that accumulation of flavonols alleviated the accretion of reactive oxygen species during abiotic stress conditions. β-Glucosidases are known to play a role in abiotic stresses, particularly dehydration through abscisic acid; however, their role through accumulation of reactive oxygen species (ROS) scavenging flavonols has not been established. Furthermore, only one β-glucosidase 12 homolog has been characterized so far. Therefore, this work presents an important report on characterization of Cs BGlu12 and its role in abiotic stress through ROS scavenging. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

Functional Characterization of CsBGlu12, a β-Glucosidase from Crocus sativus, Provides Insights into Its Role in Abiotic Stress through Accumulation of Antioxidant Flavonols*

PubMed Central

Baba, Shoib Ahmad; Vishwakarma, Ram A.; Ashraf, Nasheeman

2017-01-01

Glycosylation and deglycosylation are impressive mechanisms that allow plants to regulate the biological activity of an array of secondary metabolites. Although glycosylation improves solubility and renders the metabolites suitable for transport and sequestration, deglycosylation activates them to carry out biological functions. Herein, we report the functional characterization of CsBGlu12, a β-glucosidase from Crocus sativus. CsBGlu12 has a characteristic glucoside hydrolase 1 family (α/β)8 triose-phosphate isomerase (TIM) barrel structure with a highly conserved active site. In vitro enzyme activity revealed that CsBGlu12 catalyzes the hydrolysis of flavonol β-glucosides and cello-oligosaccharides. Site-directed mutagenesis of any of the two conserved catalytic glutamic acid residues (Glu200 and Glu414) of the active site completely abolishes the β-glucosidase activity. Transcript analysis revealed that Csbglu12 is highly induced in response to UV-B, dehydration, NaCl, methyl jasmonate, and abscisic acid treatments indicating its possible role in plant stress response. Transient overexpression of CsBGlu12 leads to the accumulation of antioxidant flavonols in Nicotiana benthamiana and confers tolerance to abiotic stresses. Antioxidant assays indicated that accumulation of flavonols alleviated the accretion of reactive oxygen species during abiotic stress conditions. β-Glucosidases are known to play a role in abiotic stresses, particularly dehydration through abscisic acid; however, their role through accumulation of reactive oxygen species (ROS) scavenging flavonols has not been established. Furthermore, only one β-glucosidase 12 homolog has been characterized so far. Therefore, this work presents an important report on characterization of CsBGlu12 and its role in abiotic stress through ROS scavenging. PMID:28154174

Phage-induced lysis enhances biofilm formation in Shewanella oneidensis MR-1

PubMed Central

Gödeke, Julia; Paul, Kristina; Lassak, Jürgen; Thormann, Kai M

2011-01-01

Shewanella oneidensis MR-1 is capable of forming highly structured surface-attached communities. By DNase I treatment, we demonstrated that extracellular DNA (eDNA) serves as a structural component in all stages of biofilm formation under static and hydrodynamic conditions. We determined whether eDNA is released through cell lysis mediated by the three prophages LambdaSo, MuSo1 and MuSo2 that are harbored in the genome of S. oneidensis MR-1. Mutant analyses and infection studies revealed that all three prophages may individually lead to cell lysis. However, only LambdaSo and MuSo2 form infectious phage particles. Phage release and cell lysis already occur during early stages of static incubation. A mutant devoid of the prophages was significantly less prone to lysis in pure culture. In addition, the phage-less mutant was severely impaired in biofilm formation through all stages of development, and three-dimensional growth occurred independently of eDNA as a structural component. Thus, we suggest that in S. oneidensis MR-1 prophage-mediated lysis results in the release of crucial biofilm-promoting factors, in particular eDNA. PMID:20962878

CD1c presentation of synthetic glycolipid antigens with foreign alkyl branching motifs

PubMed Central

de Jong, Annemieke; Arce, Eva Casas; Cheng, Tan-Yun; van Summeren, Ruben P.; Feringa, Ben L.; Dudkin, Vadim; Crich, David; Matsunaga, Isamu; Minnaard, Adriaan J.; Moody, D. Branch

2009-01-01

Summary Human CD1c is a protein that activates αβ T cells by presenting self antigens, synthetic mannosyl phosphodolichols and mycobacterial mannosyl phosphopolyketides. To determine which molecular structures of antigens mediate a T cell response, we measured activation by structurally divergent M. tuberculosis mannosyl-β1-phosphomycoketides as well as by synthetic analogs produced by two methods that yield either stereorandom or stereospecific methyl branching patterns. T cell responses required both a phosphate and a β-linked mannose unit, and showed preference for C30–34 lipid units with methyl branches in the S-configuration. Thus, in all cases T cell responses were strongest for synthetic compounds that mimicked the natural branched lipids produced by mycobacterial polyketide synthase 12. Incorporation of methylmalonate to form branched lipids is a common bacterial lipid synthesis pathway that is absent in vertebrates, so the preferential recognition of branched lipids may represent a new type of lipid-based pathogen associated molecular pattern (PAMP). PMID:18022562

A polyoxometalate-encapsulating cationic metal-organic framework as a heterogeneous catalyst for desulfurization.

PubMed

Hao, Xiu-Li; Ma, Yuan-Yuan; Zang, Hong-Ying; Wang, Yong-Hui; Li, Yang-Guang; Wang, En-Bo

2015-02-23

A new cationic triazole-based metal-organic framework encapsulating Keggin-type polyoxometalates, with the molecular formula [Co(BBPTZ)3][HPMo12O40]⋅24 H2O [compound 1; BBPTZ = 4,4'-bis(1,2,4-triazol-1-ylmethyl)biphenyl] is hydrothermally synthesized and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, powder X-ray diffraction, and single-crystal X-ray diffraction. The structure of compound 1 contains a non-interpenetrated 3D CdSO4 (cds)-type framework with two types of channels that are interconnected with each other; straight channels that are occupied by the Keggin-type POM anions, and wavelike channels that contain lattice water molecules. The catalytic activity of compound 1 in the oxidative desulfurization reaction indicates that it is not only an effective and size-selective heterogeneous catalyst, but it also exhibits distinct structural stability in the catalytic reaction system. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Role of excess ligand and effect of thermal treatment in hybrid inorganic-organic EUV resists

NASA Astrophysics Data System (ADS)

Mattson, Eric C.; Rupich, Sara M.; Cabrera, Yasiel; Chabal, Yves J.

2018-03-01

The chemical structure and thermal reactivity of recently discovered inorganic-organic hybrid resist materials are characterized using a combination of in situ and ex situ infrared (IR) spectroscopy and x-ray photoemission spectroscopy (XPS). The materials are comprised of a small HfOx core capped with methacrylic acid ligands that form a combined hybrid cluster, HfMAA. The observed IR modes are consistent with the calculated modes predicted from the previously determined x-ray crystal structure of the HfMAA-12 cluster, but also contain extrinsic hydroxyl groups. We find that the water content of the films is dependent on the concentration of excess ligand added to the solution. The effect of environment used during post-application baking (PAB) is studied and correlated to changes in solubility of the films. In doing so, we find that hydroxylation of the clusters results in formation of additional Hf-O-Hf linkages upon heating, which in turn impacts the solubility of the films.

