Self-transcendence and well-being in homeless adults.

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Runquist, Jennifer J; Reed, Pamela G

2007-03-01

This study examines the relationships of spiritually and physically related variables to well-being among homeless adults. A convenience sample of 61 sheltered homeless persons completed the Spiritual Perspective Scale, the Self-Transcendence Scale, the Index of Well-Being, and items measuring fatigue and health status. The data were subjected to correlational and multiple regression analysis. Positive, significant correlations were found among spiritual perspective, self-transcendence, health status, and well-being. Fatigue was inversely correlated with health status and well-being. Self-transcendence and health status together explained 59% of the variance in well-being. The findings support Reed's theory of self-transcendence, in which there is the basic assumption that human beings have the potential to integrate difficult life situations. This study contributes to the growing body of evidence that conceptualizes homeless persons as having spiritual, emotional, and physical capacities that can be used by health care professionals to promote well-being in this vulnerable population.

Self-transcendence and nurse-patient interaction in cognitively intact nursing home patients.

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Haugan, Gørill; Rannestad, Toril; Hanssen, Brith; Espnes, Geir A

2012-12-01

The aim of this study was to test whether nurse-patient interaction affects cognitively intact nursing home patients' interpersonal and intrapersonal self-transcendence, as well as testing the psychometric properties of the Nurse-Patient Interaction Scale (NPIS). Self-transcendence is considered a spiritual developmental process of maturity in adulthood, and a vital resource of well-being at the end of life. The concept of self-transcendence has previously been explored in various populations, yet the nurse-patient interactions' potential influence on self-transcendence in nursing home patients has not been published previously. A cross-sectional design employing the Self-Transcendence Scale and the NPIS was adopted. A sample of 202 cognitively well-functioning nursing home patients in Norway was selected. The statistical analyses were carried out using lisrel 8.8 and structural equation modelling. Structural equation modelling-analysis indicates statistical significant effect of nurse-patient interaction on the patients' self-transcendence. Direct influence on the intrapersonal and indirect influence on the interpersonal self-transcendence aspects was disclosed. Nurse-patient interaction significantly affected both interpersonal and intrapersonal self-transcendence among cognitively intact nursing home patients. Hence, facilitating caring interventions can be significantly beneficial to older patients' self-transcendence and thereby well-being, both emotional and physical. Caring behaviour signifies the vital and ultimate qualitative nursing behaviour, which promotes self-transcendence and thereby well-being. These findings are important for clinical nursing that intends to increase patients' well-being. © 2012 Blackwell Publishing Ltd.

Increased self-transcendence in patients with intractable diseases.

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Iwamoto, Rie; Yamawaki, Niwako; Sato, Takeshi

2011-12-01

Patients with intractable disease require long-term treatment and experience repeated bouts of progressive symptoms and resolutions, which cause them severe suffering. The aim of this study was to elucidate the concepts of self-transcendence and subjective well-being in patients with intractable disease. Forty-four patients with intractable disease (men/women: 22/22) participated. The diseases of the participants were classified into five systems: (i) neural/muscle system; (ii) digestive system; (iii) immunity/blood system; (iv) visual system; and (v) bone/joint system. The controls were 1854 healthy individuals (men/women: 935/869). Participants completed the Self-Transcendence Scale (STS) and the Japanese version of the World Health Organization-Subjective Inventory. The Japanese version of the Mini-International Neuropsychiatric Interview was also used for the intractable disease group. Analysis of covariance found a significant increase in STS score among the intractable disease group (P self-transcendence. The results also showed that there was a strong correlation between self-transcendence and respondents' subjective well-being. Our results suggest that patients with life-changing intractable disease can have a high level of self-transcendence, which may lead them to regain mental well-being, and increase their psychological health even in situations that cause physical and mental suffering. © 2011 The Authors. Psychiatry and Clinical Neurosciences © 2011 Japanese Society of Psychiatry and Neurology.

Transcendence, Taxis, Trust: Richard Kearney and Jacques Derrida

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Ulrich Schmiedel

2017-03-01

Full Text Available Whatever else it takes to drive a taxi, it takes trust. Day after day, the driver has to decide whether the other is or is not trustworthy. I take the taxi as a test case to analyze and assess Richard Kearney’s diacritical hermeneutics of the other. I argue that Kearney functionalizes the concept of transcendence in order to connect the transcendence of the finite other to the transcendence of the infinite other. However, in his central critique of the deconstructionists following Jacques Derrida, Kearney counters his connection. While Kearney’s critique of Derrida’s account of absolute alterity is correct and compelling, I argue that Derrida’s critique of a distinction between the trustworthy other and the non-trustworthy other might be more crucial than Kearney contends. Insisting on openness to the other’s otherness, Derrida provokes any hermeneutic of the other to trust in transcendence. The taxi is taken as a test to illustrate the implications which diacritical and deconstructive drivers might have for evaluating the entanglement of ethics and eschatology—inside and outside the taxi.

Self-transcendence and family caregivers of adults with dementia.

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Acton, G J; Wright, K B

2000-06-01

Research has documented that caring for a family member with dementia is stressful and burdensome. However, difficult life experiences such as fear, loss, and grief may help persons move beyond a concern for self toward a larger perspective and concern for others. Both positive and negative experiences can promote positive movement toward growth and development. This movement has been described as self-transcendence, or the ability to look beyond the self and present difficulties, to extend concern to others, and to find personal meaning and wholeness in the context of life-changing events. The family caregiving experience with its inherent difficulties might provide the impetus for such a movement toward self-transcendence. The purpose of this article is to examine the concept of self-transcendence, explore its linkages to the caregiving experience, and suggest potential strategies to assist family caregivers to achieve self-transcendence.

Promotion of Self-Transcendence in a Multiple Sclerosis Peer Support Groups

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Tahereh Ashktorab

2014-05-01

Full Text Available Background: Self-transcendence can organize the challenges of multiple sclerosis patients to achieve and maintain a constant state of well-being and sense of integrity in the disease process. As a research based on self-transcendence didn't done in Iran, the present study was conducted to evaluate the effectiveness of peer groups on promoting selftranscendence level in multiple sclerosis (MS patients. Materials and Methods: This study is a before and after quasi-experimental study that was conducted on 33 patients with confirmed MS participated in three peer support groups: 10 men in male group, 11 women in female group and 12 men and women in mixed group. Eight weekly sessions and each session was 2 hours were held. Data collection tool was Self-Transcendence Scale (STS with 15 item and Cronbach's coefficient was 0.68 that after modifying, it increased to 0.81. Patients completed self administered questionnaires pre- and post of sessions. Results: Results showed that peer support groups promote the self-transcendence (p=0.001 with increases in mean self-transcendence scores in all 3 groups (men group: 0.008, women group 0.005 and mixed group: 0.003. Comparing scores before and after intervention demonstrated that self-transcendence increased equally in all groups. Conclusion: The results showed an improving in self-transcendence in peer support group participants at the end of the intervention. The results can be used in areas of nursing education and management. It is proposed that the self-transcendence assessment to be done in other chronic disease in order to evaluate its efficiency.

Space, Art and Transcendence

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Ricardo Pinilla Burgos

2017-09-01

Full Text Available In the light of Heidegger’s analysis of space and art, and its link with a milestone for modern sculpture such as Eduardo Chillida, space is presented, together with time, as a fundamental element of art and especially of sculpture and architecture. Space is not a homogeneous neutral background, but an original phenomenon that compromises from the beginning the creation and the peculiar kind of transcendence to which every work of art invites us. Every work submerges us on one side in a feverish, sensitive and bodily immanence, in the mystery of the sensitive (aesthetic that we are, but aswell it takes us beyond or nearer than the conventional meanings and relations and our situation. From here, we will consider whether and how we can put the aesthetic experience of space in relation to the transcendence of which religion commonly speaks, illuminated in turn from the study of the sacred of Mircea Eliade.

A Systematic Review of Transcendent States Across Meditation and Contemplative Traditions.

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Wahbeh, Helané; Sagher, Amira; Back, Wallis; Pundhir, Pooja; Travis, Frederick

Across cultures and throughout history, transcendent states achieved through meditative practices have been reported. The practices to attain transcendent states vary from transcendental meditation to yoga to contemplative prayer, to other various forms of sitting meditation. While these transcendent states are ascribed many different terms, those who experience them describe a similar unitive, ineffable state of consciousness. Despite the common description, few studies have systematically examined transcendent states during meditation. The objectives of this systematic review were to: 1) characterize studies evaluating transcendent states associated with meditation in any tradition; 2) qualitatively describe physiological and phenomenological outcomes collected during transcendent states and; 3) evaluate the quality of these studies using the Quality Assessment Tool. Medline, PsycINFO, CINAHL, AltHealthWatch, AMED, and the Institute of Noetic Science Meditation Library were searched for relevant papers in any language. Included studies required adult participants and the collection of outcomes before, during, or after a reported transcendent state associated with meditation. Twenty-five studies with a total of 672 combined participants were included in the final review. Participants were mostly male (61%; average age 39 ± 11 years) with 12.7 ± 6.6 (median 12.6; range 2-40) average years of meditation practice. A variety of meditation traditions were represented: (Buddhist; Christian; Mixed (practitioners from multiple traditions); Vedic: Transcendental Meditation and Yoga). The mean quality score was 67 ± 13 (100 highest score possible). Subjective phenomenology and the objective outcomes of electroencephalography (EEG), electrocardiography, electromyography, electrooculogram, event-related potentials, functional magnetic resonance imaging, magnetoencephalography, respiration, and skin conductance and response were measured. Transcendent states were most

The Transcendence in Lucian Blaga’s Philosophical Thinking

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Stelian Manolache

2016-03-01

Full Text Available On the occasion of the conference on Transcendence and Immanence - a topic buiding on the dialogue between philosophy and theology in the modern and post-modern time -, among the produced subjects, a discussion was held on the role played in respect with this dailogue by the inter-war famous philosophers, such as Lucian Blaga and Dumitru Stăniloaie. Below, we will present the issue of Transcendence according the the philosopher-poet Lucian Blaga’s vision; his vision is tructured into a Trilogy in his work: The Trilogy of Knowledge - The Dogmatic Aeon, The Luciferic Knowledge, The Transcendental Censorship - The Trilogy of the Culture - Horizon and Style; The Mioritic Space; The Genesis of the Metaphor and The Meaning of Culture - and The Trilogy of Values - Science and Creation; Magic Thinking and Religion; Art and Value. In these trilogies, the philosopher - poet elaborates, from an original metaphysical point of view, on the dimension of the knowledge of Transcendence - which he would define in in The Horizon of Mystery and Revelation. His vision will be addressed in a new theory of knowledge, which the philosopherpoet Lucian Blaga would distinguish as Paradisiac knowledge and Lucifer knowledge, within a new Metaphysics that would allow access to Transcendence and to the wonders beyond. Postulating the existence of certain faculties of Conscience, his Metaphysics would become, according to the Theory of Transcendence, a must for the human spirit; a proof for his approach would be the great philosophical systems of the world, from the antique to the modern.

Wounded Leader: An Archetypal Embodiment of Compassionate Transcendent Leadership

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Mears, Kathryn

2009-01-01

The purpose of this study was to seek to further the formation of the emerging transcendent leadership model by exploring the archetypal image identified as wounded leader. The wounded leader archetype is introduced as a leadership style of influence that fits well within the framework of the transcendent leadership model. This study…

Self-transcendence in older men attending a prostate cancer support group.

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Chin-A-Loy, S S; Fernsler, J I

1998-10-01

Self-transcendence has been shown to be related to well-being in older adults, women with breast cancer, women with AIDS, gay men with AIDS, and a healthy population. The purpose of this descriptive pilot study was to examine self-transcendence in another high-priority population: older men with prostate cancer. A convenience sample of 23 men, age 60 and older (M = 69), from three prostate cancer support groups completed Reed's Self-Transcendence Scale (STS) and a demographic data form. The men were predominantly white (82.6%), of the Catholic faith (56.5%), married (78.3%), and not working (87.0%). Over half (65.2%) had a college degree or higher; most viewed their health as good (69.6%) or excellent (21.7%); and the majority (56.5%) viewed their prostate cancer as affecting some of their daily activities. These men scored high on the STS (M = 50.07), which was consistent with previous findings in other populations. Findings of this study contribute to Reed's middle-range theory of self-transcendence. The discovery that self-transcendence is relevant to this group of older men with prostate cancer provides a basis for nurses to investigate the phenomenon in this population and help their clients explore the benefits of the self-transcendence resource.

Transcendence, ethics, and Mobil Oil: a rhetorical investigation

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Williamson, L.A.

1982-01-01

Since 1970 the Mobil Oil Corporation has been widely recognized as the self-appointed champion of corporate America's right to advocate. Corporate advocacy, as distinguished from other forms of external corporate communication, is concerned with the modification of corporate images and those social and political issues directly linked to the well-being of the corporation. Kenneth Burke's theory of transcendence serves as the central critical referent in the critique of Mobil's advocacy. By evoking elaborate transcendent frames of reference, Mobil seeks to identify its actions with higher syntheses that allow them to transcend the guilt produced by identifications with lesser orders. Mobil evokes two ultimate frames which are recurrent in their transcendent identifications: American energy independence and freedom of expression. In the latter part of this investigation, Sidney Hook's ethics of controversy was offered as an ethical referent. Two levels of analysis were conducted: first, three major types of arguments against Mobil's advocacy were evaluated; second, Mobil's discourse was evaluated. The conclusion was reached that Mobil's advocacy is largely an ethical form of American democratic discourse. In the final section of this investigation, the heuristic values of this critique were discussed.

The role of self-transcendence: a missing variable in the pursuit of successful aging?

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McCarthy, Valerie Lander; Ling, Jiying; Carini, Robert M

2013-07-01

While successful aging is often defined as the absence of disease and disability or as life satisfaction, self-transcendence may also play an important role. The objective of this research was to test a nursing theory of successful aging proposing that transcendence and adaptation predict successful aging. In this cross-sectional exploratory study, a convenience sample of older adults (N = 152) were surveyed about self-transcendence, proactive coping, and successful aging. Using hierarchical multiple regression, self-transcendence, proactive coping, and all control variables (i.e., sex, race, perceived health, place of residence) together explained 50% of the variance in successful aging (p self-transcendence and proactive coping predict successful aging. Self-transcendence was the only significant contributor to this multidimensional view of successful aging. Self-transcendence is an important variable in the pursuit of successful aging, which merits further investigation. Copyright 2013, SLACK Incorporated.

Self-transcendence in cognitively intact nursing-home patients: a resource for well-being.

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Haugan, Gørill; Rannestad, Toril; Hammervold, Randi; Garåsen, Helge; Espnes, Geir Arild

2013-05-01

This article reports an empirical study of self-transcendence in cognitively intact nursing-home patients. The aim was to investigate the interrelationships between self-transcendence and nursing-home patients' physical, social, emotional and functional well-being. Finding new and alternative approaches to increase well-being among nursing-home patients is highly warranted. Self-transcendence is considered a developmental process of maturity in adulthood and a vital resource for well-being at the end of life, thus self-transcendence could be a useful approach. Cross-sectional The self-transcendence scale and the Functional Assessment of Cancer Therapy General (FACT-G) Quality of Life questionnaire were used. A sample of 202 cognitively intact nursing-home patients in Mid-Norway was selected to respond to the instruments in 2008 and 2009. Analysis was applied by means of LISREL 8·8 Structural Equation Modelling. A two-factor construct of self-transcendence showed that intrapersonal self-transcendence directly affected functional well-being and indirectly influenced physical, emotional and functional well-being. Interpersonal self-transcendence directly affected social and emotional well-being. Additionally important influences were disclosed from functional to emotional and from emotional to physical well-being. Finding nursing interventions to enhance both intrapersonal and interpersonal self-transcendence might benefit nursing-home patients' overall well-being. In a holistic perspective of body-mind-spirit, this research generates new-research questions about the pathways between the different dimensions of well-being in nursing-home patients, which is important to holistic nursing practice. © 2012 Blackwell Publishing Ltd.

Facilitation of self-transcendence in a breast cancer support group.

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Coward, D D

1998-01-01

To examine the feasibility and patterns of effectiveness of a breast cancer support group intervention specifically designed to facilitate self-transcendence views and perspectives that would enhance emotional and physical well-being. Pre-experimental design pilot intervention study with a quantitative approach to data analysis. Survivor-established breast cancer resource center in Austin, TX. Women with recently diagnosed breast cancer (N = 16) participating in 90-minute support group sessions that met weekly for eight weeks. Theory-driven support group intervention facilitated by an oncology clinical nurse specialist, a psychotherapist, and a breast cancer survivor. Activities planned for individual sessions were based on self-transcendence theory, cancer support group literature, and the facilitators' extensive previous support group experience. Self-transcendence, emotional well-being, physical well-being. Good networking, coordination, and follow-up were essential for participant recruitment and retention throughout the intervention period. Although specific theory-driven activities were planned for group sessions, facilitators maintained flexibility in meeting immediate concerns of the participants. Relationships among participants' scores on study variables indicated an association between self-transcendence and emotional well-being. Scores on self-transcendence and well-being variables at the end of the intervention increased from baseline, but only functional performance status, mood state, and satisfaction with life reached statistical significance. The pilot study was invaluable in providing direction for the conduct of future experimental studies. Provides preliminary support for the use of theory-driven activities for promotion of self-transcendence views and behaviors within a cancer support group setting.

Self-transcendence and emotional well-being in women with advanced breast cancer.

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Coward, D D

1991-07-01

Self-transcendence has been associated, in previous studies, with stressful life events and emotional well-being. This study examined the relationships among self-transcendence, emotional well-being, and illness-related distress in women with advanced breast cancer. The study employed a cross-sectional correlational design in a convenience sample (n = 107) of women with Stage IIIb and Stage IV breast cancer. Subjects completed a questionnaire that included Reed's Self-Transcendence Scale; Bradburn's Affect Balance Scale (ABS); a Cognitive Well-Being (CWB) Scale based on work by Campbell, Converse, and Rogers; McCorkle and Young's Symptom Distress Scale (SDS); and the Karnofsky Performance Scale (KPS). Data were analyzed using factor analytic structural equations modeling. Self-transcendence decreased illness distress (assessed by the SDS and the KPS) through the mediating effect of emotional well-being (assessed by the ABS and the CWB Scale). Self-transcendence directly affected emotional well-being (beta = 0.69), and emotional well-being had a strong negative effect on illness distress (beta = -0.84). A direct path from self-transcendence to illness distress (beta = -0.31) became nonsignificant (beta = -0.08) when controlling for emotional well-being. Further research using longitudinal data will seek to validate these relationships and to explain how nurses can promote self-transcendence in women with advanced breast cancer, as well as in others with life-threatening illnesses.

The immanence and transcendence of God in Adamic incarnational Christology: An African ethical reflection for the public

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Vhumani Magezi

2016-03-01

Full Text Available This article argues that the transcendence and immanence of God amplified in Christ should influence African believers� private and public ethics. It accomplishes this by engaging transcendence and immanence of God in the traditional African worldview. The African traditional worldview in many respects believes the transcendent God whose immanence is mediated by lesser spiritual intermediary powers. In responding to this view of God�s transcendence and immanence, we discuss the amplified transcendence and immanence of God in the Adamic incarnational Christological model. This model argues that in the incarnation, God�s transcendence and immanence is amplified by his assumption of our human mode of existence as the New Adam for our redemption. That is, even though God has always been transcendent and present within his creation before the incarnation, his immanence within humanity is amplified by God becoming man in and through Jesus Christ as the New Adam. The ascension of Jesus Christ does not diminish God�s presence within Christians. God continues to have his personal presence within believers through the dynamic presence of the Holy Spirit among them. The transcendence and immanence of God (amplified in Christ therefore is brought to bear in the private and public ethics of Christians. In contrast to the limited immanence of human beings, God�s immanence is infinite. That is, there is nothing human beings can do which is outside of God�s reach and knowledge. It is from this perspective that African Christians are encouraged to live lives conscious of the infinite-immanent God, who sees both their private and public lives. The private and public life of believers should resemble God�s character and behaviour demonstrated by Jesus Christ, God incarnate, in his earthly ministry. Thus, the transcendence and immanence of God amplified in Christ influences African believers to live as the true ambassadors of Christ who exhibit

The self-transcendence scale: an investigation of the factor structure among nursing home patients.