Polarizing Beam Splitter: A New Approach Based on Transformation Optics

NASA Astrophysics Data System (ADS)

Mueller, Jonhatan; Wegener, Martin

Standard optical elements (e.g. lenses, prisms) are mostly designed of piecewise homogeneous and isotropic dielectrics. However, in theory one has far more possibilities to influence electromagnetic waves, namely all the components of the permittivity and permeability tensors. In the past few years, on the one hand, new micro fabrication methods allowed for new freedom in controlling of the optical parameters using so called artificial metamaterials. On the other hand, the theory of transformation optics has given a somewhat intuitive approach for the design of such structures. The most popular feature of this kind is certainly optical cloaking (i.e. [1,2]). However, the full capabilities of other transformation optical devices are far from being fully explored. In my work, I focused on pure dielectric structures in a non-resonant and therefore non-lossy regime. Although the relative permittivity one can achieve this way is limited by the available natural dielectrics, a broad spectrum of features can be realized.

Synthesis, characterization, and application of two Al(OR(F))3 Lewis superacids.

PubMed

Kraft, Anne; Trapp, Nils; Himmel, Daniel; Böhrer, Hannes; Schlüter, Peter; Scherer, Harald; Krossing, Ingo

2012-07-23

We report herein the synthesis and full characterization of the donor-free Lewis superacids Al(OR(F))(3) with OR(F) = OC(CF(3))(3) (1) and OC(C(5)F(10))C(6)F(5) (2), the stabilization of 1 as adducts with the very weak Lewis bases PhF, 1,2-F(2)C(6)H(4), and SO(2), as well as the internal C-F activation pathway of 1 leading to Al(2)(F)(OR(F))(5) (4) and trimeric [FAl(OR(F))(2)](3) (5, OR(F) = OC(CF(3))(3)). Insights have been gained from NMR studies, single-crystal structure determinations, and DFT calculations. The usefulness of these Lewis acids for halide abstractions has been demonstrated by reactions with trityl chloride (NMR; crystal structures). The trityl salts allow the introduction of new, heteroleptic weakly coordinating [Cl-Al(OR(F))(3)](-) anions, for example, by hydride or alkyl abstraction reactions. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Relationship of strength of turbulence to received power

NASA Technical Reports Server (NTRS)

Rottger, J.

1983-01-01

Because of contributions due to reflection, the determination of the turbulence refractive index structure constant may be affected. For pure scattering from turbulence in the inertial subrange, the radar echo power can be used to calculate the refractive index structure constant. The radar power is determined by a convolution integral. If the antenna beam is swung to sufficiently large off-zenith angles ( 12.5 deg) so that a quasi-isotropic response from the tail ends of the Gaussian angular distribution can be anticipated, the evaluation of the convolution integral depends only on the known antenna pattern of the radar. This procedure, swinging the radar beam to attenuate the reflected component, may be called angular or direction filtering. The tilted antenna also may be pick up reflected components from near the zenith through the sidelobes. This can be tested by the evaluation of the correlation function. This method applies a time domain filtering of the intensity time series but needs a very careful selection of the high pass filters.

Social network extraction based on Web: 3. the integrated superficial method

NASA Astrophysics Data System (ADS)

Nasution, M. K. M.; Sitompul, O. S.; Noah, S. A.

2018-03-01

The Web as a source of information has become part of the social behavior information. Although, by involving only the limitation of information disclosed by search engines in the form of: hit counts, snippets, and URL addresses of web pages, the integrated extraction method produces a social network not only trusted but enriched. Unintegrated extraction methods may produce social networks without explanation, resulting in poor supplemental information, or resulting in a social network of durmise laden, consequently unrepresentative social structures. The integrated superficial method in addition to generating the core social network, also generates an expanded network so as to reach the scope of relation clues, or number of edges computationally almost similar to n(n - 1)/2 for n social actors.

Structural and Evolutionary Aspects of Antenna Chromophore Usage by Class II Photolyases*

PubMed Central

Kiontke, Stephan; Gnau, Petra; Haselsberger, Reinhard; Batschauer, Alfred; Essen, Lars-Oliver

2014-01-01

Light-harvesting and resonance energy transfer to the catalytic FAD cofactor are key roles for the antenna chromophores of light-driven DNA photolyases, which remove UV-induced DNA lesions. So far, five chemically diverse chromophores have been described for several photolyases and related cryptochromes, but no correlation between phylogeny and used antenna has been found. Despite a common protein topology, structural analysis of the distantly related class II photolyase from the archaeon Methanosarcina mazei (MmCPDII) as well as plantal orthologues indicated several differences in terms of DNA and FAD binding and electron transfer pathways. For MmCPDII we identify 8-hydroxydeazaflavin (8-HDF) as cognate antenna by in vitro and in vivo reconstitution, whereas the higher plant class II photolyase from Arabidopsis thaliana fails to bind any of the known chromophores. According to the 1.9 Å structure of the MmCPDII·8-HDF complex, its antenna binding site differs from other members of the photolyase-cryptochrome superfamily by an antenna loop that changes its conformation by 12 Å upon 8-HDF binding. Additionally, so-called N- and C-motifs contribute as conserved elements to the binding of deprotonated 8-HDF and allow predicting 8-HDF binding for most of the class II photolyases in the whole phylome. The 8-HDF antenna is used throughout the viridiplantae ranging from green microalgae to bryophyta and pteridophyta, i.e. mosses and ferns, but interestingly not in higher plants. Overall, we suggest that 8-hydroxydeazaflavin is a crucial factor for the survival of most higher eukaryotes which depend on class II photolyases to struggle with the genotoxic effects of solar UV exposure. PMID:24849603

Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil.

PubMed

Pöppler, Ann Christin; Corlett, Emily K; Pearce, Harriet; Seymour, Mark P; Reid, Matthew; Montgomery, Mark G; Brown, Steven P

2017-03-01

A single-crystal X-ray diffraction structure of a 1:1 cocrystal of two fungicides, namely dithianon (DI) and pyrimethanil (PM), is reported [systematic name: 5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile-4,6-dimethyl-N-phenylpyrimidin-2-amine (1/1), C 14 H 4 N 2 O 2 S 2 ·C 12 H 13 N 2 ]. Following an NMR crystallography approach, experimental solid-state magic angle spinning (MAS) NMR spectra are presented together with GIPAW (gauge-including projector augmented wave) calculations of NMR chemical shieldings. Specifically, experimental 1 H and 13 C chemical shifts are determined from two-dimensional 1 H- 13 C MAS NMR correlation spectra recorded with short and longer contact times so as to probe one-bond C-H connectivities and longer-range C...H proximities, whereas H...H proximities are identified in a 1 H double-quantum (DQ) MAS NMR spectrum. The performing of separate GIPAW calculations for the full periodic crystal structure and for isolated molecules allows the determination of the change in chemical shift upon going from an isolated molecule to the full crystal structure. For the 1 H NMR chemical shifts, changes of 3.6 and 2.0 ppm correspond to intermolecular N-H...O and C-H...O hydrogen bonding, while changes of -2.7 and -1.5 ppm are due to ring current effects associated with C-H...π interactions. Even though there is a close intermolecular S...O distance of 3.10 Å, it is of note that the molecule-to-crystal chemical shifts for the involved sulfur or oxygen nuclei are small.

Tight junctions of the proximal tubule and their channel proteins.

PubMed

Fromm, Michael; Piontek, Jörg; Rosenthal, Rita; Günzel, Dorothee; Krug, Susanne M

2017-08-01

The renal proximal tubule achieves the majority of renal water and solute reabsorption with the help of paracellular channels which lead through the tight junction. The proteins forming such channels in the proximal tubule are claudin-2, claudin-10a, and possibly claudin-17. Claudin-2 forms paracellular channels selective for small cations like Na + and K + . Independently of each other, claudin-10a and claudin-17 form anion-selective channels. The claudins form the paracellular "pore pathway" and are integrated, together with purely sealing claudins and other tight junction proteins, in the belt of tight junction strands surrounding the tubular epithelial cells. In most species, the proximal tubular tight junction consists of only 1-2 (pars convoluta) to 3-5 (pars recta) horizontal strands. Even so, they seal the tubule very effectively against leak passage of nutrients and larger molecules. Remarkably, claudin-2 channels are also permeable to water so that 20-25% of proximal water absorption may occur paracellularly. Although the exact structure of the claudin-2 channel is still unknown, it is clear that Na + and water share the same pore. Already solved claudin crystal structures reveal a characteristic β-sheet, comprising β-strands from both extracellular loops, which is anchored to a left-handed four-transmembrane helix bundle. This allowed homology modeling of channel-forming claudins present in the proximal tubule. The surface of cation- and anion-selective claudins differ in electrostatic potentials in the area of the proposed ion channel, resulting in the opposite charge selectivity of these claudins. Presently, while models of the molecular structure of the claudin-based oligomeric channels have been proposed, its full understanding has only started.

Collisional Time Scales in the Kuiper Disk and Their Implications

NASA Technical Reports Server (NTRS)

Stern, S. Alan

1995-01-01

We explore the rate of collisions among bodies in the present-day Kuiper Disk as a function of the total mass and population size structure of the disk. We find that collisional evolution is an important evolutionary process in the disk as a whole, and indeed, that it is likely the dominant evolutionary process beyond approx. 42 AU, where dynamical instability time scales exceed the age of the solar system. Two key findings we report from this modeling work are: that unless the disk's population structure is sharply truncated for radii smaller than approx. 1-2 km, collisions between comets and smaller debris are occurring so frequently in the disk, and with high enough velocities, that the small body (i.e., KM-class object) population in the disk has probably developed into a collisional cascade, thereby implying that the Kuiper Disk comets may not all be primordial, and that the rate of collisions of smaller bodies with larger 100 less R less 400 km objects (like 1992QB(sub 1) and its cohorts) is so low that there appears to be a dilemma in explaining how QB(sub 1)s could have grown by binary accretion in the disk as we know it. Given these findings, it appears that either the present-day paradigm for the formation of Kuiper Disk is failed in some fundamental respect, or that the present-day disk is no longer representative of the ancient structure from which it evolved. This in turn suggests the intriguing possibility that the present-day Kuiper Disk evolved through a more erosional stage reminiscent of the disks around the stars Beta Pictorus, alpha PsA, and alpha Lyr.

Effect of dissolved oxygen tension and agitation rates on sulfur-utilizing autotrophic denitrification: batch tests.

PubMed

Qambrani, Naveed Ahmed; Oh, Sang-Eun

2013-01-01

The effect of dissolved oxygen (DO) and agitation rate in open and closed reactors was examined for sulfur-utilizing autotrophic denitrification. The reaction rate constants were determined based on a half-order kinetic model. Declining denitrification rate constants obtained for open reactors those of 8.46, 8.03, and 2.18 for 50 mg NO(3) (-)-N/L, while 11.12, 9.14, and 0.12 mg(1/2)/L(1/2) h were for 100 mg NO(3) (-)-N/L at agitation speeds of 0, 100, and 200 rpm. In closed reactors, the ever-increasing denitrification rates were 10.13, 22.56, and 37.03, whereas for the same nitrate concentrations and speeds the rates were 13.17, 15.63, and 26.67 mg(1/2)/L(1/2) h. The rate constants correlated well (r ( 2 ) = 0.89-0.99) with a half-order kinetic model. In open reactors, high SO(4) (2-)/N ratios (8.02-75.10) while in closed reactors comparatively low SO(4) (2-)/N ratios (6.10-13.39) were obtained. Sulfur oxidation occurred continuously in the presence of DO, resulting in mixed cultures acclimated to sulfur and nitrate. SO(4) (2-) was produced as an end product, which reduced alkalinity and lowered pH over time. Furthermore, DO inhibited sulfur denitrification in open reactors, while agitation in closed reactors increased the rate of denitrification.

Structural makeup, biopolymer conformation, and biodegradation characteristics of a newly developed super genotype of oats (CDC SO-I versus conventional varieties): a novel approach.

PubMed

Damiran, Daalkhaijav; Yu, Peiqiang

2010-02-24

Recently, a new "super" genotype of oats (CDC SO-I or SO-I) has been developed. The objectives of this study were to determine structural makeup (features) of oat grain in endosperm and pericarp regions and to reveal and identify differences in protein amide I and II and carbohydrate structural makeup (conformation) between SO-I and two conventional oats (CDC Dancer and Derby) grown in western Canada in 2006, using advanced synchrotron radiation based Fourier transform infrared microspectroscopy (SRFTIRM). The SRFTIRM experiments were conducted at National Synchrotron Light Sources, Brookhaven National Laboratory (NSLS, BNL, U.S. Department of Energy). From the results, it was observed that comparison between the new genotype oats and conventional oats showed (1) differences in basic chemical and protein subfraction profiles and energy values with the new SO-I oats containing lower lignin (21 g/kg of DM) and higher soluble crude protein (530 g/kg CP), crude fat (59 g/kg of DM), and energy values (TDN, 820 g/kg of DM; NE(L3x), 7.8 MJ/kg of DM); (2) significant differences in rumen biodegradation kinetics of dry matter, starch, and protein with the new SO-I oats containing lower EDDM (638 g/kg of DM) and higher EDCP (103 g/kg of DM); (3) significant differences in nutrient supply with highest truly absorbed rumen undegraded protein (ARUP, 23 g/kg of DM) and total metabolizable protein supply (MP, 81 g/kg of DM) from the new SO-I oats; and (4) significant differences in structural makeup in terms of protein amide I in the endosperm region (with amide I peak height from 0.13 to 0.22 IR absorbance unit) and cellulosic compounds to carbohydrate ratio in the pericarp region (ratio from 0.02 to 0.06). The results suggest that with the SRFTIRM technique, the structural makeup differences between the new genotype oats (SO-I) and two conventional oats (Dancer and Derby) could be revealed.