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Haugan, Gørill; Rannestad, Toril; Garåsen, Helge; Hammervold, Randi; Espnes, Geir Arild

2012-09-01

Self-transcendence, the ability to expand personal boundaries in multiple ways, has been found to provide well-being. The purpose of this study was to examine the dimensionality of the Norwegian version of the Self-Transcendence Scale, which comprises 15 items. Reed's empirical nursing theory of self-transcendence provided the theoretical framework; self-transcendence includes an interpersonal, intrapersonal, transpersonal, and temporal dimension. Cross-sectional data were obtained from a sample of 202 cognitively intact elderly patients in 44 Norwegian nursing homes. Exploratory factor analysis revealed two and four internally consistent dimensions of self-transcendence, explaining 35.3% (two factors) and 50.7% (four factors) of the variance, respectively. Confirmatory factor analysis indicated that the hypothesized two- and four-factor models fitted better than the one-factor model (cx (2), root mean square error of approximation, standardized root mean square residual, normed fit index, nonnormed fit index, comparative fit index, goodness-of-fit index, and adjusted goodness-of-fit index). The findings indicate self-transcendence as a multifactorial construct; at present, we conclude that the two-factor model might be the most accurate and reasonable measure of self-transcendence. This research generates insights in the application of the widely used Self-Transcendence Scale by investigating its psychometric properties by applying a confirmatory factor analysis. It also generates new research-questions on the associations between self-transcendence and well-being.

Luce Irigaray and Horizontal Transcendence

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Halsema, J.M.

2010-01-01

This book offers an interpretation of the work of the Belgian philosopher Luce Irigaray (1930) as an ethical and phenomenological endeavor and – building upon that interpretation – considers her thoughts about transcendence and spirituality. It continues and extends the investigation of Irigaray’s

Demystifying self-transcendence for mental health nursing practice and research.

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Reed, Pamela G

2009-10-01

Because human development is an integral aspect of life, pathways to mental health necessarily involve developmentally based issues or resources. This column provides an overview of self-transcendence as one developmentally based resource for mental health. The Self-Transcendence Scale is presented to encourage its use in mental health nursing practice and research.

The Rothko Chapel Paintings and the Urgency of the Transcendent Experience

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Stoker, W.

2008-01-01

Since the Romantic period, painters have no longer made use of traditional Christian iconography to express religious transcendence. Taking their cue from Schleiermacher's Reden Über die Religion, painters have sought for new, personal ways to express religious transcendence. One example is Caspar

5-HT 1A polymorphism and self-transcendence in mood disorders.

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Lorenzi, Cristina; Serretti, Alessandro; Mandelli, Laura; Tubazio, Viviana; Ploia, Cristina; Smeraldi, Enrico

2005-08-05

Recently, an association between serotonin 1A receptor binding potential and self-transcendence scores at the temperament and character inventory (TCI) has been reported. We tested involvement of 5-HT(1A) gene in this trait, in a sample of 40 remitted mood disorder patients. Subjects with the 5-HT(1A)*C/C genotype showed significantly lower scores at the total self-transcendence and at the sub-scales of transpersonal identification and spiritual acceptance. Our preliminary results further support the involvement of the serotoninergic pattern in the self-transcendence character trait. (c) 2005 Wiley-Liss, Inc.

Assessing the Psychoeducational Approach to Transcendence and Health Program: An Intervention to Foster Self-Transcendence and Well-Being in Community-Dwelling Older Adults.

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McCarthy, Valerie Lander; Bowland, Sharon; Hall, Lynne A; Connelly, Jennifer

2015-12-01

The late-life developmental process of self-transcendence shapes elders' perspectives on self, others, the nature of this world, and of a dimension beyond the here and now. This qualitative pilot study evaluated the Psychoeducational Approach to Transcendence and Health (PATH) Program, a psychoeducational intervention to promote self-transcendence and well-being in community-dwelling women at a senior center. The intervention involved eight weekly group sessions using group processes, mindfulness practices, creative experiences, and independent at-home practice. The findings supported the underlying theory-based structure and content of the intervention and indicated the intervention may empower elders to attend to self-care, develop acceptance, and learn new skills associated with health and well-being, thus merits further study. Based on insights gained from facilitators' and participants' experiences and perceptions, the intervention will be revised and strengthened. © The Author(s) 2015.

Spiritual Transcendence and Psychological Adjustment: The Moderating Role of Personality in Burn Patients.

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Jibeen, Tahira; Mahfooz, Musferah; Fatima, Shamem

2017-08-30

The current study examined the moderating role of personality traits (neuroticism and extraversion) on the relationship between spiritual transcendence and positive change, and spiritual transcendence and distress in burn patients. The sample (N = 98) comprised adult burn patients (age = 25-50) admitted to three hospitals in Lahore, Pakistan. They were assessed according to a demographic information sheet, the NEO Personality Inventory (McCrae and Costa in J Personal Soc Psychol 52:81-90, 1987), the Spiritual Transcendence Index (Seidlitz et al. in J Sci Study Relig 41:439-453, 2002), the Depression, Anxiety, Stress Scales-21 (Lovibond and Lovibond in Manual for the Depression Anxiety Stress scales, Psychology Foundation, Sydney, 1995), and the Perceived Benefit Scales (McMillen and Fisher in Soc Work Res 22(3):173-186, 1998). Stepwise moderated regression analysis showed that both personality traits (neuroticism and extraversion) played a moderating role in the relationship between spiritual transcendence and positive change, and spiritual transcendence and distress in burn patients. The findings highlight the potential role spiritual transcendence may have in understanding and improving the psychological adjustment of burn patients.

Nurse-patient interaction is a resource for hope, meaning in life and self-transcendence in nursing home patients.

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Haugan, Gørill

2014-03-01

Spiritual dimensions such as hope, meaning in life and self-transcendence have been found to be predictors of successful ageing, life satisfaction and well-being in older individuals. Connectedness and communicating with others have been seen to facilitate hope, meaning in life and self-transcendence among nursing home patients. This study aimed to investigate the associations between hope, meaning in life, self-transcendence and nurse-patient interaction in a nursing home population. A cross-sectional design was employed, collecting data in 44 different Norwegian nursing homes (NHs) from 250 patients who met the inclusion criteria. Approval by all regulatory institutions dealing with research issues in Norway and the Management Unit at the 44 NHs was obtained. A sample of 202 cognitively intact nursing home patients responded to the Herth Hope Index, the Purpose in Life test, the Self-Transcendence Scale and the Nurse-Patient Interaction Scale. A structural equation model (SEM) of the hypothesized relationships between the constructs was tested. The SEM model fit well with the present data. Significant direct relationships of nurse-patient interaction on hope, meaning in life and self-transcendence were displayed. Meaning and the interconnectedness dimension of hope appeared to be particularly dynamic resources, revealing significant influences on all the constructs in the SEM model tested. Nurse-patient interaction influences hope, meaning in life and self-transcendence in cognitively intact nursing home patients and might be an important resource in relation to patients' health and global well-being. Thus, care providers are above all fundamental for nursing home patients. Advancing caregivers' interacting and communicating skills might facilitate patients' health and global well-being and inspire professional caregivers as they perform their daily care practices. More research of the effectiveness of such strategies is greatly needed. The SEM model tested

A Closer Look at Transcendence and Its Relationship to Mental Health.

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Peteet, John R

2018-04-01

Experiences of transcendence can promote growth, creativity and altruism, but often exist in tension with critical thought and can feature problematically in certain mental disorders. Identification of the core elements in the experience of transcendence-suspending disbelief, being moved or inspired, surrendering oneself and identifying within a larger context, can clarify its relationship to psychopathology, and the basis for a clinician's role. To help individuals engage transcendent resources well, clinicians can help patients recognize how depression and trauma may interfere with engagement, masochistic and magical tendencies may distort healthy self-surrender, and vulnerability to social pressure may interfere with mature identification with a larger context or community.

The relationships between self-transcendence and spiritual well-being in cognitively intact nursing home patients.

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Haugan, Gørill; Rannestad, Toril; Hammervold, Randi; Garåsen, Helge; Espnes, Geir A

2014-03-01

Self-transcendence is considered a developmental process of personal maturity and a vital resource of well-being in later adulthood. Measurement of the associations between self-transcendence and spiritual well-being in cognitively intact nursing home patients has not been previously published. The aim of this study was to identify the relationships between self-transcendence and spiritual well-being in cognitively intact nursing home patients. A cross-sectional design using the self-transcendence scale and the FACIT-Sp spiritual well-being questionnaire was adopted. A sample of 202 cognitively intact nursing home patients in mid-Norway was selected to respond to the questionnaires in 2008 and 2009. Statistical analyses were conducted using lisrel 8.8 (Scientific Software International, Chicago, IL, USA) and structural equation modelling. A hypothesised structural equation model comprising a two-factor construct of self-transcendence and a three-factor construct of spiritual well-being demonstrated significant direct relationships between self-transcendence and spiritual well-being and total effects of self-transcendence on spiritual well-being. Facilitating patients' self-transcendence, both interpersonally and intrapersonally, might increase spiritual well-being among cognitively intact nursing home patients, which is seen to be of great importance to nursing home patients' overall satisfaction and satisfaction with staff. The two-factor construct of self-transcendence and the three-factor construct of FACIT-Sp allow a more complex examination of the associations between the constructs and prove more specific guidelines for nursing interventions promoting well-being in nursing home patients. © 2013 Blackwell Publishing Ltd.

Self-transcendence and medication adherence in older adults with hypertension.

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Thomas, Nezbile F; Dunn, Karen S

2014-12-01

The purpose of this study was to examine the relationship between self-transcendence and medication adherence among older adults prescribed antihypertensive medication. Descriptive, correlational research design. Forty-six older adults who were prescribed antihypertensive medications from an independent living facility participated in this study. Participants were given a survey that included a demographic questionnaire, the Morisky Medication Adherence Scale, and Reed's Self-Transcendence Scale. No significant relationship was found between medication adherence and self-transcendence (r = -.20, p = .18). Ninety percent of the participants however, admitted to cutting back or stopping their medication without notifying their providers. Continued investigation is needed to identify reasons why older adults fail to adhere to taking prescribed hypertension medications in order to improve health outcomes in this population. © The Author(s) 2014.

Vulnerability to alcohol consumption, spiritual transcendence and psychosocial well-being: test of a theory

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Luz Patricia Díaz Heredia

2016-01-01

Full Text Available Abstract Objective: to demonstrate the relations among vulnerability, self-transcendence and well-being in the young adult population and the effect of each of these variables on the adoption of low-risk consumption conducts. Method: quantitative and cross-sectional correlation study using structural equations analysis to test the relation among the variables. Results: an inverse relation was evidenced between vulnerability to alcohol consumption and spiritual transcendence (β-0.123, p 0.025 and a direct positive relation between spiritual transcendence and psychosocial well-being (β 0.482, p 0.000. Conclusions: the relations among the variables spiritual transcendence, vulnerability to alcohol consumption and psychosocial well-being, based on Reed's Theory, are confirmed in the population group of young college students, concluding that psychosocial well-being can be achieved when spiritual transcendence is enhanced, as the vulnerability to alcohol consumption drops.

Self-transcendence as a measure of spirituality in a sample of older Australian twins.

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Kirk, K M; Eaves, L J; Martin, N G

1999-06-01

Measures of self-transcendence, physical health and psychological well-being were included in a self-report Health and Lifestyle questionnaire administered to Australian twins aged over 50 between 1993 and 1995. Self-transcendence appears to be higher among older Australian women than men, and was significantly associated with religious affiliation, marital status (in women) and age (in men). No strong correlations were observed between self-transcendence and any measure of psychological or physical health. Additive genetic effects were found to be important in influencing self-transcendence, with heritability estimates of 0.37 and 0.41 for men and women respectively, whilst shared environment effects were not found to be significant. Multivariate modelling of self-transcendence scores and self-reported church attendance behavior indicated substantially different etiologies for these variables, with implications for methods of investigation of religiosity and spirituality.

Self-transcendence and spiritual well-being in the Amish.

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Sharpnack, Patricia A; Quinn Griffin, Mary T; Benders, Alison M; Fitzpatrick, Joyce J

2011-06-01

Self-transcendence, the ability to expand one's relationship to others and the environment, has been found to provide hope which helps a person adapt and cope with illness. Spiritual well-being, the perception of health and wholeness, can boost self-confidence and self esteem. The purpose of this descriptive correlational study was to describe the relationship between self-transcendence and spiritual well-being in adult Amish. A random sample of Old Order Amish was surveyed by postal mail; there were 134 respondents. Two valid and reliable questionnaires were used to measure the key variables. The participants had high levels of self-transcendence and spiritual well-being and there was a statistically significant positive relationship between the two variables. The findings from this study will increase nurses' awareness of the holistic nature of the Amish beliefs and assist nurses in serving this population. Additional research is needed to develop further understanding of the study variables among the Amish.

In your face: Transcendence in embodied interaction

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Shaun eGallagher

2014-07-01

Full Text Available In cognitive psychology, studies concerning the face tend to focus on questions about face recognition, theory of mind and empathy. Questions about the face, however, also fit into a very different set of issues that are central to ethics. Based especially on the work of Levinas, philosophers have come to see that reference to the face of another person can anchor conceptions of moral responsibility and ethical demand. Levinas points to a certain irreducibility and transcendence implicit in the face of the other. In this paper I argue that the notion of transcendence involved in this kind of analysis can be given a naturalistic interpretation by drawing on recent interactive approaches to social cognition found in developmental psychology, phenomenology, and the study of autism.

Cross-cultural comparison of self-transcendent wisdom between the United States and Korea.

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Lee, Sulim; Choun, Soyoung; Aldwin, Carolyn M; Levenson, Michael R

2015-06-01

Whether wisdom is a culturally-specific or universal construct is a matter of some debate (see Curnow 1999; Grossman et al. Psychological Science, 2012). This study compared similarities and differences in the factor structure of a measure of wisdom focused on self-transcendence in U.S. (n = 305, M(age) = 33.99) and Korean samples (n = 838, M(age) = 30.28), with ages ranging from 20 to 73). The Adult Self-Transcendence Inventory (ASTI; Levenson et al. International Journal of Aging and Human Development, 60, 127-143, 2005) has two factors, self-transcendence and alienation, the latter of which was included to differentiate between social withdrawals due to contemplative practices versus that due to depression. Confirmatory factor analyses found a partial scalar factorial invariance model fit the data best, indicating that the factor structure of the ASTI is largely equivalent and that the construct is comparable across the two cultures. Regression analyses showed that age and religiousness were related to self-transcendence and alienation. Education was related to self-transcendence only. The interaction between age and culture was significant on alienation; alienation was higher in mid-life Koreans but not in Americans, which may reflect either age or cohort effects. Thus, self-transcendence may be a more universal measure of wisdom than those based on pragmatics or cognitive functioning.

Family Interdependence, Spiritual Perspective, Self-Transcendence, and Depression Among Korean College Students.

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Kim, Suk-Sun; Hayward, R David; Gil, Minji

2017-07-17

The purpose of this study was to examine the mechanisms that might account for the effects of spirituality and self-transcendence on Korean college students' depression among 197 Korean fathers, mothers, and children. A structural equation analysis indicated that spiritual perspective related to lower depression through the mediating pathway of self-transcendence for individuals. Mothers' spiritual perspective and self-transcendence related to their children's depression through the mediating pathway of their own depression, but the same was not true for fathers. Findings help explicate the intergenerational transmission of depression and important predictors of depression related to spirituality.

Psychometric Properties of the Persian Version of Self-Transcendence Scale: Adolescent Version.

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Farahani, Azam Shirinabadi; Rassouli, Maryam; Yaghmaie, Farideh; Majd, Hamid Alavi; Sajjadi, Moosa

2016-04-01

Given the greater tendency during adolescence toward risk-taking, identifying and measuring the factors affecting the adolescents' health is highly important to ensure the efficacy of health promoting interventions. One of these factors is self-transcendence. The aim of this study was to assess the psychometric features of the Self-Transcendence Scale (adolescents' version) in students in Tehran, the capital city of Iran. This research was conducted in 2015. For this purpose, 1210 high school students were selected through the multistage cluster sampling method. After the backward-forward translation, the psychometric properties of the scale were examined through the assessment of the (face and construct) validity and reliability (internal consistency and stability) of the scale. The construct validity was assessed using two methods, factor analysis, and convergence of the scale with the Hopefulness Scale for Adolescents. The result of face validity was minor modifications in some words. The exploratory factor analysis resulted in the extraction of two dimensions, with explaining 52.79% of the variance collectively. In determining the convergent validity, the correlation between hopefulness score and self-transcendence score was r=0.47 (PSelf-Transcendence Scale showed an acceptable validity and reliability and can be used in the assessment of self-transcendence in Iranian adolescents.

Identification and status revisited: the moderating role of self-enhancement and self-transcendence values.

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Roccas, Sonia

2003-06-01

Two studies examined the moderating role of the importance attributed to self-enhancement and self-transcendence values on the association of group status with identification. In the first study, students reported their personal value priorities, their identification with a group, and their perception of the status of that group. The more importance respondents attributed to self-enhancement and the less importance to self-transcendence, the more their identification with a group depended on the group's status. In the second study, the salience of self-enhancement and of self-transcendence values was experimentally manipulated. Identification with a group depended more on the status of that group when self-enhancement values were salient than when self-transcendence values were salient.

The effect of self-transcendence on depression in cognitively intact nursing home patients.

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Haugan, Gørill; Innstrand, Siw Tone

2012-01-01

Aims. This study's aim was to test the effects of self-transcendence on depression among cognitively intact nursing home patients. Background. Depression is considered the most frequent mental disorder among the elderly population. Specifically, the depression rate among nursing home patients is three to four times higher than that among community-dwelling elderly. Therefore, finding new and alternative ways to prevent and decrease depression is of great importance for nursing home patients' well-being. Self-transcendence is related to spiritual as well as nonspiritual factors, and it is described as a correlate and resource for well-being among vulnerable populations and at the end of life. Methods. A two-factor construct of the self-transcendence scale (interpersonal and intrapersonal) and the hospital anxiety and depression scale (HADS) was applied. A sample of 202 cognitively intact nursing home patients in central Norway was selected to respond to the questionnaires in 2008/2009. Results. A hypothesized SEM model demonstrated significant direct relationships and total effects of self-transcendence on depression. Conclusion and Implication for Practice. Facilitating patients' self-transcendence, both interpersonally and intrapersonally, might decrease depression among cognitively intact nursing home patients.

Vulnerability to alcohol consumption, spiritual transcendence and psychosocial well-being: test of a theory 1

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Heredia, Luz Patricia Díaz; Sanchez, Alba Idaly Muñoz

2016-01-01

Abstract Objective: to demonstrate the relations among vulnerability, self-transcendence and well-being in the young adult population and the effect of each of these variables on the adoption of low-risk consumption conducts. Method: quantitative and cross-sectional correlation study using structural equations analysis to test the relation among the variables. Results: an inverse relation was evidenced between vulnerability to alcohol consumption and spiritual transcendence (β-0.123, p 0.025) and a direct positive relation between spiritual transcendence and psychosocial well-being (β 0.482, p 0.000). Conclusions: the relations among the variables spiritual transcendence, vulnerability to alcohol consumption and psychosocial well-being, based on Reed's Theory, are confirmed in the population group of young college students, concluding that psychosocial well-being can be achieved when spiritual transcendence is enhanced, as the vulnerability to alcohol consumption drops. PMID:27276017

Some Reflections on Logic and Transcendence

DEFF Research Database (Denmark)

Øhrstrøm, Peter

2010-01-01

It is sometimes argued that the very existence of a notion of validity of logical inference on which all rational persons should agree is an indication of the existence of something transcendent. It has also been argued that logic can be used in order to demonstrate the problematic status of natu...

Facilitation of self-transcendence in a breast cancer support group: II.