Structural Make-up, Biopolymer Conformation, and Biodegradation Characteristics of Newly Developed Super Genotype of Oats (CDC SO-I vs. Conventional Varieties): Novel Approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Damiran, D.; Yu, P

Recently, a new 'super' genotype of oats (CDC SO-I or SO-I) has been developed. The objectives of this study were to determine structural makeup (features) of oat grain in endosperm and pericarp regions and to reveal and identify differences in protein amide I and II and carbohydrate structural makeup (conformation) between SO-I and two conventional oats (CDC Dancer and Derby) grown in western Canada in 2006, using advanced synchrotron radiation based Fourier transform infrared microspectroscopy (SRFTIRM). The SRFTIRM experiments were conducted at National Synchrotron Light Sources, Brookhaven National Laboratory (NSLS, BNL, U.S. Department of Energy). From the results, it wasmore » observed that comparison between the new genotype oats and conventional oats showed (1) differences in basic chemical and protein subfraction profiles and energy values with the new SO-I oats containing lower lignin (21 g/kg of DM) and higher soluble crude protein (530 g/kg CP), crude fat (59 g/kg of DM), and energy values (TDN, 820 g/kg of DM; NE{sub L3x}, 7.8 MJ/kg of DM); (2) significant differences in rumen biodegradation kinetics of dry matter, starch, and protein with the new SO-I oats containing lower EDDM (638 g/kg of DM) and higher EDCP (103 g/kg of DM); (3) significant differences in nutrient supply with highest truly absorbed rumen undegraded protein (ARUP, 23 g/kg of DM) and total metabolizable protein supply (MP, 81 g/kg of DM) from the new SO-I oats; and (4) significant differences in structural makeup in terms of protein amide I in the endosperm region (with amide I peak height from 0.13 to 0.22 IR absorbance unit) and cellulosic compounds to carbohydrate ratio in the pericarp region (ratio from 0.02 to 0.06). The results suggest that with the SRFTIRM technique, the structural makeup differences between the new genotype oats (SO-I) and two conventional oats (Dancer and Derby) could be revealed.« less

Synthesis, crystal structure, and thermal behavior of the rare earth sulfates (H{sub 5}O{sub 2})M(SO{sub 4}){sub 2} (M = Ho, Er, Y)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wickleder, M.S.

1998-10-01

The compounds (H{sub 5}O{sub 2})M(SO{sub 4}){sub 2} (M = Ho, Er, Y) were obtained from the metal oxides M{sub 2}O{sub 3} (M = Ho, Er,m Y) using diluted sulfuric acid (80%). The crystal structure of the isotypic compounds has been determined from single-crystal data by direct and Fourier methods. The characteristic feature of the crystal structure is a network of edge-sharing [MO{sub 8}] trigon dodecahedra and [SO{sub 4}] tetrahedra providing channels along [111] which are occupied by disordered H{sub 5}O{sub 2}{sup +} ions. In situ X-ray powder investigations exhibit that the compounds are also formed as intermediate phases during themore » reaction of the hydrogen sulfates M(HSO{sub 4}){sub 3} (M = Ho, Er, Y) with water. According to DSC measurements and temperature-dependent powder diffraction studies, the thermal decomposition of the title compounds follows a two-step mechanism. Around 150 C, two molecules of water are driven off, yielding M(HSO{sub 4})(SO{sub 4}) (M = Ho, Er, Y), and finally, at 320 C, H{sub 2}SO{sub 4} (H{sub 2}O + SO{sub 3}) is released to give the anhydrous sulfates M{sub 2}(SO{sub 4}){sub 3}.« less

Clones or clans: the genetic structure of a deep-sea sponge, Aphrocallistes vastus, in unique sponge reefs of British Columbia, Canada.

PubMed

Brown, Rachel R; Davis, Corey S; Leys, Sally P

2017-02-01

Understanding patterns of reproduction, dispersal and recruitment in deep-sea communities is increasingly important with the need to manage resource extraction and conserve species diversity. Glass sponges are usually found in deep water (>1000 m) worldwide but form kilometre-long reefs on the continental shelf of British Columbia and Alaska that are under threat from trawling and resource exploration. Due to their deep-water habitat, larvae have not yet been found and the level of genetic connectivity between reefs and nonreef communities is unknown. The genetic structure of Aphrocallistes vastus, the primary reef-building species in the Strait of Georgia (SoG) British Columbia, was studied using single nucleotide polymorphisms (SNPs). Pairwise comparisons of multilocus genotypes were used to assess whether sexual reproduction is common. Structure was examined 1) between individuals in reefs, 2) between reefs and 3) between sites in and outside the SoG. Sixty-seven SNPs were genotyped in 91 samples from areas in and around the SoG, including four sponge reefs and nearby nonreef sites. The results show that sponge reefs are formed through sexual reproduction. Within a reef and across the SoG basin, the genetic distance between individuals does not vary with geographic distance (r = -0.005 to 0.014), but populations within the SoG basin are genetically distinct from populations in Barkley Sound, on the west coast of Vancouver Island. Population structure was seen across all sample sites (global F ST  = 0.248), especially between SoG and non-SoG locations (average pairwise F ST  = 0.251). Our results suggest that genetic mixing occurs across sponge reefs via larvae that disperse widely. © 2016 John Wiley & Sons Ltd.

Redox-dependent structure change and hyperfine nuclear magnetic resonance shifts in cytochrome c

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Yiquing; Roder, H.; Englander, S.W.

1990-04-10

Proton nuclear magnetic resonance assignments for reduced and oxidized equine cytochrome c show that many individual protons exhibit different chemical shifts in the two protein forms, reflecting diamagnetic shift effects due to structure change, and in addition contact and pseudocontact shifts that occur only in the paramagnetic oxidized form. To evaluate the chemical shift differences for structure change, the authors removed the pseudocontact shift contribution by a calculation based on knowledge of the electron spin g tensor. The g-tensor calculation, when repeated using only 12 available C{sub {alpha}}H proton resonances for cytochrom c from tuna, proved to be remarkably stable.more » The derived g tensor was then used together with spatial coordinates for the oxidized form to calculate the pseudocontact shift contribution to proton resonances at 400 identifiable sites throughout the protein, so that the redox-dependent chemical shift discrepancy, could be evaluated. Large residual changes in chemical shift define the Fermi contact shifts, where are found as expected to be limited to the immediate covalent structure of the heme and its ligands and to be asymmetrically distributed over the heme. The chemical shift discrepancies observed appear in the main to reflect structure-dependent diamagnetic shifts rather than hyperfine effects due to displacements in the pseudocontact shift field. Although 51 protons in 29 different residues exhibit significant chemical shift changes, the general impressions one of small structural adjustments to redox-dependent strain rather than sizeable structural displacements or rearrangements.« less

Micro/nano-mechanical test system employing tensile test holder with push-to-pull transformer

DOEpatents

Oh, Yunje; Cyrankowski, Edward; Shan, Zhiwei; Asif, Syed Amanula Syed

2013-05-07

A micromachined or microelectromechanical system (MEMS) based push-to-pull mechanical transformer for tensile testing of micro-to-nanometer scale material samples including a first structure and a second structure. The second structure is coupled to the first structure by at least one flexible element that enables the second structure to be moveable relative to the first structure, wherein the second structure is disposed relative to the first structure so as to form a pulling gap between the first and second structures such that when an external pushing force is applied to and pushes the second structure in a tensile extension direction a width of the pulling gap increases so as to apply a tensile force to a test sample mounted across the pulling gap between a first sample mounting area on the first structure and a second sample mounting area on the second structure.

Micro/nano-mechanical test system employing tensile test holder with push-to-pull transformer

DOEpatents

Oh, Yunje; Cyrankowski, Edward; Shan, Zhiwei; Syed Asif, Syed Amanula

2014-07-29

A micromachined or microelectromechanical system (MEMS) based push-to-pull mechanical transformer for tensile testing of micro-to-nanometer scale material samples including a first structure and a second structure. The second structure is coupled to the first structure by at least one flexible element that enables the second structure to be moveable relative to the first structure, wherein the second structure is disposed relative to the first structure so as to form a pulling gap between the first and second structures such that when an external pushing force is applied to and pushes the second structure in a tensile extension direction a width of the pulling gap increases so as to apply a tensile force to a test sample mounted across the pulling gap between a first sample mounting area on the first structure and a second sample mounting area on the second structure.

K-12 Education Nonprofit Employees' Perceptions of Strategies for Recruiting and Retaining Employees

ERIC Educational Resources Information Center

Byrne, Tara Marie

2013-01-01

This qualitative study explored the key reasons individuals who work in K-12 education nonprofit organizations enter the field of K-12 nonprofit education and their motivations for doing so. The purpose of this study was to find new strategies for recruiting and retaining K-12 education nonprofit employees by examining the obstacles that exist to…

Mechanism for chelated sulfate formation from SO2 and bis (triphenylphosphine) platinum

NASA Technical Reports Server (NTRS)

Mehandru, S. P.; Anderson, A. B.

1985-01-01

Structure and energy surface calculations using the atom superposition and electron delocalization molecular orbital theory show that the first step in the reaction between SO2 and the dioxygen complex (PPh3)2PtO2 is the coordination of SO2 with one oxygen atom of the complex, followed by metal-oxygen bond breaking and reorientation, leading to a five-membered cyclic structure. This then rearranges to form the bidentate coordinated sulfate. Alternative pathways are considered and are found to be less favorable.

Exploring Flexibility of Progesterone Receptor Ligand Binding Domain Using Molecular Dynamics

PubMed Central

Zheng, Liangzhen; Mu, Yuguang

2016-01-01

Progesterone receptor (PR), a member of nuclear receptor (NR) superfamily, plays a vital role for female reproductive tissue development, differentiation and maintenance. PR ligand, such as progesterone, induces conformation changes in PR ligand binding domain (LBD), thus mediates subsequent gene regulation cascades. PR LBD may adopt different conformations upon an agonist or an antagonist binding. These different conformations would trigger distinct transcription events. Therefore, the dynamics of PR LBD would be of general interest to biologists for a deep understanding of its structure-function relationship. However, no apo-form (non-ligand bound) of PR LBD model has been proposed either by experiments or computational methods so far. In this study, we explored the structural dynamics of PR LBD using molecular dynamics simulations and advanced sampling tools in both ligand-bound and the apo-forms. Resolved by the simulation study, helix 11, helix 12 and loop 895–908 (the loop between these two helices) are quite flexible in antagonistic conformation. Several residues, such as Arg899 and Glu723, could form salt-bridging interaction between helix 11 and helix 3, and are important for the PR LBD dynamics. And we also propose that helix 12 in apo-form PR LBD, not like other NR LBDs, such as human estrogen receptor α (ERα) LBD, may not adopt a totally extended conformation. With the aid of umbrella sampling and metadynamics simulations, several stable conformations of apo-form PR LBD have been sampled, which may work as critical structural models for further large scale virtual screening study to discover novel PR ligands for therapeutic application. PMID:27824891

The 'biliterate' ballot controversy: language acquisition and cultural shift among immigrants.

PubMed

Loo, C M

1985-01-01

This US study tested the validity of assumptions made regarding multilingual electoral ballot provisions. Rationale for language assistance was found to exist on the basis of number and proportion of recent immigrants, proportion of foreign born, lag of biliterate skill behind bilingual ability, linguistic differences between the Chinese language and English, and the discriminatory structure of the labor market. In California, where close to 1/2 the population is an ethnic minority, the issue is particularly relevant. Bilingual advocates view English-only advocates as "un-American" on legal and ideological grounds, while English-only advocates consider it "un-American" to be non-English speaking. In addition to census data and the existing literature, this study relies on the structured interview survey data of a representative sample of the Chinese adult population of San Francisco's Chinatown. 2/3 of the immigrants believed an immigrant should make some cultural changes, and 1/2 of the immigrants had done so. Data failed to support the claim that immigrants are uninformed that English is necessary for sociopolitical participation. Their more recent pattern of immigration, the linguistic differences between Asian languages and the English language, and structural constraints of US society make successive language acquisition difficult for Chinese migrant adults. Policy recommendations include: 1) changing language assistance criteria in the electoral process, 2) adding Vietnamese as a single language minority, 3) not considering Asian language minorities as 1 generic category, 4) justifying electoral assistance on several grounds, 5) disseminating data bearing directly on misguided assumptions related to language and cultural shift factors, and 6) renaming the "bilingual ballots" to "biliterate ballots."