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Coward, Doris Dickerson

2003-01-01

To pilot a second support group intervention study promoting self-transcendence perspectives and activities and to document changes over time in well-being in support group participants compared with nonparticipants. Quasiexperimental, partial randomization, preference trial design. An urban breast cancer resource center established by survivors. 41 women with newly diagnosed breast cancer were recruited, and 39 completed the study. 22 women participated in three intervention support groups; 17 were in a comparison group. The intervention was an eight-week, closed support group based on self-transcendence theory. Data were collected three times during 14 months. Support group intervention, self-transcendence, and emotional and physical well-being. The intervention group had lower scores than the comparison group on self-transcendence and well-being variables at baseline (time [T] 1). Scores were higher for both groups postintervention (T2), with no differences between groups. One year postintervention (T3), intervention group scores again were lower than comparison group scores. Intervention group T3 scores were unchanged from T2. Most potential participants were unwilling to risk being randomized into a nonpreferred group. Activities based on self-transcendence theory were associated with expanded perspectives and activities and an improved sense of well-being in support group participants at the end of the intervention, but not one year later. Findings from the pilot studies informed a study currently in progress. Nurses should maintain awareness of local resources for support and make that information available to women when they are newly diagnosed with breast cancer, during their treatment, and later.

Self-transcendence in stem cell transplantation recipients: a phenomenologic inquiry.

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Williams, Barbara J

2012-01-01

To understand the meaning of self-transcendence, or the ability to go beyond the self, for patients who have had a stem cell transplantation. A phenomenologic investigation guided by the interpretive philosophy of Heidegger. A cancer center in a major urban academic medical center. 4 men and 4 women ages 45-63 who had received a stem cell transplantation in the previous year. Two or three unstructured, open-ended interviews were conducted with each participant. Data were extracted, analyzed, and interpreted according to the Colaizzi method. Self-transcendence. Self-transcendence emerged as a process that was triggered by the suffering the participants experienced as they lived through the physical effects of the treatment, faced death, drew strength from within themselves, and perceived a spiritually influenced turning point. The experience of a human connection lessened their feelings of vulnerability in the process. As the participants recovered, they described being transformed both physically and personally. The findings from this study highlight the power inherent in patients to not only meet the challenges they face, but to grow from their experiences. The findings also highlight patients' deep need for a human connection and the power that nurses and other healthcare professionals have to provide that connection. The caring connections established by health-care professionals can ease the ability of patients to access the inner resource of self-transcendence and reduce their feelings of vulnerability.

Studies in Chemical Dynamics

International Nuclear Information System (INIS)

Rabitz, Herschel; Ho, Tak-San

2003-01-01

This final report draws together the research carried from February, 1986 through January, 2003 concerning a series of topics in chemical dynamics. The specific areas of study include molecular collisions, chemical kinetics, data inversion to extract potential energy surfaces, and model reduction of complex kinetic systems

The effect of HIV/AIDS disease progression on spirituality and self-transcendence in a multicultural population.

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Ramer, Lois; Johnson, Debra; Chan, Linda; Barrett, Mary Theresa

2006-07-01

This study examined the relationship of sociodemographic and clinical factors with spirituality and self-transcendence in people with HIV/AIDS. It involved 420 HIV/AIDS patients from an HIV clinic who were predominantly Hispanic (79%) and male (82%), with a mean age of 39 years. Subjects completed spirituality, self-transcendence, health status, and depression scales. Medical charts were reviewed to obtain demographics, current therapies, depression diagnosis, CD4 cells (sometimes called T-cells), and viral load levels. Self-transcendence was related to levels of energy (p self-transcendence or spirituality. The findings suggest the concept of self-transcendence may not be culturally meaningful to Hispanic patients. The development of valid and reliable tools specific for this population is important for future research.

The spiritual brain: selective cortical lesions modulate human self-transcendence.

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Urgesi, Cosimo; Aglioti, Salvatore M; Skrap, Miran; Fabbro, Franco

2010-02-11

The predisposition of human beings toward spiritual feeling, thinking, and behaviors is measured by a supposedly stable personality trait called self-transcendence. Although a few neuroimaging studies suggest that neural activation of a large fronto-parieto-temporal network may underpin a variety of spiritual experiences, information on the causative link between such a network and spirituality is lacking. Combining pre- and post-neurosurgery personality assessment with advanced brain-lesion mapping techniques, we found that selective damage to left and right inferior posterior parietal regions induced a specific increase of self-transcendence. Therefore, modifications of neural activity in temporoparietal areas may induce unusually fast modulations of a stable personality trait related to transcendental self-referential awareness. These results hint at the active, crucial role of left and right parietal systems in determining self-transcendence and cast new light on the neurobiological bases of altered spiritual and religious attitudes and behaviors in neurological and mental disorders. Copyright 2010 Elsevier Inc. All rights reserved.

Resonance and Transcendence of a Bodily Presence

DEFF Research Database (Denmark)

Petersen, Rikke Munck; Farsø, Mads

2018-01-01

This article elucidates how film may offer itself as ‘resonance tool’ for both representation and conception of space that can strengthen an alternative, phenomenological and haptic position of transcendence in architecture, a position from which landscapes and cities are thought, planned and dev...

Self-transcendence facilitates meaning-making and flow: Evidence from a pilot experimental study

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Osin, Evgeny N.

2016-06-01

Full Text Available We review the psychological theory of flow and focus on the notion of the autotelic personality, arguing that self-transcendence (understood within the existential tradition of Frankl and Längle as the individual’s ability to establish inner relationships with values can be viewed as a personality disposition conducive to flow experience. The study aimed to investigate the effects of situational task meaning and dispositional self-transcendence on productivity and flow experience. We present a pilot quasi-experimental study conducted in a student sample (N = 82 Students were asked to work in small-group settings on a creative task, which consisted in finding solutions to a social problem. Each group was randomly assigned to an instruction presenting the problem as happening either in a distant country (low-meaning or in their home country (high-meaning condition. The outcome variables were measures of flow, perceived meaning of the task, and satisfaction with time spent working. The solutions generated by the students were rated by three experts. The experimental manipulation had a main effect on the quality of the resulting solutions, but not on the subjective experience of the participants. A number of significant interaction effects were found, indicating that the associations of self-transcendence with experiential outcomes tended to be linear under the low-meaning condition, but curvilinear under the high-meaning condition. The findings suggest that self-transcendence is particularly beneficial to flow in situations with unclear meaning, but very high levels of self-transcendence may hinder flow in highly meaningful situations. Overall, the findings suggest that self-transcendence can be considered as a disposition of the autotelic personality.

Transcending Organization in Temporary Systems

DEFF Research Database (Denmark)

Stjerne, Iben Sandal

in temporary systems that lack stability and formal order. It advances our understanding of transcending organization in creative industries by adopting a practice based perspective. Empirically, the dissertation presents an in-depth study of the Danish film industry, which is an extreme case of a project...... film workers with different functional roles and six months of ethnographic study of film projects in the Danish film industry, in particular delving into the film project Antboy and its sequels....

The meaning of healing: transcending suffering.

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Egnew, Thomas R

2005-01-01

Medicine is traditionally considered a healing profession, but it has neither an operational definition of healing nor an explanation of its mechanisms beyond the physiological processes related to curing. The objective of this study was to determine a definition of healing that operationalizes its mechanisms and thereby identifies those repeatable actions that reliably assist physicians to promote holistic healing. This study was a qualitative inquiry consisting of in-depth, open-ended, semistructured interviews with Drs. Eric J. Cassell, Carl A. Hammerschlag, Thomas S. Inui, Elisabeth Kubler-Ross, Cicely Saunders, Bernard S. Siegel, and G. Gayle Stephens. Their perceptions regarding the definition and mechanisms of healing were subjected to grounded theory content analysis. Healing was associated with themes of wholeness, narrative, and spirituality. Healing is an intensely personal, subjective experience involving a reconciliation of the meaning an individual ascribes to distressing events with his or her perception of wholeness as a person. Healing may be operationally defined as the personal experience of the transcendence of suffering. Physicians can enhance their abilities as healers by recognizing, diagnosing, minimizing, and relieving suffering, as well as helping patients transcend suffering.

Transcendence in the current theology, philosophy and metaphysics in Russian cosmism

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Emanuel George Oprea

2016-03-01

Full Text Available Human interests to Religion and Metaphysics are well explained by the desire of the people to answer to fundamental and eternal questions as “what is the sense of life” and “what is the purpose of life”. These questions have accompanied them from the beginning of conscious life. Many intellectuals, scientists and writers of former USSR and democratic Russia have brought essential contributions, opened new directions and finally have enriched with new concepts, ideas, ideologies and systems the worldwide Philosophy and Religion. A possible answer is the Creation allowing to Divinity to transcend in common life. Soul as Spiritual reflection of Divinity tends to perfection, reiterating in every generation the transcendence to God. At first sight there are no meeting points between Transcendence and Cosmism because the last notion has its beginning in the progress of Science. The evolution of modern Sciences, philosophical concepts and Religion gradually demonstrates correlated aspects which must be discovered in the future.

Self-transcendence and Eros: The human condition between desire and the infinite

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Cornel W. du Toit

2011-07-01

Full Text Available This article treats self-transcendence – like all transcendence – as a fact of human life. Inter alia this means that the human mind perforce operates in terms of binary concepts such as finitude–infinity, inner world–outside world, self–other, desire–fulfilment, separation–union and the like. We find these concepts in most myths of origin. The concept of desire (Eros, combining unfulfilment and the infinite, particularly epitomises self-transcendence. Ralph Waldo Emerson is cited as a precursor of the mid-19th century transcendentalists, whose ideas are resurfacing in present-day secular spirituality. In this article, we examined desire in the Christian conception of the Fall as envisioned by the Jewish philosopher Martin Buber and by Hegel, who integrates mind and nature in his philosophy of Spirit. The works of Emmanuel Levinas and Paul Ricoeur are used as points of reference to help us understand self and other in a framework of self-transcendence. The impact of these ideas on a postmetaphysical epistemology was also explored. Affectivity is a neglected area in Western thought and displays the same infinitude as rationality. The article concluded with present-day strategies of self-construction in a techno-scientific consumer culture.

Transcending Organizational Boundaries

DEFF Research Database (Denmark)

Kringelum, Louise Tina Brøns

by applying the engaged scholarship approach, thereby providing a methodological contribution to both port and business model research. Emphasizing the interplay of intra- and inter-organizational business model innovation, the thesis adds insight into the roles of port authorities, business model trends......This thesis explores how processes of business model innovation can unfold in a port authority by transcending organizational boundaries through inter-organizational collaboration. The findings contribute to two fields of academic inquiry: the study of business model innovation and the study of how...... the roles of port authorities evolve. This contribution is made by combining the two fields, where the study of business model innovation is used as an analytical concept for understanding the evolution of port authorities, and where the study of port authorities is used as a contextual setting...

Transcending the nation state

DEFF Research Database (Denmark)

Cort, Pia

2009-01-01

competition. This article surveys vocational education and training models in Europe, applying a discursive institutionalist perspective in order to describe how vocational education and training as an institution is being reframed by means of the Copenhagen Process, and concludes that a European model......Throughout Europe, vocational education and training is undergoing reform and modernisation as part of a common EU policy process, the Copenhagen Process. The aim of this Process is initiate a pan-European modernisation of vocational education and training in order to meet the challenges of global...... is under construction which aims to transcend the nation state by introducing a new way of "thinking" vocational education and training....

Self-transcendence, spiritual well-being, and spiritual practices of women with breast cancer.

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Thomas, Jeani C; Burton, Mattie; Griffin, Mary T Quinn; Fitzpatrick, Joyce J

2010-06-01

As women recover from the experience of breast cancer and its treatment, it is important for them to find meaning in their lives and to understand their experiences from a holistic perspective. This study was designed to provide additional information about how women and their experiences recovering from breast cancer. The specific purpose was to describe the relationship between self-transcendence and spiritual well-being, and to identify the spiritual practices used by older women recovering from breast cancer. The theoretical framework for this study was Reed's theory of self-transcendence. A total of 87 community-residing women who had been diagnosed with breast cancer within the past 5 years participated in the study. There was a significant positive relationship between self-transcendence and spiritual well-being. The women used a mean of 9.72 spiritual practices with the most frequent being exercise, visiting a house of worship, and praying alone. The study results provide further support for the theory of self-transcendence. Future research recommendations are to expand the research to include a larger, more diverse group of women of all ages and backgrounds who have been diagnosed with breast cancer.

Transcendence, historicity and temporality of being elderly: nursing reflection-using Heidegger.

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Guerrero-Castañeda, Raúl Fernando; Prado, Marta Lenise do; Kempfer, Silvana Silveira; Vargas, Maria Guadalupe Ojeda

2017-01-01

The objective is to reflect on historicity and temporality as paths for the transcendence of being elderly, based on the phenomenological concepts of Martin Heiddeger. A review of the concepts of transcendence, historicity and temporality was carried out in the work of Martín Heidegger, integrating them in the perspective of nursing for the elderly. The transcendence of the elderly adult is feasible by accessing the temporality of self in the path of its historicity to arrive at the understanding of itself that he has achieved: transcending, which is but a process of the Being itself. Being is time in itself existing in the world, existence given by the encounter of the past (to have been), present and future (becoming), the same encounter that determines the historicity of the Being. The encounter has been consummated and the Being is transcendence, with the understanding of the Being itself as a supreme point. RESUMEN El objetivo es reflexionar en la historicidad y temporalidad como caminos para la trascendencia del ser adulto mayor, basado en los conceptos fenomenológicos de Martín Heiddeger. Se llevó a cabo una revisión de los conceptos de trascendencia, historicidad y temporalidad en la obra de Martín Heidegger, realizando su integración en la perspectiva de enfermería al adulto mayor. La trascendencia del ser adulto mayor es factible accediendo a la temporalidad del mismo en el camino de su historicidad para llegar a la comprensión de sí a la que ha llegado: trascendiendo, que no es sino un proceso del mismo ser. El ser es el tiempo en sí mismo existiendo en el mundo, existencia dada por el encuentro del pasado (haber sido), presente y futuro (devenir), mismo encuentro que determina la historicidad del ser. El encuentro se ha consumado y el ser es trascendencia, como punto supremo la comprensión del ser mismo.

College Stress and Psychological Well-Being: Self-Transcendence Meaning of Life as a Moderator

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Hong, Li

2008-01-01

The central aim of this study is to examine the moderating effects of self-transcendence meaning on psychological well-being in respective of college students. The theoretical background of self-transcendence meaning is mainly oriental Buddhism and Taoism philosophy. Measures of stress and psychological well-being are College Stress Scale (CSS)…

Self-transcendence, nurse-patient interaction and the outcome of multidimensional well-being in cognitively intact nursing home patients.

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Haugan, Gørill; Hanssen, Brith; Moksnes, Unni K

2013-12-01

The aim of this study was to investigate the associations between age, gender, self-transcendence, nurse-patient interaction and multidimensional well-being as the outcome among cognitively intact nursing home patients. Self-transcendence is considered to be a vital resource of well-being in vulnerable populations and at the end of life. Moreover, the quality of care and the nurse-patient interaction is found to influence self-transcendence and well-being in nursing home patients. A cross-sectional design employing the Self-Transcendence Scale, the Nurse-Patient Interaction Scale, the FACT-G Quality of Life and the FACIT-Sp Spiritual Well-Being questionnaires was adopted. A sample of 202 cognitively intact nursing home patients from 44 nursing homes in central Norway was selected. A previous documented two-factor construct of self-transcendence was applied. The statistical analyses were carried out by means of independent sample t-test, correlation and regression analyses. Multiple linear regression analyses revealed significant relationships between interpersonal self-transcendence and social, functional and spiritual well-being, whereas intrapersonal self-transcendence significantly related to emotional, social, functional and spiritual well-being. Nurse-patient interaction related to physical, emotional and functional well-being. Age and gender were not significant predictors for well-being, except for functional and spiritual well-being where women scored higher than men. Nurse-patient interaction and self-transcendence are vital resources for promoting well-being physically, emotionally, functionally, socially and spiritually among cognitively intact nursing home patients. Nurse-patient interaction signifies vital and ultimate nursing qualities promoting self-transcendence and multidimensional well-being. These findings are important for clinical nursing intending to increase patients' well-being. © 2012 The Authors Scandinavian Journal of Caring Sciences �

The impact of self-transcendence on physical health status promotion in multiple sclerosis patients attending peer support groups.

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JadidMilani, Maryam; Ashktorab, Tahereh; AbedSaeedi, Zhila; AlaviMajd, Hamid

2015-12-01

This study aimed to investigate the effect of self-transcendence on the physical health of multiple sclerosis (MS) patients attending peer support groups. This study was a quasi-experimental before-and-after design including 33 MS patients in three groups: 10 men in the men-only group, 11 women in the women-only group, and 12 men and women in the mixed group. Participants were required to attend eight weekly sessions of 2 h each. Instruments included the physical health section of the Multiple Sclerosis Quality of Life Inventory and Reed's Self-Transcendence Scale. Peer support group attendance was found to have a significant positive effect on the physical health and self-transcendence of MS patients when comparing average scores before and after attendance. Regression analysis showed that improvement in self-transcendence predicted improvement in physical health. Results show the positive effects of peer support groups on self-transcendence and physical health in MS patients, and suggest that improvement in well-being can be gained by promoting self-transcendence and physical health. © 2015 Wiley Publishing Asia Pty Ltd.

Structured reminiscence: an intervention to decrease depression and increase self-transcendence in older women.

Science.gov (United States)

Stinson, Cynthia Kellam; Kirk, Edythe

2006-02-01

The purpose of this study was to assess the effect of group reminiscing on depression and self-transcendence of older women residing in an assisted living facility in southeast Texas. There were two major objectives for this study. One objective was to determine if depression decreased in older women after structured reminiscence group sessions held twice weekly for a six-week period. A second objective was to determine if self-transcendence increased after structured reminiscence group sessions held twice weekly for a six-week period. Reminiscence has been studied to determine its impact on a variety of conditions including but not limited to depression, self-esteem, fatigue, isolation, socialization, well-being, language acquisition and cognitive functioning. This review of research specifically focused on reminiscence, depression, self-transcendence and older people. Two groups were assessed at baseline, three and six weeks to answer the research questions. A sample of 24 women between the ages of 72 and 96 years were randomly assigned to either a reminiscence (experimental) group or the activity (control) group of the facility. Pearson's r was used to determine the magnitude of the relationship between subjects' responses on the Geriatric Depression Scale and the Self-Transcendence Scale. A mixed design analysis of variance (anova) was used to determine if there was a difference between the experimental and control groups on scores of the Geriatric Depression Scale and the Self-Transcendence Scale at baseline, three and six weeks. Data revealed a non-significant decrease in depression and increase in self-transcendence in the reminiscence group at the completion of six weeks, indicating a trend toward a positive result with reminiscence group sessions. The study also revealed an inverse relationship between depression and self-transcendence. These findings underscore the importance of screening older people for depression. One of the primary modalities used for

Self-sacrifice, self-transcendence and nurses' professional self.

Science.gov (United States)

Pask, Elizabeth J

2005-10-01

In this paper I elaborate a notion of nurses' professional self as one who is attracted towards intrinsic value. My previous work in 2003 has shown how nurses, who see intrinsic value in their work, experience self-affirmation when they believe that they have made a difference to that which they see to have value. The aim of this work is to reveal a further aspect of nurses' professional self. I argue that nurses' desire towards that which they see to have intrinsic value, is a necessary and self-transcending aspect of a nurses' professional self. I argue further that nurses' desire towards intrinsic value inevitably involves their vulnerability. Nurses who see intrinsic value are shown to be vulnerable to self-sacrifice in their inclination to work for the good of their patients, at the expense of themselves. Yet an ability to transcend their self in this way remains a necessary aspect of a nurse's professional self, which requires nurture and support through nurse education.

Facilitating Self-Transcendence: An Intervention to Enhance Well-Being in Late Life.

Science.gov (United States)

McCarthy, Valerie Lander; Hall, Lynne A; Crawford, Timothy N; Connelly, Jennifer

2018-06-01

This randomized controlled pilot study evaluated the effects of the Psychoeducational Approach to Transcendence and Health (PATH) Program, an 8-week intervention hypothesized to increase self-transcendence and improve well-being in community-dwelling women aged 60 years and older ( N = 20). The PATH combined mindfulness exercises, group processes, creative activities, and at-home practice using community engaged research methods. Findings provided some support for the effectiveness of PATH. Although there was no significant Group × Time interaction, self-transcendence, psychological well-being, and life satisfaction differed significantly pre- and postintervention in the wait-listed control group, which received a revised version of the program. Further study is needed with a larger sample to determine the effectiveness of PATH. Potentially, PATH may be a convenient and affordable activity to support personal development and improve well-being among older adults at senior centers, retirement communities, nursing homes, church groups, and other places where older adults gather.