2010 August 1-2 Sympathetic Eruptions. II. Magnetic Topology of the MHD Background Field

NASA Astrophysics Data System (ADS)

Titov, Viacheslav S.; Mikić, Zoran; Török, Tibor; Linker, Jon A.; Panasenco, Olga

2017-08-01

Using a potential field source-surface (PFSS) model, we recently analyzed the global topology of the background coronal magnetic field for a sequence of coronal mass ejections (CMEs) that occurred on 2010 August 1-2. Here we repeat this analysis for the background field reproduced by a magnetohydrodynamic (MHD) model that incorporates plasma thermodynamics. As for the PFSS model, we find that all three CME source regions contain a coronal hole (CH) that is separated from neighboring CHs by topologically very similar pseudo-streamer structures. However, the two models yield very different results for the size, shape, and flux of the CHs. We find that the helmet-streamer cusp line, which corresponds to a source-surface null line in the PFSS model, is structurally unstable and does not form in the MHD model. Our analysis indicates that, generally, in MHD configurations, this line instead consists of a multiple-null separator passing along the edge of disconnected-flux regions. Some of these regions are transient and may be the origin of the so-called streamer blobs. We show that the core topological structure of such blobs is a three-dimensional “plasmoid” consisting of two conjoined flux ropes of opposite handedness, which connect at a spiral null point of the magnetic field. Our analysis reveals that such plasmoids also appear in pseudo-streamers on much smaller scales. These new insights into the coronal magnetic topology provide some intriguing implications for solar energetic particle events and for the properties of the slow solar wind.

Structural and physico-chemical properties of insoluble rice bran fiber: effect of acid–base induced modifications

USDA-ARS?s Scientific Manuscript database

The structural modifications of insoluble rice bran fiber (IRBF) by sequential regimes of sulphuric acid (H2SO4) and their effects on the physicochemical attributes were studied. The increment of H2SO4 concentration resulted in decreased water holding capacity that ultimately enhanced the oil bindin...

Modeling the interactions of phthalocyanines in water: from the Cu(II)-tetrasulphonate to the metal-free phthalocyanine.

PubMed

Martín, Elisa I; Martínez, Jose M; Sánchez Marcos, Enrique

2011-01-14

A quantum and statistical study on the effects of the ions Cu(2+) and SO(3)(-) in the solvent structure around the metal-free phthalocyanine (H(2)Pc) is presented. We developed an ab initio interaction potential for the system CuPc-H(2)O based on quantum chemical calculations and studied its transferability to the H(2)Pc-H(2)O and [CuPc(SO(3))(4)](4-)-H(2)O interactions. The use of the molecular dynamics technique allows the determination of energetic and structural properties of CuPc, H(2)Pc, and [CuPc(SO(3))(4)](4-) in water and the understanding of the keys for the different behaviors of the three phthalocyanine (Pc) derivatives in water. The inclusion of the Cu(2+) cation in the Pc structure reinforces the appearance of two axial water molecules and second-shell water molecules in the solvent structure, whereas the presence of SO(3)(-) anions implies a well defined hydration shell of about eight water molecules around them making the macrocycle soluble in water. Debye-Waller factors for axial water molecules have been obtained in order to examine the potential sensitivity of the extended x-ray absorption fine structure technique to detect the axial water molecules.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Williams, S.N.; Schaefer, S.J.; Calvache V., M.L.

Global emission of carbon dioxide by subaerial volcanoes is calculated, using CO{sub 2}/SO{sub 2} from volcanic gas analyses and SO{sub 2} flux, to be 34 {plus minus} 24 {times} 10{sup 12} g CO{sub 2}/yr from passive degassing and 31 {plus minus} 22 {times} 10{sup 12} g CO{sub 2}/yr from eruptions. Volcanic CO{sub 2} presently represents only 0.22% of anthropogenic emissions but may have contributed to significant greenhouse' effects at times in Earth history. Models of climate response to CO{sub 2} increases may be tested against geological data.

Unique pioneer microbial communities exposed to volcanic sulfur dioxide

PubMed Central

Fujimura, Reiko; Kim, Seok-Won; Sato, Yoshinori; Oshima, Kenshiro; Hattori, Masahira; Kamijo, Takashi; Ohta, Hiroyuki

2016-01-01

Newly exposed volcanic substrates contain negligible amounts of organic materials. Heterotrophic organisms in newly formed ecosystems require bioavailable carbon and nitrogen that are provided from CO2 and N2 fixation by pioneer microbes. However, the knowledge of initial ecosystem developmental mechanisms, especially the association between microbial succession and environmental change, is still limited. This study reports the unique process of microbial succession in fresh basaltic ash, which was affected by long-term exposure to volcanic sulfur dioxide (SO2). Here we compared the microbial ecosystems among deposits affected by SO2 exposure at different levels. The results of metagenomic analysis suggested the importance of autotrophic iron-oxidizing bacteria, particularly those involved in CO2 and N2 fixation, in the heavily SO2 affected site. Changes in the chemical properties of the deposits after the decline of the SO2 impact led to an apparent decrease in the iron-oxidizer abundance and a possible shift in the microbial community structure. Furthermore, the community structure of the deposits that had experienced lower SO2 gas levels showed higher similarity with that of the control forest soil. Our results implied that the effect of SO2 exposure exerted a selective pressure on the pioneer community structure by changing the surrounding environment of the microbes. PMID:26791101

High Altitude Ballooning as a Mechanism for Teaching NGSS-Related Geoscience Content and Classroom Activities for Pre- and In-Service Teachers

NASA Astrophysics Data System (ADS)

Urban, M. A.; Kroeger, T.

2014-12-01

Training in-service and pre-service K-12 science teachers to understand and structure appropriate instructional opportunities for addressing cross-cutting concepts and engineering design with students in their classrooms is critical given the emphases in the Next Generation Science Standards (NGSS). One mechanism for doing so involves utilizing high altitude ballooning as a tool for providing authentic investigation opportunities in the geosciences. As individual states review and make decisions about what role the NGSS will play in their standards, it is important for college and university science teacher preparation programs to prepare current and future teachers to become more comfortable with designing research investigations, controlling variables, anticipating cross-disciplinary connections, refining and analyzing data, and communicating the findings of real and contrived scientific investigation. Many undergraduate and professional development research possibilities exist through high altitude ballooning, including: microbiological experimentation at high altitudes, microcontroller use for context-specific data collection, near-space system development and design, balloon flight-track modeling, and more. Example projects and findings will be shared. Equally important to creating appropriate learning activities to address NGSS expectations is understanding the context-specific needs and available resources existing in K-12 science classrooms. Findings from semi-structured interviews with a focus group of pre-service and practicing teachers will be presented -- from both participants and non-participants in high altitude ballooning activities -- related to how high altitude ballooning could be (or already is) being used to meet NGSS and state science standards. The two primary outcomes of the presentation are to: 1) inform science teacher preparation programs for purposes of structuring useful and appropriate science methods activities; 2) frame the K-12 science classroom environment for consideration of the practicality of high altitude ballooning activities for meeting state and national science standards.

Investigation of structure and function of mitochondrial alcohol dehydrogenase isozyme III from Komagataella phaffii GS115.

PubMed

Zhang, Huaidong; Li, Qin; Wang, Lina; Chen, Yan

2018-05-01

Alcohol dehydrogenases (ADHs) catalyze the reversible oxidation of alcohol using NAD + or NADP + as cofactor. Three ADH homologues have been identified in Komagataella phaffii GS115 (also named Pichia pastoris GS115), ADH1, ADH2 and ADH3, among which adh3 is the only gene responsible for consumption of ethanol in Komagataella phaffii GS115. However, the relationship between structure and function of mitochondrial alcohol dehydrogenase isozyme III from Komagataella phaffii GS115 (KpADH3) is still not clear yet. KpADH3 was purified, identified and characterized by multiple biophysical techniques (Nano LC-MS/MS, Enzymatic activity assay, X-ray crystallography). The crystal structure of KpADH3, which was the first ADH structure from Komagataella phaffii GS115, was solved at 1.745 Å resolution. Structural analysis indicated that KpADH3 was the sole dimeric ADH structure with face-to-face orientation quaternary structure from yeast. The major structural different conformations located on residues 100-114 (the structural zinc binding loop) and residues 337-344 (the loop between α12 and β15 which covered the catalytic domain). In addition, three channels were observed in KpADH3 crystal structure, channel 2 and channel 3 may be essential for substrate specific recognition, ingress and egress, channel 1 may be the pass-through for cofactor. KpADH3 plays an important role in the metabolism of alcohols in Komagataella phaffii GS115, and its crystal structure is the only dimeric medium-chain ADH from yeast described so far. Knowledge of the relationship between structure and function of KpADH3 is crucial for understanding the role of KpADH3 in Komagataella phaffii GS115 mitochondrial metabolism. Copyright © 2018 Elsevier B.V. All rights reserved.

Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles.

PubMed

Wang, Xuelong; Xiao, Ruijuan; Li, Hong; Chen, Liquan

2017-05-12

Through first-principles calculations and crystal structure prediction techniques, we identify a new layered oxysulfide LiAlSO in orthorhombic structure as a novel lithium superionic conductor. Two kinds of stacking sequences of layers of AlS_{2}O_{2} are found in different temperature ranges. Phonon and molecular dynamics simulations verify their dynamic stabilities, and wide band gaps up to 5.6 eV are found by electronic structure calculations. The lithium migration energy barrier simulations reveal the collective interstitial-host ion "kick-off" hopping mode with barriers lower than 50 meV as the dominating conduction mechanism for LiAlSO, indicating it to be a promising solid-state electrolyte in lithium secondary batteries with fast ionic conductivity and a wide electrochemical window. This is a first attempt in which the lithium superionic conductors are designed by the crystal structure prediction method and may help explore other mixed-anion battery materials.

Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles

NASA Astrophysics Data System (ADS)

Wang, Xuelong; Xiao, Ruijuan; Li, Hong; Chen, Liquan

2017-05-01

Through first-principles calculations and crystal structure prediction techniques, we identify a new layered oxysulfide LiAlSO in orthorhombic structure as a novel lithium superionic conductor. Two kinds of stacking sequences of layers of AlS2O2 are found in different temperature ranges. Phonon and molecular dynamics simulations verify their dynamic stabilities, and wide band gaps up to 5.6 eV are found by electronic structure calculations. The lithium migration energy barrier simulations reveal the collective interstitial-host ion "kick-off" hopping mode with barriers lower than 50 meV as the dominating conduction mechanism for LiAlSO, indicating it to be a promising solid-state electrolyte in lithium secondary batteries with fast ionic conductivity and a wide electrochemical window. This is a first attempt in which the lithium superionic conductors are designed by the crystal structure prediction method and may help explore other mixed-anion battery materials.

Chromium chains as polydentate fluoride ligands for actinides and group IV metals.

PubMed

Leng, Ji-Dong; Kostopoulos, Andreas K; Isherwood, Liam H; Ariciu, Ana-Maria; Tuna, Floriana; Vitórica-Yrezábal, Iñigo J; Pritchard, Robin G; Whitehead, George F S; Timco, Grigore A; Mills, David P; Winpenny, Richard E P

2018-05-08

The reactions of {Cr6} horseshoe chains {[nPr2NH2]3[Cr6F11(O2CtBu)10]}2, 1 and precursors of actinides and group IV metals led to a series of ring complexes [nPr2NH2][Cr7TiF6O2(O2CtBu)16], 2, [nPr2NH2][Cr6Ti2F5O3(O2CtBu)16], 3, [Cr6ThF7(O2CtBu)15 (Me2SO)], 4, [(nPr2NH2)2(Cr6Th2F12(O2CtBu)16)], 5 and [nPr2NH2][Cr6U2O2F8(O2CtBu)16(Me2SO)], 6. X-ray structure studies indicate that the {Cr6} chains maintain their structures in these complexes, acting as polydentate fluoride ligands. Their static magnetic properties were measured and fitted by isotropic exchange Hamiltonian. In accordance with 1, the magnetic exchanges between CrIII are antiferromagnetic, while the exchange interactions can be modified by the tetravalent metals. For compound 6, ferromagnetic exchanges JCr-U and JU-U are obtained. EPR spectra of compounds 2-5 were measured at Q band and were simulated. The spectrum of 2 has the same profile as {Cr7Cd} and {Cr7Zn} rings with a ground state S = 3/2. 3, 4 and 5 give similar EPR spectra with S = 0 ground states.

Understanding SO2 Capture by Ionic Liquids.

PubMed

Mondal, Anirban; Balasubramanian, Sundaram

2016-05-19

Ionic liquids have generated interest for efficient SO2 absorption due to their low vapor pressure and versatility. In this work, a systematic investigation of the structure, thermodynamics, and dynamics of SO2 absorption by ionic liquids has been carried out through quantum chemical calculations and molecular dynamics (MD) simulations. MP2 level calculations of several ion pairs complexed with SO2 reveal its preferential interaction with the anion. Results of condensed phase MD simulations of SO2-IL mixtures manifested the essential role of both cations and anions in the solvation of SO2, where the solute is surrounded by the "cage" formed by the cations (primarily its alkyl tail) through dispersion interactions. These structural effects of gas absorption are substantiated by calculated Gibbs free energy of solvation; the dissolution is demonstrated to be enthalpy driven. The entropic loss of SO2 absorption in ionic liquids with a larger anion such as [NTf2](-) has been quantified and has been attributed to the conformational restriction of the anion imposed by its interaction with SO2. SO2 loading IL decreases its shear viscosity and enhances the electrical conductivity. This systematic study provides a molecular level understanding which can aid the design of task-specific ILs as electrolytes for efficient SO2 absorption.

Experimental and modelling study of InGaBiAs/InP alloys with up to 5.8% Bi, and with Δso > Eg

NASA Astrophysics Data System (ADS)

Chai, Grace M. T.; Broderick, C. A.; O'Reilly, E. P.; Othaman, Z.; Jin, S. R.; Petropoulos, J. P.; Zhong, Y.; Dongmo, P. B.; Zide, J. M. O.; Sweeney, S. J.; Hosea, T. J. C.