Cosmic transcendence, loneliness, and exchange of emotional support with adult children: a study among older parents in The Netherlands.

Science.gov (United States)

Sadler, E A; Braam, A W; Broese van Groenou, M I; Deeg, D J H; van der Geest, S

2006-09-01

Gerotranscendence defines a shift in meta-perspective from earlier materialistic and pragmatic concerns, toward more cosmic and transcendent ones in later life. Population-based studies that have empirically examined this concept using Tornstam's gerotranscendence scale, highlight cosmic transcendence as a core component, which includes a sense of belongingness with past and future generations. Such generative concerns may increase expectations regarding the quality of the bond with one's children in later life. This study examined whether the association between emotional support exchanged with children and feelings of loneliness later in life varied by the degree of cosmic transcendence of the older parent. Data from 1,845 older parents participating in a population-based study living in The Netherlands were analyzed from the 1995/1996 cycle of the Longitudinal Aging Study Amsterdam. Interviews included self-report measures of cosmic transcendence, loneliness, emotional support exchanged with children, health indicators, and marital status. Results indicated that a negative association between loneliness and level of emotional support exchanged with children was more pronounced among older parents with higher cosmic transcendence scores, in particular among the married. It is argued that cosmic transcendence reflects a sense of generativity and an increased emotional dependency on children in later life. Under favorable social conditions (supportive relationships with children and being married) cosmic transcendent views had a positive impact on social well-being in later life. When children no longer met emotional needs of older parents, cosmic transcendence increased feelings of loneliness.

Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics

Energy Technology Data Exchange (ETDEWEB)

Yu, H.G.; Muckerman, J.T.

2010-06-01

The goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods.

Boring but important: a self-transcendent purpose for learning fosters academic self-regulation.

Science.gov (United States)

Yeager, David S; Henderson, Marlone D; Paunesku, David; Walton, Gregory M; D'Mello, Sidney; Spitzer, Brian J; Duckworth, Angela Lee

2014-10-01

Many important learning tasks feel uninteresting and tedious to learners. This research proposed that promoting a prosocial, self-transcendent purpose could improve academic self-regulation on such tasks. This proposal was supported in 4 studies with over 2,000 adolescents and young adults. Study 1 documented a correlation between a self-transcendent purpose for learning and self-reported trait measures of academic self-regulation. Those with more of a purpose for learning also persisted longer on a boring task rather than giving in to a tempting alternative and, many months later, were less likely to drop out of college. Study 2 addressed causality. It showed that a brief, one-time psychological intervention promoting a self-transcendent purpose for learning could improve high school science and math grade point average (GPA) over several months. Studies 3 and 4 were short-term experiments that explored possible mechanisms. They showed that the self-transcendent purpose manipulation could increase deeper learning behavior on tedious test review materials (Study 3), and sustain self-regulation over the course of an increasingly boring task (Study 4). More self-oriented motives for learning--such as the desire to have an interesting or enjoyable career--did not, on their own, consistently produce these benefits (Studies 1 and 4). 2014 APA, all rights reserved

Newly-graduated midwives transcending barriers: a grounded theory study.

Science.gov (United States)

Barry, Michele J; Hauck, Yvonne L; O'Donoghue, Thomas; Clarke, Simon

2013-12-01

Midwifery has developed its own philosophy to formalise its unique identity as a profession. Newly-graduated midwives are taught, and ideally embrace, this philosophy during their education. However, embarking in their career within a predominantly institutionalised and the medically focused health-care model may challenge this application. The research question guiding this study was as follows: 'How do newly graduated midwives deal with applying the philosophy of midwifery in their first six months of practice?' The aim was to generate a grounded theory around this social process. This Western Australian grounded theory study is conceptualised within the social theory of symbolic interactionism. Data were collected by means of in-depth, semi-structured interviews with 11 recent midwifery graduates. Participant and interviewer's journals provided supplementary data. The 'constant comparison' approach was used for data analysis. The substantive theory of transcending barriers was generated. Three stages in transcending barriers were identified: Addressing personal attributes, Understanding the 'bigger picture', and finally, 'Evaluating, planning and acting' to provide woman-centred care. An overview of these three stages provides the focus of this article. The theory of transcending barriers provides a new perspective on how newly-graduated midwives deal with applying the philosophy of midwifery in their first six months of practice. A number of implications for pre and post registration midwifery education and policy development are suggested, as well as recommendations for future research. Copyright © 2013 Elsevier Ltd. All rights reserved.

Chemical structure and dynamics: Annual report 1993

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.

1994-07-01

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

Vulnerability to alcohol consumption, spiritual transcendence and psychosocial well-being: test of a theory.

Science.gov (United States)

Heredia, Luz Patricia Díaz; Sanchez, Alba Idaly Muñoz

2016-06-07

to demonstrate the relations among vulnerability, self-transcendence and well-being in the young adult population and the effect of each of these variables on the adoption of low-risk consumption conducts. quantitative and cross-sectional correlation study using structural equations analysis to test the relation among the variables. an inverse relation was evidenced between vulnerability to alcohol consumption and spiritual transcendence (β-0.123, p 0.025) and a direct positive relation between spiritual transcendence and psychosocial well-being (β 0.482, p 0.000). the relations among the variables spiritual transcendence, vulnerability to alcohol consumption and psychosocial well-being, based on Reed's Theory, are confirmed in the population group of young college students, concluding that psychosocial well-being can be achieved when spiritual transcendence is enhanced, as the vulnerability to alcohol consumption drops. demonstrar as relações entre vulnerabilidade, autotranscendência e bem-estar na população adulta jovem e o efeito de cada uma destas variáveis na adoção de condutas de baixo risco de consumo. estudo quantitativo, transversal do tipo correlacional que utilizou a análise estatística de Equações Estruturais para comprovar a relação entre as variáveis. evidenciou-se uma relação inversa entre a vulnerabilidade ao consumo do álcool e a transcendência espiritual (β-0.123, p 0.025) e uma relação direta positiva entre a transcendência espiritual e o bem-estar psicossocial (β 0.482, p 0.000). Conclusões: as relações das variáveis transcendência espiritual, vulnerabilidade ao consumo do álcool e bem-estar psicossocial, fundamentadas na Teoria de Reed, são confirmadas no grupo populacional de jovens adultos universitários, concluindo que é possível alcançar o bem-estar psicossocial quando se incrementa a transcendência espiritual, enquanto a vulnerabilidade ao consumo do álcool se reduz. demostrar las relaciones entre

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

Energy Technology Data Exchange (ETDEWEB)

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

1993-12-01

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

Chemical Dynamics, Molecular Energetics, and Kinetics at the Synchrotron

International Nuclear Information System (INIS)

Leone, Stephen R.; Ahmed, Musahid; Wilson, Kevin R.

2010-01-01

Scientists at the Chemical Dynamics Beamline of the Advanced Light Source in Berkeley are continuously reinventing synchrotron investigations of physical chemistry and chemical physics with vacuum ultraviolet light. One of the unique aspects of a synchrotron for chemical physics research is the widely tunable vacuum ultraviolet light that permits threshold ionization of large molecules with minimal fragmentation. This provides novel opportunities to assess molecular energetics and reaction mechanisms, even beyond simple gas phase molecules. In this perspective, significant new directions utilizing the capabilities at the Chemical Dynamics Beamline are presented, along with an outlook for future synchrotron and free electron laser science in chemical dynamics. Among the established and emerging fields of investigations are cluster and biological molecule spectroscopy and structure, combustion flame chemistry mechanisms, radical kinetics and product isomer dynamics, aerosol heterogeneous chemistry, planetary and interstellar chemistry, and secondary neutral ion-beam desorption imaging of biological matter and materials chemistry.

Annual Report 2000. Chemical Structure and Dynamics

Energy Technology Data Exchange (ETDEWEB)

Colson, Steven D.; McDowell, Robin S.

2001-04-15

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

Self-Transcendence: Integrating Ends and Means in Value Counseling.

Science.gov (United States)

Conn, Walter E.

1994-01-01

Compares pastoral and secular counseling, suggesting that pastoral counseling is distinctively specified by limit experiences. Relates Lonergan's view of self-transcendence to Egan's three-stage model and various approaches summarized by Corey. Concludes that, although distinctive in some ways, pastoral counseling and secular counseling are…

The relation between evil and transcendence: new possibilities ...

African Journals Online (AJOL)

In this article I will analyse the concept of evil in terms of the typology of transcendence that was developed by Wessel Stoker. I will argue that there are, within the (post-) modern discourse, and ... This notion of evil may enhance our ethical responsibility towards it. South African Journal of Philosophy 2014, 33(3): 259–269 ...

Rumors of transcendence in physics

International Nuclear Information System (INIS)

Pollard, W.G.

1984-01-01

There are several hints in physics of a domain of external reality transcendent to three-dimensional space and time. This paper calls attention to several of these intimations of a real world beyond the natural order. Examples are the complex state functions in configuration space of quantum mechanics, the singularity at the birth of the universe, the anthropic principle, the role of chance in evolution, and the unaccountable fruitfulness of mathematics for physics. None of these examples touch on the existence or activity of God, but they do suggest that external reality may be much richer than the natural world which it is the task of physics to describe

The Levels of Leadership and Transcendent Servant Leadership Development

Science.gov (United States)

McClellan, Jeffrey L.

2009-01-01

This paper addresses the challenges associated with defining and conceptualizing leadership amidst the plethora of theoretical constructs and definitions of leadership and proposes a model for developing transcendent servant-leaders. Based on a review of the literature, three categorical levels of leadership are outlined and discussed that…

Chemical Dynamics at the Advanced Light Source

International Nuclear Information System (INIS)

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

1999-01-01

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

Gas-Phase Molecular Dynamics: Theoretical Studies In Spectroscopy and Chemical Dynamics

Energy Technology Data Exchange (ETDEWEB)

Yu H. G.; Muckerman, J.T.

2012-05-29

The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

A network dynamics approach to chemical reaction networks

Science.gov (United States)

van der Schaft, A. J.; Rao, S.; Jayawardhana, B.

2016-04-01

A treatment of a chemical reaction network theory is given from the perspective of nonlinear network dynamics, in particular of consensus dynamics. By starting from the complex-balanced assumption, the reaction dynamics governed by mass action kinetics can be rewritten into a form which allows for a very simple derivation of a number of key results in the chemical reaction network theory, and which directly relates to the thermodynamics and port-Hamiltonian formulation of the system. Central in this formulation is the definition of a balanced Laplacian matrix on the graph of chemical complexes together with a resulting fundamental inequality. This immediately leads to the characterisation of the set of equilibria and their stability. Furthermore, the assumption of complex balancedness is revisited from the point of view of Kirchhoff's matrix tree theorem. Both the form of the dynamics and the deduced behaviour are very similar to consensus dynamics, and provide additional perspectives to the latter. Finally, using the classical idea of extending the graph of chemical complexes by a 'zero' complex, a complete steady-state stability analysis of mass action kinetics reaction networks with constant inflows and mass action kinetics outflows is given, and a unified framework is provided for structure-preserving model reduction of this important class of open reaction networks.

Transcendentální aspekty ve filmové tvorbě

OpenAIRE

TRUBKA, Jiří

2015-01-01

The work deals with transcendence and its portrayal in the film. It deals with the film from the perspective of different aesthetic theories. Other parts are nenarrativní film types and analysis of the individual authors and works.

Nanomotor dynamics in a chemically oscillating medium

Energy Technology Data Exchange (ETDEWEB)

Robertson, Bryan, E-mail: bryan.robertson@mail.utoronto.ca; Kapral, Raymond, E-mail: rkapral@chem.utoronto.ca [Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6 (Canada)

2015-04-21

Synthetic nanomotors powered by chemical reactions have potential uses as cargo transport vehicles in both in vivo and in vitro applications. In many situations, motors will have to operate in out-of-equilibrium complex chemically reacting media, which supply fuel to the motors and remove the products they produce. Using molecular simulation and mean-field theory, this paper describes some of the new features that arise when a chemically powered nanomotor, operating through a diffusiophoretic mechanism, moves in an environment that supports an oscillatory chemical reaction network. It is shown how oscillations in the concentrations in chemical species in the environment give rise to oscillatory motor dynamics. More importantly, since the catalytic reactions on the motor that are responsible for its propulsion couple to the bulk phase reaction network, the motor can change its local environment. This process can give rise to distinctive spatiotemporal structures in reaction-diffusion media that occur as a result of active motor motion. Such locally induced nonequilibrium structure will play an important role in applications that involve motor dynamics in complex chemical media.

Nanomotor dynamics in a chemically oscillating medium

International Nuclear Information System (INIS)

Robertson, Bryan; Kapral, Raymond

2015-01-01

Synthetic nanomotors powered by chemical reactions have potential uses as cargo transport vehicles in both in vivo and in vitro applications. In many situations, motors will have to operate in out-of-equilibrium complex chemically reacting media, which supply fuel to the motors and remove the products they produce. Using molecular simulation and mean-field theory, this paper describes some of the new features that arise when a chemically powered nanomotor, operating through a diffusiophoretic mechanism, moves in an environment that supports an oscillatory chemical reaction network. It is shown how oscillations in the concentrations in chemical species in the environment give rise to oscillatory motor dynamics. More importantly, since the catalytic reactions on the motor that are responsible for its propulsion couple to the bulk phase reaction network, the motor can change its local environment. This process can give rise to distinctive spatiotemporal structures in reaction-diffusion media that occur as a result of active motor motion. Such locally induced nonequilibrium structure will play an important role in applications that involve motor dynamics in complex chemical media

Surprised by Bird, Bard, and Bach: Language, Silence, and Transcendence.

Science.gov (United States)

Suhor, Charles

1991-01-01

Argues the importance of the relationships among silence and literature, the arts, and other experiences that point toward transcendence. Suggests that English teachers can expand the repertoire of classroom activities and teaching techniques that make use of silence. (KEH)

Chemical structure and dynamics. Annual report 1995

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.; McDowell, R.S.

1996-05-01

The Chemical Structure and Dynamics program is a major component of Pacific Northwest National Laboratory`s Environmental Molecular Sciences Laboratory (EMSL), providing a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for the characterization of waste tanks and pollutant distributions, and for detection and monitoring of trace atmospheric species.

The Body and the Transcendence of the Self Brief Notes on the Issue of Subjectivity and Responsibility in Levinas

Directory of Open Access Journals (Sweden)

Fernando Escobar Díaz

2014-08-01

Full Text Available The article offers a possible reading of transcendence in Levinas from the perspective of the phenomenon of responsibility, a reading that is only possible from the logic of freedom as the transcendence of returning without having ever left. This entails accepting that sensibility is the ground zero of the situation, which makes evident that human beings are embodied before transcending and responding. Therefore, the body’s corporality is the fact that makes possible a responsible subject.

DNA-Encoded Dynamic Combinatorial Chemical Libraries.

Science.gov (United States)

Reddavide, Francesco V; Lin, Weilin; Lehnert, Sarah; Zhang, Yixin

2015-06-26

Dynamic combinatorial chemistry (DCC) explores the thermodynamic equilibrium of reversible reactions. Its application in the discovery of protein binders is largely limited by difficulties in the analysis of complex reaction mixtures. DNA-encoded chemical library (DECL) technology allows the selection of binders from a mixture of up to billions of different compounds; however, experimental results often show low a signal-to-noise ratio and poor correlation between enrichment factor and binding affinity. Herein we describe the design and application of DNA-encoded dynamic combinatorial chemical libraries (EDCCLs). Our experiments have shown that the EDCCL approach can be used not only to convert monovalent binders into high-affinity bivalent binders, but also to cause remarkably enhanced enrichment of potent bivalent binders by driving their in situ synthesis. We also demonstrate the application of EDCCLs in DNA-templated chemical reactions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

On the Paradox of the Political/Transcendence and Eschatology: Transimmanence and the Promise of Love in Jean-Luc Nancy

Directory of Open Access Journals (Sweden)

Schalk Hendrik Gerber

2017-02-01

Full Text Available The debate on the possibility of re-thinking transcendence at the so-called end or closure of the metaphysical tradition and its relation to the political is situated at the heart of contemporary continental philosophy of religion. This article engages the debate by reviewing what is to be thought or anticipated at the closure. Firstly, the problem of engaging with transcendence at the closure of metaphysics is outlined as a discussion on what is possibly meant by the end of transcendence and onto-theology. Subsequently, the question concerning the political and its inseparable relation to transcendence is sketched and denoted by the phrase “the political/transcendence”. Secondly, Levinas’ and Nancy’s respective attempts at addressing the problem are explored in the form of a debate, with the outcome suggesting a possible gesture towards Nancy’s reconception of transcendence as transimmanence, found in his notion of “the promise of love”, on “how” to anticipate rather than “what” to anticipate in these end times.

Chemical reaction dynamics using the Advanced Light Source

International Nuclear Information System (INIS)

Yang, X.; Blank, D.A.; Heimann, P.A.; Lee, Y.T.; Suits, A.G.; Lin, J.; Wodtke, A.M.

1995-01-01

The recently commissioned Advanced Light Source (ALS) at Berkeley provides a high brightness, tunable VUV light source for chemical dynamics studies. A dedicated chemical dynamics beamline has been built at the ALS for studies of fundamental chemical processes. High flux (10(sup 16) photon/s with 2% bandwidth) VUV synchrotron radiation from 5 to 30 eV can be obtained from the beamline, whose source is the U8/10 undulator. Three endstations will be in operation for studies ranging from crossed beam reaction dynamics and photodissociation to high resolution photoionization dynamics and spectroscopy. A rotatable source crossed molecular beam apparatus (endstation one) has been established for unimolecular and bimolecular reactive scattering studies. Photodissociation of methylamine and ozone were carried out using VUV synchrotron radiation as the ionization detection technique at this endstation. Results show the advantages of the new endstation using VUV ionization as the detection scheme over similar machines using electron bombardment as the ionization source

Chemical reaction dynamics using the Advanced Light Source

International Nuclear Information System (INIS)

Yang, X.; Blank, D.A.; Heimann, P.A.; Lee, Y.T.; Suits, A.G.; Lin, J.; Wodtke, A.M.

1995-09-01

The recently commissioned Advanced Light Source (ALS) at Berkeley provides a high brightness, tunable VUV light source for chemical dynamics studies. A dedicated chemical dynamics beamline has been built at the ALS for studies of fundamental chemical processes. High flux (10 16 photon/s with 2% bandwidth) VUV synchrotron radiation from 5 to 30 eV can be obtained from the beamline, whose source is the U8/10 undulator. Three endstations will be in operation for studies ranging from crossed beam reaction dynamics and photodissociation to high resolution photoionization dynamics and spectroscopy. A rotatable source crossed molecular beam apparatus (endstation one) has been established for unimolecular and bimolecular reactive scattering studies. Photodissociation of methylamine and ozone were carried out using VUV synchrotron radiation as the ionization detection technique at this endstation. Results show the advantages of the new endstation using VUV ionization as the detection scheme over similar machines using electron bombardment as the ionization source

Chemical structure and dynamics: Annual report 1996

International Nuclear Information System (INIS)

Colson, S.D.; McDowell, R.S.

1997-03-01

The Chemical Structure and Dynamics (CS ampersand D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species

Chemical structure and dynamics: Annual report 1996

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.; McDowell, R.S.

1997-03-01

The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species.

Analysis of forward and inverse problems in chemical dynamics and spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Rabitz, H. [Princeton Univ., NJ (United States)

1993-12-01

The overall scope of this research concerns the development and application of forward and inverse analysis tools for problems in chemical dynamics and chemical kinetics. The chemical dynamics work is specifically associated with relating features in potential surfaces and resultant dynamical behavior. The analogous inverse research aims to provide stable algorithms for extracting potential surfaces from laboratory data. In the case of chemical kinetics, the focus is on the development of systematic means to reduce the complexity of chemical kinetic models. Recent progress in these directions is summarized below.

The Relationship with Yourself when Praying to Transcendent God and to an Immanent God

Directory of Open Access Journals (Sweden)

Larisa Ileana Casangiu

2017-05-01

Full Text Available In this article, we aim to discuss on prayer, trying to identify a kind of relationship with yourself during the praying to a transcendent God and an immanent God, according to the religious literature and the Romanian social reality. For this purpose, we have conducted an experimental research ascertaining the investigation based on interview and questionnaire aimed the relationship with yourself indirectly when praying to a transcendent God and an immanent God among the believers/faithful persons who pray (almost daily.

Special Issue on Theoretical Chemistry/Chemical Dynamics

Indian Academy of Sciences (India)

2017-07-02

Jul 2, 2017 ... This month's issue of the Journal of Chemical Sciences honours Professor Charusita Chakravarty, who has made immeasurable contributions to theoretical chemistry and chemical dynamics. The editors Biman Bagchi (FASc, FNA, FTWAS; Indian Institute of Science, Bangalore, India), David Clary (FRS; ...

Relationships among optimism, well-being, self-transcendence, coping, and social support in women during treatment for breast cancer.

Science.gov (United States)

Matthews, Ellyn E; Cook, Paul F

2009-07-01

The impact of diagnosis and treatment for breast cancer, stressors that affect emotional well-being, is influenced by several psychosocial factors and the relationships among them. The purpose of this study was to investigate the relationship between optimism and emotional well-being (EWB) and the individual and combined mediation of this relationship by perceived social support (SS), problem focused coping (PFC), and self-transcendence in women with breast cancer during radiation therapy. Ninety-three women receiving radiation treatment for breast cancer completed questionnaires that measured EWB, optimism, SS, PFC, and self-transcendence. Correlational and multiple regression analysis revealed that optimism was positively related to EWB. Of the three mediators, self-transcendence alone was found to partially mediate the relationship between optimism and EWB. The relationship between optimism and PFC was not significant. Optimism was related to SS, but its indirect effect on EWB through SS did not reach significance. During breast cancer treatment, the positive effects of optimism on EWB are partially mediated by a woman's level of self-transcendence. Brief screening of women's optimism may help identify women at risk for psychological distress. Early detection and interventions to promote psychological adjustment throughout the cancer trajectory (e.g. enhancing self-transcendence) should receive attention in future research. (c) 2008 John Wiley & Sons, Ltd.

A Case for Self-Transcendence as a Purpose of Adult Education.

Science.gov (United States)

Wacks, V. Quinton, Jr.

1987-01-01

Reviews the purposes of adult education and the history of transcendentalism. Argues that the transcendent nature and needs of humankind are not addressed by adult education theory or practice. Provides implications for adult educators. (CH)

Annual Report 2000. Chemical Structure and Dynamics; FINAL

International Nuclear Information System (INIS)

Colson, Steve D; McDowell, Rod S

2001-01-01

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

Sacred Uncertainty: Hope, Fear, and the Quest for Transcendence ...

African Journals Online (AJOL)

... fear, and certainty to both the notion of God and the experience of the physical body. Finally, this article locates in the works of both thinkers the establishment and maintenance of an illusory self as grasping at a primal form of certainty, and a link between spiritual transcendence and a relinquishment of hope, fear, and the ...

Focused attention, open monitoring and automatic self-transcending: Categories to organize meditations from Vedic, Buddhist and Chinese traditions.

Science.gov (United States)

Travis, Fred; Shear, Jonathan

2010-12-01

This paper proposes a third meditation-category--automatic self-transcending--to extend the dichotomy of focused attention and open monitoring proposed by Lutz. Automatic self-transcending includes techniques designed to transcend their own activity. This contrasts with focused attention, which keeps attention focused on an object; and open monitoring, which keeps attention involved in the monitoring process. Each category was assigned EEG bands, based on reported brain patterns during mental tasks, and meditations were categorized based on their reported EEG. Focused attention, characterized by beta/gamma activity, included meditations from Tibetan Buddhist, Buddhist, and Chinese traditions. Open monitoring, characterized by theta activity, included meditations from Buddhist, Chinese, and Vedic traditions. Automatic self-transcending, characterized by alpha1 activity, included meditations from Vedic and Chinese traditions. Between categories, the included meditations differed in focus, subject/object relation, and procedures. These findings shed light on the common mistake of averaging meditations together to determine mechanisms or clinical effects. Copyright © 2010 Elsevier Inc. All rights reserved.

A network dynamics approach to chemical reaction networks

NARCIS (Netherlands)

van der Schaft, Abraham; Rao, S.; Jayawardhana, B.

2016-01-01

A treatment of chemical reaction network theory is given from the perspective of nonlinear network dynamics, in particular of consensus dynamics. By starting from the complex-balanced assumption the reaction dynamics governed by mass action kinetics can be rewritten into a form which allows for a

‘Don’t make it a doctrine’: Material religion, transcendence, critique

NARCIS (Netherlands)

Reinhardt, B.M.N.

Once a matter of beliefs, symbols, values and worldviews, religion has progressively appeared in recent anthropological works as material religion, a highly concrete phenomenon based on affects, senses, substances, places, artifacts, and technologies. But what happened to transcendence, the

Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

International Nuclear Information System (INIS)

Kubo, Momoji; Ando, Minako; Sakahara, Satoshi; Jung, Changho; Seki, Kotaro; Kusagaya, Tomonori; Endou, Akira; Takami, Seiichi; Imamura, Akira; Miyamoto, Akira

2004-01-01

Recently, we have proposed a new concept called 'combinatorial computational chemistry' to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated

Control of chemical dynamics by lasers: theoretical considerations.

Science.gov (United States)

Kondorskiy, Alexey; Nanbu, Shinkoh; Teranishi, Yoshiaki; Nakamura, Hiroki

2010-06-03

Theoretical ideas are proposed for laser control of chemical dynamics. There are the following three elementary processes in chemical dynamics: (i) motion of the wave packet on a single adiabatic potential energy surface, (ii) excitation/de-excitation or pump/dump of wave packet, and (iii) nonadiabatic transitions at conical intersections of potential energy surfaces. A variety of chemical dynamics can be controlled, if we can control these three elementary processes as we desire. For (i) we have formulated the semiclassical guided optimal control theory, which can be applied to multidimensional real systems. The quadratic or periodic frequency chirping method can achieve process (ii) with high efficiency close to 100%. Concerning process (iii) mentioned above, the directed momentum method, in which a predetermined momentum vector is given to the initial wave packet, makes it possible to enhance the desired transitions at conical intersections. In addition to these three processes, the intriguing phenomenon of complete reflection in the nonadiabatic-tunneling-type of potential curve crossing can also be used to control a certain class of chemical dynamics. The basic ideas and theoretical formulations are provided for the above-mentioned processes. To demonstrate the effectiveness of these controlling methods, numerical examples are shown by taking the following processes: (a) vibrational photoisomerization of HCN, (b) selective and complete excitation of the fine structure levels of K and Cs atoms, (c) photoconversion of cyclohexadiene to hexatriene, and (d) photodissociation of OHCl to O + HCl.

Molecular dynamics simulations of solutions at constant chemical potential

Science.gov (United States)

Perego, C.; Salvalaglio, M.; Parrinello, M.

2015-04-01

Molecular dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, which influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a grand-canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work, we propose the Constant Chemical Potential Molecular Dynamics (CμMD) method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the CμMD method to the paradigmatic case of urea crystallization in aqueous solution. As a result, we have been able to study crystal growth dynamics under constant supersaturation conditions and to extract growth rates and free-energy barriers.

Some Mid-Life Ruminations on the Human Capacity to Transcend One's Acculturation.

Science.gov (United States)

Rousseve, Ronald J.

1983-01-01

The dialectical capacity of human consciousness enables us to generate alternatives in opposition to previous conditioning. Transcending one's acculturation need not leave one searching for gurus. Authentic personal meaning may be attained from an existential reawakening. (RM)

Conceptual Pathways to Ethnic Transcendence in Diverse Churches: Theoretical Reflections on the Achievement of Successfully Integrated Congregations

Directory of Open Access Journals (Sweden)

Gerardo Marti

2015-09-01

Full Text Available The concept of ethnic transcendence—defined as the process of co-formulating a shared religious identity among diverse members that supersedes their racial and ethnic differences through congregational involvement—captures a critical aspect of successfully integrating different racial and ethnic groups into a single, commonly shared, multi-ethnic congregation. Drawing on classic theoretical resources from Max Weber and Emile Durkheim, this paper expands on previous scholarship by conceptually articulating two different paths for the achievement of ethnic transcendence in multiracial congregations. In the first path, ethnic transcendence supports and encourages congregational diversification by inspiring members and mobilizing them to contribute their efforts to accomplish a common religious mission. In the second path, the achievement of ethnic transcendence involves the sublimation of congregational members’ religious selves to an overarching moral collective. Both paths involve privileging religious identities in favor of a particularistic ethnic or racial identity. Moreover, through both paths, the development of congregationally specific religious identities results in joining with co-members of different ethno-racial ancestries as a type of spiritually-derived kinship. Due to the fact that ethnic transcendence is an interactive process, congregational diversity is a bi-directional phenomenon representing the extent to which members allow for the integration of separate ethnicities/races into a common congregation through idealized and richly-symbolic notions of connection and belonging to a congregation. Overall, this paper suggests a heuristic framework that productively expands the concept of ethnic transcendence, allows an approach for observing cross-ethnic/inter-racial organizational processes, and ultimately contributes toward understanding how congregations (whether church, temple, or mosque pursue alternative identity

Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives

International Nuclear Information System (INIS)

Onodera, T; Tsuboi, H; Hatakeyama, N; Endou, A; Miyamoto, A; Miura, R; Takaba, H; Suzuki, A; Kubo, M

2010-01-01

Tribology at the atomistic and molecular levels has been theoretically studied by a classical molecular dynamics (MD) method. However, this method inherently cannot simulate the tribochemical reaction dynamics because it does not consider the electrons in nature. Although the first-principles based MD method has recently been used for understanding the chemical reaction dynamics of several molecules in the tribology field, the method cannot simulate the tribochemical reaction dynamics of a large complex system including solid surfaces and interfaces due to its huge computation costs. On the other hand, we have developed a quantum chemical MD tribochemical simulator on the basis of a hybrid tight-binding quantum chemical/classical MD method. In the simulator, the central part of the chemical reaction dynamics is calculated by the tight-binding quantum chemical MD method, and the remaining part is calculated by the classical MD method. Therefore, the developed tribochemical simulator realizes the study on tribochemical reaction dynamics of a large complex system, which cannot be treated by using the conventional classical MD or the first-principles MD methods. In this paper, we review our developed quantum chemical MD tribochemical simulator and its application to the tribochemical reaction dynamics of a few lubricant additives

A creative-bonding intervention and a friendly visit approach to promote nursing students' self-transcendence and positive attitudes toward elders: a pilot study.

Science.gov (United States)

Walsh, Sandra M; Chen, Shiue; Hacker, Marcia; Broschard, Dawn

2008-04-01

Nursing students' disinterest in caring for elders presents health care challenges. As the aged population increases, nursing faculty are challenged to improve students' attitudes toward elder care. Reed's self-transcendence theory guided this pilot study with nursing students (n=22) who implemented either a Creative-Bonding Intervention (CBI) or a Friendly Visit (FV) at senior citizen centers to test the effect of creative approaches on student self-transcendence and attitudes toward elders. Demographic data, a revised Kogan's Attitudes toward Old People statements, and Reed's Self-transcendence Scale were analyzed with descriptive, paired t test, ANCOVA, and Pearson correlation statistics. Results demonstrated significant differences in attitudes in the FV and changes in the expected directions in the CBI group. Self-transcendence had no significant changes. Valuable information was provided by students' comments about the interventions. Reed's belief that self-transcendence is present regardless of age was supported. Future studies are suggested with an increased sample size, a combined CBI/FV intervention, and supportive help during students' intervention delivery.

Chemical Structure and Dynamics annual report 1997

International Nuclear Information System (INIS)

Colson, S.D.; McDowell, R.S.

1998-03-01

The Chemical Structure and Dynamics (CS and D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. The authors respond to the need for a fundamental, molecular level understanding of chemistry at a wide variety of environmentally important interfaces by: (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing complex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. The focus of the research is defined primarily by DOE's environmental problems: fate and transport of contaminants in the subsurface environment, processing and storage of waste materials, cellular effects of chemical and radiological insult, and atmospheric chemistry as it relates to air quality and global change. Twenty-seven projects are described under the following topical sections: Reaction mechanisms at interfaces; High-energy processes at environmental interfaces; Cluster models of the condensed phase; and Miscellaneous

Chemical Structure and Dynamics annual report 1997

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.; McDowell, R.S.

1998-03-01

The Chemical Structure and Dynamics (CS and D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. The authors respond to the need for a fundamental, molecular level understanding of chemistry at a wide variety of environmentally important interfaces by: (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing complex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. The focus of the research is defined primarily by DOE`s environmental problems: fate and transport of contaminants in the subsurface environment, processing and storage of waste materials, cellular effects of chemical and radiological insult, and atmospheric chemistry as it relates to air quality and global change. Twenty-seven projects are described under the following topical sections: Reaction mechanisms at interfaces; High-energy processes at environmental interfaces; Cluster models of the condensed phase; and Miscellaneous.

Processing of proprioceptive and vestibular body signals and self-transcendence in Ashtanga yoga practitioners

Directory of Open Access Journals (Sweden)

Francesca eFiori

2014-09-01

Full Text Available In the rod and frame test (RFT, participants are asked to set a tilted visual linear marker (i.e. a rod, embedded in a square, to the subjective vertical, irrespective of the surrounding frame. People not influenced by the frame tilt are defined as field-independent, while people biased in their rod verticality perception are field-dependent. Performing RFT requires the integration of proprioceptive, vestibular and visual signals with the latter accounting for field-dependency. Studies indicate that motor experts in body-related, balance-improving disciplines tend to be field-independent, i.e. better at verticality perception, suggesting that proprioceptive and vestibular expertise acquired by such exercise may weaken the influence of irrelevant visual signals. What remains unknown is whether the effect of body-related expertise in weighting perceptual information might also be mediated by personality traits, in particular those indexing self-focusing abilities. To explore this issue, we tested field-dependency in a class of body experts, namely yoga practitioners and in non-expert participants. Moreover we explored any link between performance on RFT and self-transcendence, a complex personality construct, which refers to tendency to experience spiritual feelings and ideas. As expected, yoga practitioners (i were more accurate in assessing the rod’s verticality on the RFT, and (ii expressed significantly higher self-transcendence. Interestingly, the performance in these two tests was negatively correlated. More specifically, when asked to provide verticality judgments, highly self-transcendent yoga practitioners were significantly less influenced by a misleading visual context. Our results suggest that being highly self-transcendent may enable yoga practitioners to optimize verticality judgment tasks by relying more on internal (vestibular and proprioceptive signals coming from their own body, rather than on exteroceptive, visual cues.

molecular dynamics simulations and quantum chemical calculations

African Journals Online (AJOL)

ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.

Annual Report 1998: Chemical Structure and Dynamics

Energy Technology Data Exchange (ETDEWEB)

SD Colson; RS McDowell

1999-05-10

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

Intrapersonal self-transcendence, meaning-in-life and nurse-patient interaction: powerful assets for quality of life in cognitively intact nursing-home patients.

Science.gov (United States)

Haugan, Gørill; Moksnes, Unni Karin; Løhre, Audhild

2016-12-01

Spirituality has demonstrated a significant impact on quality of life in nursing-home patients. Likewise, as essential aspects of spirituality, hope, self-transcendence, and meaning are found to be vital resources to nursing-home patients' global well-being. Further, nurse-patient interaction has demonstrated a powerful influence on patient's hope, self-transcendence, and meaning-in-life, as well as on anxiety and depression. The present study investigated the associations of hope, self-transcendence, meaning, and perceived nurse-patient interaction with quality of life. In a cross-sectional design, a sample of 202 cognitively intact nursing-home patients in Mid-Norway responded to the Herth Hope Index, the Self-Transcendence scale, the Purpose-in-Life test, the Nurse-Patient Interaction scale, and a one-item overall measure on quality of life. Using SPSS ordinal regression, bivariate and multivariate analyses were conducted with quality of life as dependent variable. Controlling for gender, age, and residential time, all the scales were significantly related to quality of life in the bivariate analyses. Intrapersonal self-transcendence showed an exceptional position presenting a very high odds ratio in the bivariate analysis, and also the strongest association with quality of life in multivariate analyses. Meaning and nurse-patient interaction also showed independent and significant associations with quality of life. The associations found encourage the idea that intrapersonal self-transcendence, meaning-in-life, and nurse-patient interaction are powerful health-promoting factors that significantly influence on nursing-home patients' quality of life. Therefore, pedagogical approaches for advancing caregivers' presence and confidence in health-promoting interaction should be upgraded and matured. Proper educational programs for developing interacting skills including assessing and supporting patients' intrapersonal self-transcendence and meaning-in-life should be

Self-Transcendence, Sexual Desire, and Sexual Frequency.

Science.gov (United States)

Costa, Rui Miguel; Pestana, José; Costa, David

2018-01-02

Self-forgetfulness is a facet of self-transcendence characterized by tendency to experience altered states of consciousness. We examined associations of self-forgetfulness with sexual desire and frequency. Two hundred sixty-one Portuguese men and women completed the self-forgetfulness subscale of the Temperament and Character Inventory-Revised, a measure of openness to experience, and a questionnaire on desired and actual frequency of vaginal intercourse, noncoital sex, and masturbation in the past month. In simple and partial correlations controlling for openness to experience and relationship status, women's self-forgetfulness correlated with desired frequency of intercourse and noncoital sex. For men, self-forgetfulness correlated with actual frequency of intercourse and noncoital sex.

The transcendent function, moments of meeting and dyadic consciousness: constructive and destructive co-creation in the analytic dyad.

Science.gov (United States)

Carter, Linda

2010-04-01

In reading the work of Beebe (2002), Sander (Amadei & Bianchi 2008), Tronick (2007) and Stern and the Boston Change Process Study Group (1998), resonances to the transcendent function can be registered but these researchers seem to be more focused on the interpersonal domain. In particular Tronick's concept of 'dyadic expansion of consciousness' and 'moments of meeting' from the Boston Change Process Study Group describe external dyadic interactions between mothers and babies and therapists and patients while, in contrast, Jung's early focus was on the intrapsychic process of internal interaction between conscious and unconscious within an individual. From an overall perspective, the interpersonal process of change described by infant researchers, when held in conjunction with Jung's internal process of change, together form a transcendent whole that could also be called a complex adaptive system. Such new theoretical perspectives from other fields confirm and elaborate long held Jungian notions such as the transcendent function which is, in many ways, harmonious with a systems perspective. Throughout this paper, clinical vignettes of interactive moments along with sand play and dreams will be used to illustrate theoretical points regarding the healthy process of the transcendent function along with descriptions of failures of such conjunctive experiences.

Promoting self-transcendence and well-being in community-dwelling older adults: A pilot study of a psychoeducational intervention.

Science.gov (United States)

McCarthy, Valerie Lander; Ling, Jiying; Bowland, Sharon; Hall, Lynne A; Connelly, Jennifer

2015-01-01

Self-transcendence changes how older adults perceive themselves, their relationships with others, the material world, and the metaphysical or spiritual dimension. It is associated with multiple indicators of well-being. The purpose of this pilot study (N = 20) was to examine the feasibility and effectiveness of a psychoeducational intervention to increase self-transcendence and well-being in older adults. Data were analyzed using generalized estimating equations. All variables trended in the directions hypothesized. Self-transcendence increased in the intervention group and decreased in the control group but not significantly. The group × time interaction for life satisfaction was significant (z = 2.89, p = .004). This feasibility study supports further investigation to assess the effectiveness of the intervention in a larger sample. Copyright © 2015 Elsevier Inc. All rights reserved.

Experiences on dynamic simulation software in chemical engineering education

DEFF Research Database (Denmark)

Komulainen, Tiina M.; Enemark-rasmussen, Rasmus; Sin, Gürkan

2012-01-01

Commercial process simulators are increasing interest in the chemical engineer education. In this paper, the use of commercial dynamic simulation software, D-SPICE® and K-Spice®, for three different chemical engineering courses is described and discussed. The courses cover the following topics...