2015-09-01

Temperature dependent photo-modulated reflectance is used to measure the band gap Eg and spin-orbit splitting energy Δso in dilute-Bi In0.53Ga0.47As1-xBix/InP for 1.2% ≤ x ≤ 5.8%. At room temperature, Eg decreases with increasing Bi from 0.65 to 0.47 eV (˜2.6 μm), while Δso increases from 0.42 to 0.62 eV, leading to a crossover between Eg and Δso around 3.8% Bi. The 5.8% Bi sample is the first example of this alloy where Δso > Eg has been confirmed at all temperatures. The condition Δso > Eg is important for suppressing hot-hole-producing non-radiative Auger recombination and inter-valence band absorption losses and so holds promise for the development of mid-infra-red devices based on this material system. The measured variations of Eg and Δso as a function of Bi content at 300 K are compared to those calculated using a 12-band k.p Hamiltonian which includes valence band anti-crossing effects. The Eg results as a function of temperature are fitted with the Bose-Einstein model. We also look for evidence to support the prediction that Eg in dilute bismides may show a reduced temperature sensitivity, but find no clear indication of that.

Proteins evolve on the edge of supramolecular self-assembly.

PubMed

Garcia-Seisdedos, Hector; Empereur-Mot, Charly; Elad, Nadav; Levy, Emmanuel D

2017-08-10

The self-association of proteins into symmetric complexes is ubiquitous in all kingdoms of life. Symmetric complexes possess unique geometric and functional properties, but their internal symmetry can pose a risk. In sickle-cell disease, the symmetry of haemoglobin exacerbates the effect of a mutation, triggering assembly into harmful fibrils. Here we examine the universality of this mechanism and its relation to protein structure geometry. We introduced point mutations solely designed to increase surface hydrophobicity among 12 distinct symmetric complexes from Escherichia coli. Notably, all responded by forming supramolecular assemblies in vitro, as well as in vivo upon heterologous expression in Saccharomyces cerevisiae. Remarkably, in four cases, micrometre-long fibrils formed in vivo in response to a single point mutation. Biophysical measurements and electron microscopy revealed that mutants self-assembled in their folded states and so were not amyloid-like. Structural examination of 73 mutants identified supramolecular assembly hot spots predictable by geometry. A subsequent structural analysis of 7,471 symmetric complexes showed that geometric hot spots were buffered chemically by hydrophilic residues, suggesting a mechanism preventing mis-assembly of these regions. Thus, point mutations can frequently trigger folded proteins to self-assemble into higher-order structures. This potential is counterbalanced by negative selection and can be exploited to design nanomaterials in living cells.

Proteins evolve on the edge of supramolecular self-assembly

NASA Astrophysics Data System (ADS)

Garcia-Seisdedos, Hector; Empereur-Mot, Charly; Elad, Nadav; Levy, Emmanuel D.

2017-08-01

The self-association of proteins into symmetric complexes is ubiquitous in all kingdoms of life. Symmetric complexes possess unique geometric and functional properties, but their internal symmetry can pose a risk. In sickle-cell disease, the symmetry of haemoglobin exacerbates the effect of a mutation, triggering assembly into harmful fibrils. Here we examine the universality of this mechanism and its relation to protein structure geometry. We introduced point mutations solely designed to increase surface hydrophobicity among 12 distinct symmetric complexes from Escherichia coli. Notably, all responded by forming supramolecular assemblies in vitro, as well as in vivo upon heterologous expression in Saccharomyces cerevisiae. Remarkably, in four cases, micrometre-long fibrils formed in vivo in response to a single point mutation. Biophysical measurements and electron microscopy revealed that mutants self-assembled in their folded states and so were not amyloid-like. Structural examination of 73 mutants identified supramolecular assembly hot spots predictable by geometry. A subsequent structural analysis of 7,471 symmetric complexes showed that geometric hot spots were buffered chemically by hydrophilic residues, suggesting a mechanism preventing mis-assembly of these regions. Thus, point mutations can frequently trigger folded proteins to self-assemble into higher-order structures. This potential is counterbalanced by negative selection and can be exploited to design nanomaterials in living cells.

Monopole transition strength function of 12C in a three-α model

NASA Astrophysics Data System (ADS)

Ishikawa, Souichi

2016-12-01

The energy-level structure of the 12C nucleus at a few MeV above the three-α (3 α ) threshold is still unsatisfactorily known. For instance, most microscopic calculations predicted that there exist one 0+ state in this energy region besides the well-known Hoyle state, whereas some experimental and theoretical studies show the existence of two 0+ states. In this paper, I will take a 3 α -boson model for bound and continuum states in 12C and study a transition process from the 12C(01+) ground state to 3 α 0+ continuum states by the electric monopole (E 0 ) operator. The strength distribution of the process will be calculated as a function of 3 α energy using the Faddeev three-body theory. The Hamiltonian for the 3 α system consists of two- and three-α potentials, and some three-α potentials with different range parameters will be examined. Results of the strength function show a double-peaked bump at the low-energy region, which can be considered as two 0+ states. The peak at higher energy may originate from a 3 α resonant state. However, it is unlikely that the peak at the lower energy is related to a resonant state, which suggests that it may be due to a so-called "ghost anomaly." Distributions of decaying particles are also calculated.

Joining strength performances of metal skin and CFRP core laminate structures realized by compression-curing process, with supporting experiments

NASA Astrophysics Data System (ADS)

Quagliato, Luca; Jang, Changsoon; Kim, Naksoo

2018-05-01

In the recent years, the trend of lightening vehicles and structures of every kind has become an ever-growing issue, both for university and industrial researchers. As demonstrated in previous authors' works, laminate structures made of metal skin (MS) and carbon fiber reinforced polymer (CFRP) core show high specific bending strength properties while granting considerable weight reduction but, so far, no investigations have been carried out on the hole sensitivity and joinability of these hybrid structures. In the present research work, the hole size sensitivity of MS-CFRP structure has been studied by means of uniaxial tensile test on 160mm (length), 25mm (width), 2.0mm (average thickness) specimens bored with Ø06mm, Ø9mm, and Ø12mm holes. The specimen thickness is composed of two metal skins of 0.4mm thickness each, 8×0.2mm CFRP stacked layers and two thin epoxy-based adhesive layers. The specimens have been manufactured by means of a compression-curing process in which the different materials are stacked and, thanks to die pressure and temperature, the curing process is completed in a relatively short time (15˜20 minutes). The specimens have been tested by means of simple tension test showing that, for the MS-CFRP material, the smaller the hole the smaller the maximum bearable load. Moreover, specimens with the same hole sizes have been bolted together with class 12 resistance bolts and tested by means of tensile test, allowing to determine the maximum transferable load between the two MS-CFRP plates. Aiming to prove the improvement in the specific transferable load, experiments on only-steel specimens with the same weight of the MS-CFRP ones and joined with the same method and bolts have been carried out, allowing to conclude that, for the 9mm hole bolted plates, the proposed material has a specific maximum transferable 27% higher than that of the steel composing their skins.