Chemical structure and dynamics. Annual report 1994

Energy Technology Data Exchange (ETDEWEB)

Colson, S.D.

1995-07-01

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

Particular transcendent solution of the Ernst system generalized on n fields

International Nuclear Information System (INIS)

Leaute, B.; Marcilhacy, G.

1986-01-01

A particular solution, a function of a particular form of the fifth Painleve transcendent, of the Ernst system generalized to n fields is determined, which characterizes both the stationary axially symmetric fields, the solution of the Einstein (n-1) Maxwell equations, and one class of axially symmetric static self-dual SU(n+1) Yang--Mills fields

Reflexive awareness, transcendence and witnessing - in contemplative awareness cultures in school

DEFF Research Database (Denmark)

Nielsen, Anne Maj

The paper presents reflections about contemplative education as a way to learn openness and witnessing phenomena of the mind and of lived experiences of oneself and others. The reflections include concepts of transcendence and witnessing and results from a qualitative study of contemplative educa...... and to adopt an open and reflective self-perception and understanding of others....

Dynamics of chemical equilibrium of hadronic matter close to Tc

International Nuclear Information System (INIS)

Noronha-Hostler, J.; Beitel, M.; Greiner, C.; Shovkovy, I.

2010-01-01

Quick chemical equilibration times of hadrons (specifically, pp-bar, KK-bar, ΛΛ-bar, and ΩΩ-bar pairs) within a hadron gas are explained dynamically using Hagedorn states, which drive particles into equilibrium close to the critical temperature. Within this scheme, we use master equations and derive various analytical estimates for the chemical equilibration times. We compare our model to recent lattice results and find that for both T c =176 MeV and T c =196 MeV, the hadrons can reach chemical equilibrium almost immediately, well before the chemical freeze-out temperatures found in thermal fits for a hadron gas without Hagedorn states. Furthermore, the ratios p/π, K/π, Λ/π, and Ω/π match experimental values well in our dynamical scenario.

Self-transcendence trait and its relationship with in vivo serotonin transporter availability in brainstem raphe nuclei: An ultra-high resolution PET-MRI study.

Science.gov (United States)

Kim, Jong-Hoon; Son, Young-Don; Kim, Jeong-Hee; Choi, Eun-Jung; Lee, Sang-Yoon; Joo, Yo-Han; Kim, Young-Bo; Cho, Zang-Hee

2015-12-10

Self-transcendence is an inherent human personality trait relating to the experience of spiritual aspects of the self. We examined the relationship between self-transcendence and serotonin transporter (SERT) availability in brainstem raphe nuclei, which are collections of five different serotonergic nuclei with rostro-caudal extension, using ultra-high resolution magnetic resonance imaging (MRI) and positron emission tomography (PET) with (11)C-3-amino-4-(2-dimethylaminomethylphenylthio)benzonitrile ([(11)C]DASB) to elucidate potential roles of serotonergic neuronal activities in this personality trait. Sixteen healthy subjects completed 7.0T MRI and High Resolution Research Tomograph (HRRT) PET. The regions of interest (ROIs) included the dorsal raphe nucleus (R1), median raphe nucleus (R2), raphe pontis (R3), and the caudal raphe nuclei (R4 and R5). For the estimation of SERT availability, the binding potential (BPND) was derived using the simplified reference tissue model (SRTM2). The Temperament and Character Inventory was used to measure self-transcendence. The analysis revealed that the self-transcendence total score had a significant negative correlation with the [(11)C]DASB BPND in the caudal raphe (R5). The subscale score for spiritual acceptance was significantly negatively correlated with the [(11)C]DASB BPND in the median raphe nucleus (R2). The results indicate that the self-transcendence trait is associated with SERT availability in specific raphe subnuclei, suggesting that the serotonin system may serve as an important biological basis for human self-transcendence. Based on the connections of these nuclei with cortico-limbic and visceral autonomic structures, the functional activity of these nuclei and their related neural circuitry may play a crucial role in the manifestation of self-transcendence. Copyright © 2015. Published by Elsevier B.V.

Narcissistic biographies--third age self-transcendence abilities.

Science.gov (United States)

Nirestean, Aurel; Lukacs, Emese; Cimpan, Dana; Nirestean, Tudor

2014-02-01

Narcissistic traits interfere in the process of self-determination and the individual motivational strategies of human beings. The grandiose and vulnerable narcissistic personality subtypes have difficulties in their education, interpersonal relationships and quality of life. The latter is also affected by ageing, whose attributes influence, above all, one's self-esteem, especially in women. Though very fearful of suffering and death, narcissists have a powerful desire to overcome them by cultivating their grandiosity, especially through the mystical and paranormal experiences they relate. The spiritual means of transcending one's self, including the components of magical thinking, can prevent the destruction of self-esteem in narcissists in their third-age. Copyright © 2014 John Wiley & Sons, Ltd.

DYNSIR; A dynamic simulator for the chemical process

International Nuclear Information System (INIS)

Park, Hyun Soo; Yoo, Jae Hyung; Byeon, Kee Hoh; Park, Jeong Hwa; Park, Seong Won

1990-03-01

A program code for dynamic simulation of arbitrary chemical process, called DYNSIR, is developed. The code can simulate rather arbitrary arrangements of individual chemical processing units whose models are described by ordinary differential equations. The code structure to handle input/output, memory and data management, numerical interactive or predetermined changes in parameter values during the simulation. Individual model is easy to maintain since the modular approach is used. The integration routine is highly effective because of the development of algorithm for modular integration method using the cubic spline. DYNSIR's data structures are not the index but the pointer structure. This pointer structure allows the dynamic memory allocation for the memory management. The dynamic memory allocation methods is to minimize the amount of memories and to overcome the limitation of the number of variables to be used. Finally, it includes various functions, such as the input preprocessor, the effective error processing, and plotting and reporting routines. (author)

A Grid-Based Cyber Infrastructure for High Performance Chemical Dynamics Simulations

Directory of Open Access Journals (Sweden)

Khadka Prashant

2008-10-01

Full Text Available Chemical dynamics simulation is an effective means to study atomic level motions of molecules, collections of molecules, liquids, surfaces, interfaces of materials, and chemical reactions. To make chemical dynamics simulations globally accessible to a broad range of users, recently a cyber infrastructure was developed that provides an online portal to VENUS, a popular chemical dynamics simulation program package, to allow people to submit simulation jobs that will be executed on the web server machine. In this paper, we report new developments of the cyber infrastructure for the improvement of its quality of service by dispatching the submitted simulations jobs from the web server machine onto a cluster of workstations for execution, and by adding an animation tool, which is optimized for animating the simulation results. The separation of the server machine from the simulation-running machine improves the service quality by increasing the capacity to serve more requests simultaneously with even reduced web response time, and allows the execution of large scale, time-consuming simulation jobs on the powerful workstation cluster. With the addition of an animation tool, the cyber infrastructure automatically converts, upon the selection of the user, some simulation results into an animation file that can be viewed on usual web browsers without requiring installation of any special software on the user computer. Since animation is essential for understanding the results of chemical dynamics simulations, this animation capacity provides a better way for understanding simulation details of the chemical dynamics. By combining computing resources at locations under different administrative controls, this cyber infrastructure constitutes a grid environment providing physically and administratively distributed functionalities through a single easy-to-use online portal

Bearing and Transcending Suffering with Nature and the World: A Humanistic Account

Science.gov (United States)

Hong Chen, Rosa

2011-01-01

To conceptualise moral education as "living and learning to bear suffering" offers a humanistic vision for choices people make in the face of drastic threats to their existence. This essay proposes that bearing and transcending suffering--part of the human narrative--helps human beings to realise their ethical potential. Grounded in…

Spiritual transcendence as a predictor of psychosocial outcome from an outpatient substance abuse program.

Science.gov (United States)

Piedmont, Ralph L

2004-09-01

Does the Spiritual Transcendence Scale (STS; R. L. Piedmont, 1999) predict psychosocial outcomes from an outpatient substance abuse program? Self-report data on symptoms, personality, and coping resources were obtained for 73 consecutive admissions (57 men and 16 women; ages 19-66 years) at intake and again from the 56 (47 men and 9 women) who completed treatment. Controlling for relevant demographic variables, pretreatment STS scores were significantly related to self-ratings at posttreatment. The STS predicted treatment outcomes over and above the contribution of the five-factor model of personality. Significant partial correlations between pretreatment STS scores and therapist ratings of treatment outcome were also obtained. Spiritual Transcendence, especially the facets of Universality and Connectedness, appears to play a significant role in substance abuse recovery. (c) 2004 APA

Effect of a creative-bonding intervention on Taiwanese nursing students' self-transcendence and attitudes toward elders.

Science.gov (United States)

Chen, Shiue; Walsh, Sandra M

2009-04-01

Nursing students worldwide have little interest in caring for a growing elder population. The purpose of this study, based on self-transcendence theory, was to test the effectiveness of a creative-bonding intervention (CBI) to promote self-transcendence and positive attitudes towards elders in Taiwanese nursing students. A quasi-experimental design was used to compare a CBI group (n = 100) with a friendly visit (FV) control group (n = 94). ANCOVA results indicated that after the intervention, the CBI group had significantly more positive attitudes towards elders than the FV group. Nursing school faculty may want to promote art-making activities between students and elders to foster students' interest in elder care.

A Thematic Literature Review: The Importance of Providing Spiritual Care for End-of-Life Patients Who Have Experienced Transcendence Phenomena.

Science.gov (United States)

Broadhurst, Kathleen; Harrington, Ann

2016-11-01

The purpose of this review was to investigate within the literature the link between transcendent phenomena and peaceful death. The objectives were firstly to acknowledge the importance of such experiences and secondly to provide supportive spiritual care to dying patients. Information surrounding the aforementioned concepts is underreported in the literature. The following 4 key themes emerged: spiritual comfort; peaceful, calm death; spiritual transformation; and unfinished business The review established the importance of transcendence phenomena being accepted as spiritual experiences by health care professionals. Nevertheless, health care professionals were found to struggle with providing spiritual care to patients who have experienced them. Such phenomena are not uncommon and frequently result in peaceful death. Additionally, transcendence experiences of dying patients often provide comfort to the bereaved, assisting them in the grieving process. © The Author(s) 2015.

Psychometric properties of the Swedish version of the Self-Transcendence Scale among very old people.

Science.gov (United States)

Lundman, Berit; Årestedt, Kristofer; Norberg, Astrid; Norberg, Catharina; Fischer, Regina Santamäki; Lövheim, Hugo

2015-01-01

This study tested the psychometric properties of a Swedish version of the Self-Transcendence Scale (STS). Cohen's weighted kappa, agreement, absolute reliability, relative reliability, and internal consistency were calculated, and the underlying structure of the STS was established by exploratory factor analysis. There were 2 samples available: 1 including 194 people aged 85-103 years and a convenience sample of 60 people aged 21-69 years. Weighted kappa values ranged from .40 to .89. The intraclass correlation coefficient for the original STS was .763, and the least significant change between repeated tests was 6.25 points. The revised STS was found to have satisfactory psychometric properties, and 2 of the 4 underlying dimensions in Reed's self-transcendence theory were supported.

Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins

Energy Technology Data Exchange (ETDEWEB)

Karp, Jerome M.; Erylimaz, Ertan; Cowburn, David, E-mail: cowburn@cowburnlab.org, E-mail: David.cowburn@einstein.yu.edu [Albert Einstein College of Medicine of Yeshiva University, Department of Biochemistry (United States)

2015-01-15

There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not consistently improve prediction accuracy over use of a static X-ray crystal structure. This appears to result from the complex conformational ensemble of the disordered protein segments. We show that using accelerated molecular dynamics (aMD) simulations improves chemical shift prediction, suggesting that methods which better sample the conformational ensemble like aMD are more appropriate tools for use in chemical shift prediction for proteins with disordered regions. Moreover, our study suggests that data accurately reflecting protein dynamics must be used as input for chemical shift prediction in order to correctly predict chemical shifts in systems with disorder.

When and why people don't accept cheating : self-transcendence values, social responsibility, mastery goals and attitudes towards cheating

OpenAIRE

Pulfrey, C.; Butera, F.

2016-01-01

Although self-transcendence values have received top rankings as moral values, research has yet to show how they relate to cheating. In two studies, (N = 129) and (N = 122), we analyze the indirect motivational path between self-transcendence values and acceptance of cheating. Both studies were carried out with third-year students in an international management school: Study 1 included 58 male and 65 female students (6 missing values), mean age: 22.38 (SD = 1.60). The study 2 sample comp...

NATO Advanced Study Institute on Advances in Chemical Reaction Dynamics

CERN Document Server

Capellos, Christos

1986-01-01

This book contains the formal lectures and contributed papers presented at the NATO Advanced Study Institute on. the Advances in Chemical Reaction Dynamics. The meeting convened at the city of Iraklion, Crete, Greece on 25 August 1985 and continued to 7 September 1985. The material presented describes the fundamental and recent advances in experimental and theoretical aspects of, reaction dynamics. A large section is devoted to electronically excited states, ionic species, and free radicals, relevant to chemical sys­ tems. In addition recent advances in gas phase polymerization, formation of clusters, and energy release processes in energetic materials were presented. Selected papers deal with topics such as the dynamics of electric field effects in low polar solutions, high electric field perturbations and relaxation of dipole equilibria, correlation in picosecond/laser pulse scattering, and applications to fast reaction dynamics. Picosecond transient Raman spectroscopy which has been used for the elucidati...

A Staged Reading of the Play: TRANSCENDENCE: Relativity and Its Discontents by Robert Marc Friedman

Science.gov (United States)

Friedman, Robert Marc

2015-04-01

TRANSCENDENCE explores aspects of Einstein's life and his general theory of relativity at the time of the theory's creation and initial reception. While being faithful to historical scholarship, the play creates its own theatrical reality aiming to engage emotions and intellect. Those who strive for transcendence must nevertheless also confront the harsh realities of living in specific time-bound social contexts. Universal constants that anchor physical theory in an objective reality, as Einstein believed, do not readily have equivalents in notions of identity, duty, loyalty, and excellence. In November 1915 after toiling for years in Zurich, Prague, and now Berlin, Einstein achieved his general theory of relativity. When in 1919 British astronomers announced evidence for the bending of starlight by the sun as Einstein had predicted, he soon surprisingly found himself an international celebrity. Expectations arose that he would be called to Stockholm. But the Nobel Committee for Physics refused to acknowledge ``speculations'' such Einstein's. The dismissal of relativity entailed principled and biased opposition, and not simply mistakes in evaluation. Several committee members agreed that Einstein must not receive a Prize. Join us for a dramatic staged reading of TRANSCENDENCE, a play by the science historian Robert Marc Friedman (http://www.hf.uio.no/iakh/english/people/aca/robertfr/index.html) and directed by James Glossman, Lecturer in Directing and Shakespeare, Johns Hopkins University. After the performance, the playwright, director and actors will be available for a talk-back audience discussion.

Time-resolved imaging of purely valence-electron dynamics during a chemical reaction

DEFF Research Database (Denmark)

Hockett, Paul; Bisgaard, Christer Z.; Clarkin, Owen J.

2011-01-01

Chemical reactions are manifestations of the dynamics of molecular valence electrons and their couplings to atomic motions. Emerging methods in attosecond science can probe purely electronic dynamics in atomic and molecular systems(1-6). By contrast, time-resolved structural-dynamics methods...... such as electron(7-10) or X-ray diffraction(11) and X-ray absorption(12) yield complementary information about the atomic motions. Time-resolved methods that are directly sensitive to both valence-electron dynamics and atomic motions include photoelectron spectroscopy(13-15) and high-harmonic generation(16......,17): in both cases, this sensitivity derives from the ionization-matrix element(18,19). Here we demonstrate a time-resolved molecular-frame photoelectron-angular-distribution (TRMFPAD) method for imaging the purely valence-electron dynamics during a chemical reaction. Specifically, the TRMFPADs measured during...

Birth and death: opportunities for self-transcendence.

Science.gov (United States)

Budin, W C

2001-01-01

One thing that is often absent in childbirth education classes is a discussion of the spiritual aspect of giving birth. Birth offers women a wonderful opportunity to awaken their spirituality. Natural childbirth, in particular, has the potential for self-transcendence, offering an even greater appreciation for the miracle of life. The normal, natural pain in labor can challenge the core of one's being-it is a healthy sensation that provides direction for women moving through the maze of labor. The challenge of giving birth today is to develop confidence and trust in one's inner wisdom and allow nature to do its thing. When this is accomplished, a woman's body is often permeated and nourished by spiritual energy and guidance. She emerges from her labor bed with a renewed sense of her body's strength and power and with an enhanced spirituality.

Union with the transcendent God in Philo and John’s Gospel

Directory of Open Access Journals (Sweden)

Pieter G.R. de Villiers

2014-11-01

Full Text Available This article analyses the experience of divine presence within an intimate divine-human relationship, as conceptualised in Philo’s writings, and compares this experience with mystical passages in John’s Gospel. The article explains their understanding of God and how the union with a transcendent God is mediated. The article investigates this union in terms of an underlying mystical pattern that existed in the 1st century CE. The pattern explains similarities of Philo’s works with John’s Gospel that indicates the former’s mystical nature. Special attention is given to Philo’s accounts because his own mystical experiences and views are relatively unknown in New Testament scholarship, whilst John’s Gospel is compared to show how this pattern existed within a Jewish-Christian setting. After an introduction to the relevance of mysticism in contemporary research on Philo and John, the article, without trying to establish any genetic link between Philo and John, evaluates the understanding of mystical union in the light of Philo’s own mystical experience and pronouncements. Then follows a discussion of Philo’s understanding of the divine longing for union with humanity despite the divine transcendence, with attention to the direct and indirect manner in which this union is mediated. Finally, similar motifs in John’s Gospel are investigated.

Self-Transcendence Values, Relationships, and Participatory Practice in Early Childhood Education

Directory of Open Access Journals (Sweden)

Clodie Tal

2014-01-01

Full Text Available This study seeks to reveal the circumstances that encourage versus those that block children’s participation in the context of daily teacher-children encounters in preschools in Israel. Six cases were selected for analysis—three in which children’s participation was enabled and three in which children’s participation was blocked by teachers or student-teachers. Participants in the study were five student-teachers doing fieldwork as part of their professional preparation as well as two teachers. Analysis yielded the following conclusions: meaningful participation takes place in the context of a personal, caring relationship with an educator. For challenging situations that require decisions about enabling or denying children’s participation, self-transcendence values need to be activated by student-teachers or teachers. Activation of these values is the outcome of personal mental struggle, which is strengthened by having clear, articulated goals to include children in guided and nonguided social encounters. This study suggests that a teacher’s espousal of self-transcendence values is among the attributes that have an impact on teachers’ representations of relationships, their interactions with children, and the children’s participation in daily, preschool social encounters, whose quality may in turn affect the relationships with children. Documentation and critical reflection need to be incorporated into educational practice so that decision-making in challenging situations will be the product of thorough deliberation.

Molecular dynamics simulation of a chemical reaction

International Nuclear Information System (INIS)

Gorecki, J.; Gryko, J.

1988-06-01

Molecular dynamics is used to study the chemical reaction A+A→B+B. It is shown that the reaction rate constant follows the Arrhenius law both for Lennard-Jones and hard sphere interaction potentials between substrate particles. A. For the denser systems the reaction rate is proportional to the value of the radial distribution function at the contact point of two hard spheres. 10 refs, 4 figs

Photocatalytic oxidation dynamics of acetone on TiO2: tight-binding quantum chemical molecular dynamics study

International Nuclear Information System (INIS)

Lv Chen; Wang Xiaojing; Agalya, Govindasamy; Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira

2005-01-01

The clarification of the excited states dynamics on TiO 2 surface is important subject for the design of the highly active photocatalysts. In the present study, we applied our novel tight-binding quantum chemical molecular dynamics method to the investigation on the photocatalytic oxidation dynamics of acetone by photogenerated OH radicals on the hydrated anatase TiO 2 surface. The elucidated photocatalytic reaction mechanism strongly supports the previous experimental proposal and finally the effectiveness of our new approach for the clarification of the photocatalytic reaction dynamics employing the large simulation model was confirmed

Learning to Laugh at Ourselves: Humor, Self-Transcendence, and the Cultivation of Moral Virtues

Science.gov (United States)

Gordon, Mordechai

2010-01-01

In this essay Mordechai Gordon begins to address the neglect of humor among philosophers of education by focusing on some interesting connections between humor, self-transcendence, and the development of moral virtues. More specifically, he explores the kind of humor that makes fun of oneself and how it can affect educational encounters. Gordon…

Mechanisms of stage-transcending protection following immunization of mice with late liver stage-arresting genetically attenuated malaria parasites.

Directory of Open Access Journals (Sweden)

Brandon K Sack

2015-05-01

Full Text Available Malaria, caused by Plasmodium parasite infection, continues to be one of the leading causes of worldwide morbidity and mortality. Development of an effective vaccine has been encumbered by the complex life cycle of the parasite that has distinct pre-erythrocytic and erythrocytic stages of infection in the mammalian host. Historically, malaria vaccine development efforts have targeted each stage in isolation. An ideal vaccine, however, would target multiple life cycle stages with multiple arms of the immune system and be capable of eliminating initial infection in the liver, the subsequent blood stage infection, and would prevent further parasite transmission. We have previously shown that immunization of mice with Plasmodium yoelii genetically attenuated parasites (GAP that arrest late in liver stage development elicits stage-transcending protection against both a sporozoite challenge and a direct blood stage challenge. Here, we show that this immunization strategy engenders both T- and B-cell responses that are essential for stage-transcending protection, but the relative importance of each is determined by the host genetic background. Furthermore, potent anti-blood stage antibodies elicited after GAP immunization rely heavily on FC-mediated functions including complement fixation and FC receptor binding. These protective antibodies recognize the merozoite surface but do not appear to recognize the immunodominant merozoite surface protein-1. The antigen(s targeted by stage-transcending immunity are present in both the late liver stages and blood stage parasites. The data clearly show that GAP-engendered protective immune responses can target shared antigens of pre-erythrocytic and erythrocytic parasite life cycle stages. As such, this model constitutes a powerful tool to identify novel, protective and stage-transcending T and B cell targets for incorporation into a multi-stage subunit vaccine.

Theoretical studies of chemical reaction dynamics

Energy Technology Data Exchange (ETDEWEB)

Schatz, G.C. [Argonne National Laboratory, IL (United States)

1993-12-01

This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.

DSCOVR Transcendance

Science.gov (United States)

Herman, J. R.; Boccara, M.; Albers, S. C.

2017-12-01

server to ensure constant interval between key images, this work brings transcendance to EPIC's tribute. Enriched by two years of actual service in space, the most real holistic view of the Earth will be continued at a high degree of fidelity, regardless of EPIC limitations or interruptions.

Construction of a Creative and Self-Transcending Life: George Sudarshan's Conception and Experience of Creativity

Science.gov (United States)

Raina, Maharaj

2013-01-01

This article presents a philosophical perspective on creativity as described in the writings of George Sudarshan, a highly accomplished theoretical physicist and natural philosopher whose vision of creativity was influenced by "the direct experience of transcendence." The article reviews his conceptualization of the various mental states…

Processing of proprioceptive and vestibular body signals and self-transcendence in Ashtanga yoga practitioners.

Science.gov (United States)

Fiori, Francesca; David, Nicole; Aglioti, Salvatore M

2014-01-01

In the rod and frame test (RFT), participants are asked to set a tilted visual linear marker (i.e., a rod), embedded in a square, to the subjective vertical, irrespective of the surrounding frame. People not influenced by the frame tilt are defined as field-independent, while people biased in their rod verticality perception are field-dependent. Performing RFT requires the integration of proprioceptive, vestibular and visual signals with the latter accounting for field-dependency. Studies indicate that motor experts in body-related, balance-improving disciplines tend to be field-independent, i.e., better at verticality perception, suggesting that proprioceptive and vestibular expertise acquired by such exercise may weaken the influence of irrelevant visual signals. What remains unknown is whether the effect of body-related expertise in weighting perceptual information might also be mediated by personality traits, in particular those indexing self-focusing abilities. To explore this issue, we tested field-dependency in a class of body experts, namely yoga practitioners and in non-expert participants. Moreover we explored any link between performance on RFT and self-transcendence (ST), a complex personality construct, which refers to tendency to experience spiritual feelings and ideas. As expected, yoga practitioners (i) were more accurate in assessing the rod's verticality on the RFT, and (ii) expressed significantly higher ST. Interestingly, the performance in these two tests was negatively correlated. More specifically, when asked to provide verticality judgments, highly self-transcendent yoga practitioners were significantly less influenced by a misleading visual context. Our results suggest that being highly self-transcendent may enable yoga practitioners to optimize verticality judgment tasks by relying more on internal (vestibular and proprioceptive) signals coming from their own body, rather than on exteroceptive, visual cues.

[Dying well seen in the light of self-transcendence and transition : two theories of care helpful to nurses].

Science.gov (United States)

Laporte, Pauline; Vonarx, Nicolas

2016-06-01

Accompanying a dying person up to and at the actual moment of death is a duty that often leaves carers at a loss. We shall show how far theoretical nursing knowledge can help practitioners who accompany the end of life by applying two theories of care : Reed’s theory of self-transcendence and Meleis’s theory of transition. Our interpretation of the theory of self-transcendence designates three points of reference in the concept of dying well. The first relates to the overtures prompted by the vulnerability that the context of dying inspires. The second concerns the capacity of the patient to summon up intrapersonal, interpersonal and transpersonal strategies, and the third considers the benefits when self-transcendence is achieved. The theory of transition similarly presents three points of reference. The first is based on informing the patient about palliative care and telling him or her the truth about the prognosis. The second relates to coordinating the interprofessional team that is looking after the dying person. The last criterion is that the palliative care should be started at a suitable moment. This makes it possible to educate a patient who wishes to die at home and thus create an environment favourable to the transition.

Padé approximations for Painlevé I and II transcendents

Science.gov (United States)

Novokshenov, V. Yu.

2009-06-01

We use a version of the Fair-Luke algorithm to find the Padé approximate solutions of the Painlevé I and II equations. We find the distributions of poles for the well-known Ablowitz-Segur and Hastings-McLeod solutions of the Painlevé II equation. We show that the Boutroux tritronquée solution of the Painleé I equation has poles only in the critical sector of the complex plane. The algorithm allows checking other analytic properties of the Painlevé transcendents, such as the asymptotic behavior at infinity in the complex plane.

Self-transcendence in Alzheimer's disease: the application of theory to practice.

Science.gov (United States)

Vitale, Susan Ann; Shaffer, Cheryl M; Acosta Fenton, Holly R

2014-12-01

The middle-range nursing theory of self-transcendence may be applicable to individuals in the early stages of Alzheimer's disease. Full cognitive ability may not be necessary for the essential principles of this theory to be implemented. The theory can offer guidance to families and health care providers in attempting to facilitate a meaningful aging process. A case scenario of an elderly woman with Alzheimer's disease demonstrates how family and caregivers can initiate interventions based on the theoretical concepts. © The Author(s) 2014.

Dynamics of prebiotic RNA reproduction illuminated by chemical game theory.

Science.gov (United States)

Yeates, Jessica A M; Hilbe, Christian; Zwick, Martin; Nowak, Martin A; Lehman, Niles

2016-05-03

Many origins-of-life scenarios depict a situation in which there are common and potentially scarce resources needed by molecules that compete for survival and reproduction. The dynamics of RNA assembly in a complex mixture of sequences is a frequency-dependent process and mimics such scenarios. By synthesizing Azoarcus ribozyme genotypes that differ in their single-nucleotide interactions with other genotypes, we can create molecules that interact among each other to reproduce. Pairwise interplays between RNAs involve both cooperation and selfishness, quantifiable in a 2 × 2 payoff matrix. We show that a simple model of differential equations based on chemical kinetics accurately predicts the outcomes of these molecular competitions using simple rate inputs into these matrices. In some cases, we find that mixtures of different RNAs reproduce much better than each RNA type alone, reflecting a molecular form of reciprocal cooperation. We also demonstrate that three RNA genotypes can stably coexist in a rock-paper-scissors analog. Our experiments suggest a new type of evolutionary game dynamics, called prelife game dynamics or chemical game dynamics. These operate without template-directed replication, illustrating how small networks of RNAs could have developed and evolved in an RNA world.

Dynamics of prebiotic RNA reproduction illuminated by chemical game theory

Science.gov (United States)

Yeates, Jessica A. M.; Hilbe, Christian; Zwick, Martin; Nowak, Martin A.; Lehman, Niles

2016-01-01

Many origins-of-life scenarios depict a situation in which there are common and potentially scarce resources needed by molecules that compete for survival and reproduction. The dynamics of RNA assembly in a complex mixture of sequences is a frequency-dependent process and mimics such scenarios. By synthesizing Azoarcus ribozyme genotypes that differ in their single-nucleotide interactions with other genotypes, we can create molecules that interact among each other to reproduce. Pairwise interplays between RNAs involve both cooperation and selfishness, quantifiable in a 2 × 2 payoff matrix. We show that a simple model of differential equations based on chemical kinetics accurately predicts the outcomes of these molecular competitions using simple rate inputs into these matrices. In some cases, we find that mixtures of different RNAs reproduce much better than each RNA type alone, reflecting a molecular form of reciprocal cooperation. We also demonstrate that three RNA genotypes can stably coexist in a rock–paper–scissors analog. Our experiments suggest a new type of evolutionary game dynamics, called prelife game dynamics or chemical game dynamics. These operate without template-directed replication, illustrating how small networks of RNAs could have developed and evolved in an RNA world. PMID:27091972

Self-transcendence, spiritual perspective, and sense of purpose in family caregiving relationships: a mediated model of depression symptoms in Korean older adults.

Science.gov (United States)

Kim, Suk-Sun; Hayward, R David; Reed, Pamela G

2014-09-01

This study used structural equation modeling to test the mediated model of late-life depression to understand the mechanisms that account for the direct and indirect effects of spiritual variables and purpose in life on depression within the context of Korean family caregiving relationships. A secondary analysis study design used data from a study that tested a theory of family interdependence of 157 Korean elder-family caregiver dyads in Seoul, Korea. Both caregivers' and elders' self-transcendence was positively related to their own sense of purpose in life. However, only elders' spiritual perspective was related to purpose in life. Also, elders' purpose in life was positively associated with caregivers' purpose in life. Furthermore, there was a strong negative relationship between elders' purpose in life and their depressive symptoms, but there was not a significant negative relationship between caregivers' purpose in life and elders' depressive symptoms. Last, elders' purpose in life mediated the negative effects of elders' self-transcendence and spiritual perspective and of caregivers' self-transcendence and purpose in life on elders' depression. The findings suggest that purpose in life for both the caregiver and elder played an important role in elders' depression. Self-transcendence also was related to decreased depression in elders. It is suggested that more attention be given to caregiver and elder purpose in life in developing interventions to reduce or avoid elder depression in Korean elders.

Self-Transcendence as a Normative Philosophy and Psychology Underlying the Teaching of Literature and Composition.

Science.gov (United States)

Wheeler, Robert Walter

The self-transcendence theory addressed primarily to teachers of literature and related composition in secondary schools and community colleges is distilled from extensive readings in two mainstreams of contemporary thought: the "romantic thread" in educational philosophy and the work of Third Force psychologists, particularly Carl R. Rogers and…

The Dynamics of Chemical Reactions: Atomistic Visualizations of Organic Reactions, and Homage to van 't Hoff.

Science.gov (United States)

Yang, Zhongyue; Houk, K N

2018-03-15

Jacobus Henricus van 't Hoff was the first Nobel Laureate in Chemistry. He pioneered in the study of chemical dynamics, which referred at that time to chemical kinetics and thermodynamics. The term has evolved in modern times to refer to the exploration of chemical transformations in a time-resolved fashion. Chemical dynamics has been driven by the development of molecular dynamics trajectory simulations, which provide atomic visualization of chemical processes and illuminate how dynamic effects influence chemical reactivity and selectivity. In homage to the legend of van 't Hoff, we review the development of the chemical dynamics of organic reactions, our area of research. We then discuss our trajectory simulations of pericyclic reactions, and our development of dynamic criteria for concerted and stepwise reaction mechanisms. We also describe a method that we call environment-perturbed transition state sampling, which enables trajectory simulations in condensed-media using quantum mechanics and molecular mechanics (QM/MM). We apply the method to reactions in solvent and in enzyme. Jacobus Henricus van 't Hoff (1852, Rotterdam-1911, Berlin) received the Nobel Prize for Chemistry in 1901 "in recognition of the extraordinary services he has rendered by the discovery of the laws of chemical dynamics and osmotic pressure in solutions". van 't Hoff was born the Netherlands, and earned his doctorate in Utrecht in 1874. In 1896 he moved to Berlin, where he was offered a position with more research and less teaching. van 't Hoff is considered one of the founders of physical chemistry. A key step in establishing this new field was the start of Zeitschrift für Physikalische Chemie in 1887. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fractal sets generated by chemical reactions discrete chaotic dynamics

International Nuclear Information System (INIS)

Gontar, V.; Grechko, O.

2007-01-01

Fractal sets composed by the parameters values of difference equations derived from chemical reactions discrete chaotic dynamics (DCD) and corresponding to the sequences of symmetrical patterns were obtained in this work. Examples of fractal sets with the corresponding symmetrical patterns have been presented

Dynamic Processes of Conceptual Change: Analysis of Constructing Mental Models of Chemical Equilibrium.

Science.gov (United States)

Chiu, Mei-Hung; Chou, Chin-Cheng; Liu, Chia-Ju

2002-01-01

Investigates students' mental models of chemical equilibrium using dynamic science assessments. Reports that students at various levels have misconceptions about chemical equilibrium. Involves 10th grade students (n=30) in the study doing a series of hands-on chemical experiments. Focuses on the process of constructing mental models, dynamic…

Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations

Energy Technology Data Exchange (ETDEWEB)

Fischer, Sean A.; Apra, Edoardo; Govind, Niranjan; Hess, Wayne P.; El-Khoury, Patrick Z.

2017-02-03

Recent developments in nanophotonics have paved the way for achieving significant advances in the realm of single molecule chemical detection, imaging, and dynamics. In particular, surface-enhanced Raman scattering (SERS) is a powerful analytical technique that is now routinely used to identify the chemical identity of single molecules. Understanding how nanoscale physical and chemical processes affect single molecule SERS spectra and selection rules is a challenging task, and is still actively debated. Herein, we explore underappreciated chemical phenomena in ultrasensitive SERS. We observe a fluctuating excited electronic state manifold, governed by the conformational dynamics of a molecule (4,4’-dimercaptostilbene, DMS) interacting with a metallic cluster (Ag20). This affects our simulated single molecule SERS spectra; the time trajectories of a molecule interacting with its unique local environment dictates the relative intensities of the observable Raman-active vibrational states. Ab initio molecular dynamics of a model Ag20-DMS system are used to illustrate both concepts in light of recent experimental results.

Automatic differentiation tools in the dynamic simulation of chemical engineering processes

Directory of Open Access Journals (Sweden)

Castro M.C.

2000-01-01

Full Text Available Automatic Differentiation is a relatively recent technique developed for the differentiation of functions applicable directly to the source code to compute the function written in standard programming languages. That technique permits the automatization of the differentiation step, crucial for dynamic simulation and optimization of processes. The values for the derivatives obtained with AD are exact (to roundoff. The theoretical exactness of the AD comes from the fact that it uses the same rules of differentiation as in differential calculus, but these rules are applied to an algorithmic specification of the function rather than to a formula. The main purpose of this contribution is to discuss the impact of Automatic Differentiation in the field of dynamic simulation of chemical engineering processes. The influence of the differentiation technique on the behavior of the integration code, the performance of the generated code and the incorporation of AD tools in consistent initialization tools are discussed from the viewpoint of dynamic simulation of typical models in chemical engineering.

Chemical Kinetics, Heat Transfer, and Sensor Dynamics Revisited in a Simple Experiment

Science.gov (United States)

Sad, Maria E.; Sad, Mario R.; Castro, Alberto A.; Garetto, Teresita F.

2008-01-01

A simple experiment about thermal effects in chemical reactors is described, which can be used to illustrate chemical reactor models, the determination and validation of their parameters, and some simple principles of heat transfer and sensor dynamics. It is based in the exothermic reaction between aqueous solutions of sodium thiosulfate and…

Transposing, Transforming and Transcending Tradition in Creative Digital Media

DEFF Research Database (Denmark)

Prager, Phillip; Thomas, Maureen; Selsjord, Marianne

2015-01-01

and storytelling arts combine to create rich, complex, and engaging moving-image based artworks with wide appeal. It examines how dramatist and interactive media artist Maureen Thomas and 3D media artist and conservator Marianne Selsjord deploy creative digital technologies to transpose, transform, and transcend......How can digital media technologies, contemporary theories of creativity, and tradition combine to develop the aesthetics of computer-based art today and in the future? Through contextualised case-studies, this chapter investigates how games, information technologies, and traditional visual...... pre-page arts and crafts for the digital era, making fresh work for new audiences. Researcher in digital aesthetics, creative cognition, and play behaviour Dr. Phillip Prager examines how such work is conducive to creative insight and worthwhile play, discussing its remediation of some...

Application of synchrotron radiation in chemical dynamics

International Nuclear Information System (INIS)

Heimann, P.; Koike, M.; Kung, A.H.; Ng, C.Y.; White, M.G.; Wodtke, A.

1993-05-01

In October 1992, funding was approved to begin construction of a beamline and two end stations to support chemical dynamics experiments at LBL's Advanced Light Source (ALS). This workshop was organized to develop specifications and plans and to select a working team to design and supervise the construction project. Target date for starting the experiments is January 1995. Conclusions of the workshop and representative experiments proposed in earlier workshops to form the basis for beamline plans and end-station designs are summarized in this report. 6 figs

Self-transcendence: Lonergan's key to integration of nursing theory, research, and practice.

Science.gov (United States)

Perry, Donna J

2004-04-01

This paper proposes that the philosophy of Bernard Lonergan can provide insight into the challenge of integrating nursing theory, research and practice. The author discusses Lonergan's work in regard to reflective understanding, authenticity and the human person as a subject of consciously developing unity. This is followed by a discussion of two key elements in Lonergan's work that relate to nursing: the subject-object challenge of nursing inquiry and common sense vs. scientific knowledge. The author suggests that integration of nursing theory, science and practice may be achieved through self-transcendence.

Power, uncertainty, self-transcendence, and quality of life in breast cancer survivors.

Science.gov (United States)

Farren, Arlene T

2010-01-01

The purpose of the study was to examine the relations among power, uncertainty, self-transcendence, and quality of life in breast cancer survivors from the perspective of Rogers' science of unitary human beings. A correlational, cross-sectional study with purposive sampling (n = 104) was conducted. The results included statistically significant correlations, explained variance, and mediating relations among the pattern manifestations. The researcher concluded that there are complex and synergistic relations among the cluster of field pattern manifestations that contribute to quality of life in breast cancer survivors. Implications for theory, research, and practice are discussed.

Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

Science.gov (United States)

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

2018-06-13

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

Cosmic transcendence, loneliness and exchange of emotional support with adult children: A study among older parents in the Netherlands

NARCIS (Netherlands)

Sadler, E.; Braam, A.J.; Broese Van Groenou, M.I.; Deeg, D.J.H.; van der Geest, S.

2006-01-01

Gerotranscendence defines a shift in meta-perspective from earlier materialistic and pragmatic concerns, toward more cosmic and transcendent ones in later life. Population-based studies that have empirically examined this concept using Tornstam's gerotranscendence scale, highlight cosmic

Self-Awareness, Self-Regulation, and Self-Transcendence (S-ART: A Framework for Understanding the Neurobiological Mechanisms of Mindfulness

Directory of Open Access Journals (Sweden)

David R. Vago

2012-10-01

Full Text Available Mindfulness - as a state, trait, process, type of meditation, and intervention has proven to be beneficial across a diverse group of psychological disorders as well as for general stress reduction. Yet, there remains a lack of clarity in the operationalization of this construct, and underlying mechanisms. Here, we provide an integrative theoretical framework and systems-based neurobiological model that explains the mechanisms by which mindfulness reduces biases related to self-processing and creates a sustainable healthy mind. Mindfulness is described through systematic mental training that develops meta-awareness (self-awareness, an ability to effectively modulate one’s behavior (self-regulation, and the development of a positive relationship between self and other that transcends self-focused needs and increases prosocial characteristics (self-transcendence. This framework of self-awareness, regulation, and transcendence (S-ART illustrates a method for becoming aware of the conditions that cause (and remove distortions or biases. The development of S-ART through meditation is proposed to modulate self-specifying and narrative self-networks through an integrative fronto-parietal control network. Relevant perceptual, cognitive, emotional, and behavioral neuropsychological processes are highlighted, including intention and motivation, attention regulation, emotion regulation, extinction and reconsolidation, prosociality, non-attachment and decentering. The S-ART framework and neurobiological model is based on our growing understanding of the mechanisms for neurocognition, empirical literature, and through dismantling the specific meditation practices thought to cultivate mindfulness. The proposed framework will inform future research in the contemplative sciences and target specific areas for development in the treatment of psychological disorders.

Self-awareness, self-regulation, and self-transcendence (S-ART): a framework for understanding the neurobiological mechanisms of mindfulness.

Science.gov (United States)

Vago, David R; Silbersweig, David A

2012-01-01

Mindfulness-as a state, trait, process, type of meditation, and intervention has proven to be beneficial across a diverse group of psychological disorders as well as for general stress reduction. Yet, there remains a lack of clarity in the operationalization of this construct, and underlying mechanisms. Here, we provide an integrative theoretical framework and systems-based neurobiological model that explains the mechanisms by which mindfulness reduces biases related to self-processing and creates a sustainable healthy mind. Mindfulness is described through systematic mental training that develops meta-awareness (self-awareness), an ability to effectively modulate one's behavior (self-regulation), and a positive relationship between self and other that transcends self-focused needs and increases prosocial characteristics (self-transcendence). This framework of self-awareness, -regulation, and -transcendence (S-ART) illustrates a method for becoming aware of the conditions that cause (and remove) distortions or biases. The development of S-ART through meditation is proposed to modulate self-specifying and narrative self-networks through an integrative fronto-parietal control network. Relevant perceptual, cognitive, emotional, and behavioral neuropsychological processes are highlighted as supporting mechanisms for S-ART, including intention and motivation, attention regulation, emotion regulation, extinction and reconsolidation, prosociality, non-attachment, and decentering. The S-ART framework and neurobiological model is based on our growing understanding of the mechanisms for neurocognition, empirical literature, and through dismantling the specific meditation practices thought to cultivate mindfulness. The proposed framework will inform future research in the contemplative sciences and target specific areas for development in the treatment of psychological disorders.

Creativity, Spirituality, and Transcendence: Paths to Integrity and Wisdom in the Mature Self. Publications in Creativity Research.

Science.gov (United States)

Miller, Melvin E., Ed.; Cook-Greuter, Susanne R., Ed.

This book contains 11 papers on creativity, spirituality, and transcendence as paths to integrity and wisdom in the mature self. The book begins with the paper "Introduction--Creativity in Adulthood: Personal Maturity and Openness to Extraordinary Sources of Inspiration" (Susanne R. Cook-Greuter, Melvin E. Miller). The next four papers,…

Self-transcendence (ST) among very old people--its associations to social and medical factors and development over five years.

Science.gov (United States)

Norberg, Astrid; Lundman, Berit; Gustafson, Yngve; Norberg, Catharina; Fischer, Regina Santamäki; Lövheim, Hugo

2015-01-01

The aims of this study were to describe the associations between ST and psychological and physical wellbeing among oldest old people and to test the influence of negative life events on ST, and the predictive value of the self-transcendence scale (STS) for mortality. ST has been identified as a valuable resource for transcending psychological and physical suffering and has been related to psychological wellbeing and higher quality of life. The study design was correlational, prospective, and longitudinal. The participants were recruited from a medium-sized town and from an adjacent rural area in northern Sweden. The sample consisted of 190 participants (123 women and 67 men) who completed the STS. At a 5-year follow-up, 55 people (29.5%) were alive and able to complete the assessments again. ST was positively associated with psychological wellbeing, self-rated health, having someone to talk with and being able to go outdoors independently. Diagnoses of depression, dementia disease, and osteoporosis were associated with lower STS scores as were living in a residential care facility, and feeling lonely. There was a significant relationship between the index of negative life events and ST between baseline and follow-up. More negative life events were associated with a larger decline in STS scores over five years. ST is an important source for wellbeing among the oldest old, and the accumulation of negative life events might threaten the ability to transcend setbacks. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Chemical memory reactions induced bursting dynamics in gene expression.

Science.gov (United States)

Tian, Tianhai

2013-01-01

Memory is a ubiquitous phenomenon in biological systems in which the present system state is not entirely determined by the current conditions but also depends on the time evolutionary path of the system. Specifically, many memorial phenomena are characterized by chemical memory reactions that may fire under particular system conditions. These conditional chemical reactions contradict to the extant stochastic approaches for modeling chemical kinetics and have increasingly posed significant challenges to mathematical modeling and computer simulation. To tackle the challenge, I proposed a novel theory consisting of the memory chemical master equations and memory stochastic simulation algorithm. A stochastic model for single-gene expression was proposed to illustrate the key function of memory reactions in inducing bursting dynamics of gene expression that has been observed in experiments recently. The importance of memory reactions has been further validated by the stochastic model of the p53-MDM2 core module. Simulations showed that memory reactions is a major mechanism for realizing both sustained oscillations of p53 protein numbers in single cells and damped oscillations over a population of cells. These successful applications of the memory modeling framework suggested that this innovative theory is an effective and powerful tool to study memory process and conditional chemical reactions in a wide range of complex biological systems.

Dynamics and Control of Chemical Reactors-Selectively Surveyed

DEFF Research Database (Denmark)

Jørgensen, S. B.; Jensen, N.

1989-01-01

The chemical reactor or bioreactor is physically at a central position in a process, and often with a decisive role on the overall technical and economical performance. Even though application of feedback control on reactors is gaining momentum and on-line optimization has been implemented....... For bioreactors the theory and practice of reactor design, dynamics and control have to be adapted to the peculiarities of the biological catalysts. Enzymes, the protein catalysts, are the simplest ones, which have many common features with chemical catalysts. The living cells are much more complex, these growing...... in industry, many reactor control problems are still left unsolved or only partly solved using open loop strategies where disturbance rejection and model inaccuracies have to be handled through manual reactor control and feedback control of raw material preprocessing and product purification operations...

Predictors of premature termination from psychotherapy for anorexia nervosa: Low treatment credibility, early therapy alliance, and self-transcendence.

Science.gov (United States)

Jordan, Jennifer; McIntosh, Virginia V W; Carter, Frances A; Joyce, Peter R; Frampton, Christopher M A; Luty, Suzanne E; McKenzie, Janice M; Carter, Janet D; Bulik, Cynthia M

2017-08-01

Failure to complete treatment for anorexia nervosa (AN) is- common, clinically concerning but difficult to predict. This study examines whether therapy-related factors (patient-rated pretreatment credibility and early therapeutic alliance) predict subsequent premature termination of treatment (PTT) alongside self-transcendence (a previously identified clinical predictor) in women with AN. 56 women aged 17-40 years participating in a randomized outpatient psychotherapy trial for AN. Treatment completion was defined as attending 15/20 planned sessions. Measures were the Treatment Credibility, Temperament and Character Inventory, Vanderbilt Therapeutic Alliance Scale and the Vanderbilt Psychotherapy Process Scale. Statistics were univariate tests, correlations, and logistic regression. Treatment credibility and certain early patient and therapist alliance/process subscales predicted PTT. Lower self-transcendence and lower early process accounted for 33% of the variance in predicting PTT. Routine assessment of treatment credibility and early process (comprehensively assessed from multiple perspectives) may help clinicians reduce PTT thereby enhancing treatment outcomes. © 2017 Wiley Periodicals, Inc.

Four Paths to Spirit at Work: Journeys of Personal Meaning, Fulfillment, Well-Being, and Transcendence through Work

Science.gov (United States)

Kinjerski, Val; Skrypnek, Berna J.

2008-01-01

Spirit at work involves profound feelings of well-being, a belief that one's work makes a contribution, a sense of connection to others and common purpose, an awareness of a connection to something larger than self, and a sense of perfection and transcendence. This exploratory qualitative study revealed 4 paths leading to spirit at work: the…

ORIGIN OF CHEMICAL AND DYNAMICAL PROPERTIES OF THE GALACTIC THICK DISK

International Nuclear Information System (INIS)

Bekki, Kenji; Tsujimoto, Takuji

2011-01-01

We adopt a scenario in which the Galactic thick disk was formed by minor merging between the first generation of the Galactic thin disk (FGTD) and a dwarf galaxy about ∼9 Gyr ago and thereby investigate chemical and dynamical properties of the Galactic thick disk. In this scenario, the dynamical properties of the thick disk have long been influenced both by the mass growth of the second generation of the Galactic thin disk (i.e., the present thin disk) and by its non-axisymmetric structures. On the other hand, the early star formation history and chemical evolution of the thin disk was influenced by the remaining gas of the thick disk. Based on N-body simulations and chemical evolution models, we investigate the radial metallicity gradient, structural and kinematical properties, and detailed chemical abundance patterns of the thick disk. Our numerical simulations show that the ancient minor merger event can significantly flatten the original radial metallicity gradient of the FGTD, in particular, in the outer part, and also can be responsible for migration of inner metal-rich stars into the outer part (R > 10 kpc). The simulations show that the central region of the thick disk can develop a bar due to dynamical effects of a separate bar in the thin disk. Whether or not rotational velocities (V φ ) can correlate with metallicities ([Fe/H]) for the simulated thick disks depends on the initial metallicity gradients of the FGTDs. The simulated orbital eccentricity distributions in the thick disk for models with higher mass ratios (∼0.2) and lower orbital eccentricities (∼0.5) of minor mergers are in good agreement with the corresponding observations. The simulated V φ -|z| relation of the thick disk in models with low orbital inclination angles of mergers are also in good agreement with the latest observational results. The vertical metallicity gradient of the simulated thick disk is rather flat or very weakly negative in the solar neighborhood. Our Galactic

Jak vzniká něco nového? Založení a transcendence

Czech Academy of Sciences Publication Activity Database

Puc, Jan

2017-01-01

Roč. 72, č. 4 (2017), s. 259-270 ISSN 0046-385X R&D Projects: GA ČR(CZ) GAP401/11/1747 Institutional support: RVO:67985955 Keywords : institution * transcendence * creativity * temporality * emergence * novelty * Husserl * Patočka * Merleau-Ponty * Bergson * phenomenology * expressivity Subject RIV: AA - Philosophy ; Religion OBOR OECD: Philosophy, History and Philosophy of science and technology http://www.klemens.sav.sk/fiusav/doc/filozofia/2017/4/259-270.pdf

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

Science.gov (United States)

Srinivas, Niranjan

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

Bipolar Disorder and the TCI: Higher Self-Transcendence in Bipolar Disorder Compared to Major Depression

Directory of Open Access Journals (Sweden)

James A. Harley

2011-01-01

With correction for mood state, total harm avoidance (HA was higher than unaffected in both MDD and BP groups, but the mood disorder groups did not differ from each other. However, BP1 individuals had higher self-transcendence (ST than those with MDD and unaffected relatives. HA may reflect a trait marker of mood disorders whereas high ST may be specific to BP. As ST is heritable, genes that affect ST may be of relevance for vulnerability to BP.

G.H. Franz’s Modjadji : archetypes of time and the transcendence of history

Directory of Open Access Journals (Sweden)

L.P. Boshego

2009-07-01

Full Text Available This article examines the Northern Sotho play, “Modjadji”, written by G.H. Franz. The text, about which there is little significant critical literature, presents in mythological terms the quest of the Lobedu rain queen, Modjadji, for secure governance and release from the exigencies of history, both for herself and her people. Through staged ritual, the play evokes archetypes of time to raise a mythic consciousness. This ontology employs a notion of circular time to transcend linearity and its inexorable teleology. Ultimately, the text attempts to extract viable elements of traditional epistemology in order to accommodate its addressees to modernity.

Thrills, Chills, Frissons, and Skin Orgasms: Toward an Integrative Model of Transcendent Psychophysiological Moments in Music

Directory of Open Access Journals (Sweden)

Lucas D. Harrison

2014-07-01

Full Text Available Music has a unique power to elicit moments of intense emotional and psychophysiological response. These moments – termed chills, thrills, frissons, etc. – are subjects of introspection and philosophical debate, as well as scientific study in music perception and cognition. The present article integrates the existing multidisciplinary literature in an attempt to define a comprehensive, testable, and ecologically valid model of transcendent psychophysiological moments in music.

On the Paradox of the Political/Transcendence and Eschatology: Transimmanence and the Promise of Love in Jean-Luc Nancy

NARCIS (Netherlands)

Gerber, Schalk; van der Merwe, W.L.

2017-01-01

The debate on the possibility of re-thinking transcendence at the so-called end or closure of the metaphysical tradition, and its relation to the political, is situated at the heart of contemporary continental philosophy of religion. This article engages the debate by reviewing what is to be thought

DYNSYL: a general-purpose dynamic simulator for chemical processes

International Nuclear Information System (INIS)

Patterson, G.K.; Rozsa, R.B.

1978-01-01

Lawrence Livermore Laboratory is conducting a safeguards program for the Nuclear Regulatory Commission. The goal of the Material Control Project of this program is to evaluate material control and accounting (MCA) methods in plants that handle special nuclear material (SNM). To this end we designed and implemented the dynamic chemical plant simulation program DYNSYL. This program can be used to generate process data or to provide estimates of process performance; it simulates both steady-state and dynamic behavior. The MCA methods that may have to be evaluated range from sophisticated on-line material trackers such as Kalman filter estimators, to relatively simple material balance procedures. This report describes the overall structure of DYNSYL and includes some example problems. The code is still in the experimental stage and revision is continuing

Identity, transcendence and the true self: Insights from psychology and contemplative spirituality

Directory of Open Access Journals (Sweden)

Carter Haynes

2016-11-01

Full Text Available This article investigates the intersection of psychology and spirituality as seen through the works of Thomas Merton, Carl Jung, Fritz Kunkel and Viktor Frankl. The themes of spirituality contextualised in human identity, psychological and spiritual transcendence, and the true self versus false self metaphor are traced through the works of all four thinkers. Epistemological flexibility and holistic thinking and being are suggested as methods for transforming interdisciplinary practitioners, such as pastoral counsellors, spiritual directors and spiritually oriented psychotherapists, in order that they can offer care in a less bifurcated and more integrated way. Practical applications, including a vignette and specific recommendations for broadening and deepening personal and professional integrative practice, are offered.

The Role of Electronic Excitations on Chemical Reaction Dynamics at Metal, Semiconductor and Nanoparticle Surfaces

Energy Technology Data Exchange (ETDEWEB)

Tully, John C. [Yale Univ., New Haven, CT (United States)

2017-06-10

Chemical reactions are often facilitated and steered when carried out on solid surfaces, essential for applications such as heterogeneous catalysis, solar energy conversion, corrosion, materials processing, and many others. A critical factor that can determine the rates and pathways of chemical reactions at surfaces is the efficiency and specificity of energy transfer; how fast does energy move around and where does it go? For reactions on insulator surfaces energy transfer generally moves in and out of vibrations of the adsorbed molecule and the underlying substrate. By contrast, on metal surfaces, metallic nanoparticles and semiconductors, another pathway for energy flow opens up, excitation and de-excitation of electrons. This so-called “nonadiabatic” mechanism often dominates the transfer of energy and can directly impact the course of a chemical reaction. Conventional computational methods such as molecular dynamics simulation do not account for this nonadiabatic behavior. The current DOE-BES funded project has focused on developing the underlying theoretical foundation and the computational methodology for the prediction of nonadiabatic chemical reaction dynamics at surfaces. The research has successfully opened up new methodology and new applications for molecular simulation. In particular, over the last three years, the “Electronic Friction” theory, pioneered by the PI, has now been developed into a stable and accurate computational method that is sufficiently practical to allow first principles “on-the-fly” simulation of chemical reaction dynamics at metal surfaces.

Metapoetry in With my dog eyes [Com os meus olhos de cão], by Hilda Hilst: transcendence as a poetic-philosophical experience

Directory of Open Access Journals (Sweden)

Gabriel Victor Rocha Pinezi

2016-12-01

Full Text Available This paper presents an interpretation of the theme of transcendence in With my dog eyes, by Hilda Hilst, considering it as an example of the poetic disposition of her work. Such reading is based on Giorgio Agamben’s understanding of transcendence as an experimentum linguae, i.e., a poetic experience with language. We assume here that the character Amós Kéres, poet and mathematician, symbolizes the figure of the romantic writer in search of the originality of his writing. By narrating Amós’ experience of a profound existential tedium – in dialogue with Goethe’s Faust – Hilda Hilst presents the creative process (poiesis as an experience formally identical to a philosopher’s experience when confronting nothingness.

READING IN THE DARK: THE TRANSCENDENCE OF POLITICAL REALITY THROUGH ART

Directory of Open Access Journals (Sweden)

Aída Díaz Bild

2002-12-01

Full Text Available In the last three decades scholars coming from the most different fields have defended the positive, regenerating and creative qualities of the comic mode. Laughter is an agent of transcendence, a vehicle for coping with the hardships of life, a valuable talisman which allows us to survive in a world hedged with the threat of every horror and every ignominy. Reading zn the Dark, by Seamus Deane, is a very clear example of a novel in which humour helps to mitigate the harshness of the difficult and painful situations that are described, so that at the end of the book the spirit of life triumphs over death and sadness. By exploiting the narrator's naivety Deane plays down false sentimentalism and melodrama and prevents the reader from falling into despair.

Resonance Ionization Mass Spectrometry (RIMS): applications in spectroscopy and chemical dynamics

International Nuclear Information System (INIS)

Naik, P.D.; Kumar, Awadhesh; Upadhyaya, Hari; Bajaj, P.N.

2009-01-01

Resonance ionization is a photophysical process wherein electromagnetic radiation is used to ionize atoms, molecules, transient species, etc., by exciting them through their quantum states. The number of photons required to ionize depends on the species being investigated and energy of the photon. Once a charged particle is produced, it is easy to detect it with high efficiency. With the advent of narrow band high power pulsed and cw tunable dye lasers, it has blossomed into a powerful spectroscopic and analytical technique, commonly known as resonance ionization spectroscopy (RIS)/resonance enhanced multiphoton ionization (REMPI). The alliance of resonance ionization with mass spectrometry has grown into a still more powerful technique, known as resonance ionization mass spectrometry (RIMS), which has made significant contributions in a variety of frontier areas of research and development, such as spectroscopy, chemical dynamics, analytical chemistry, cluster science, surface science, radiochemistry, nuclear physics, biology, environmental science, material science, etc. In this article, we shall describe the application of resonance ionization mass spectrometry to spectroscopy of uranium and chemical dynamics of polyatomic molecules

The development and application of dynamic operational risk assessment in oil/gas and chemical process industry

International Nuclear Information System (INIS)

Yang Xiaole; Mannan, M. Sam

2010-01-01

A methodology of dynamic operational risk assessment (DORA) is proposed for operational risk analysis in oil/gas and chemical industries. The methodology is introduced comprehensively starting from the conceptual framework design to mathematical modeling and to decision making based on cost-benefit analysis. The probabilistic modeling part of DORA integrates stochastic modeling and process dynamics modeling to evaluate operational risk. The stochastic system-state trajectory is modeled according to the abnormal behavior or failure of each component. For each of the possible system-state trajectories, a process dynamics evaluation is carried out to check whether process variables, e.g., level, flow rate, temperature, pressure, or chemical concentration, remain in their desirable regions. Component testing/inspection intervals and repair times are critical parameters to define the system-state configuration, and play an important role for evaluating the probability of operational failure. This methodology not only provides a framework to evaluate the dynamic operational risk in oil/gas and chemical industries, but also guides the process design and further optimization. To illustrate the probabilistic study, we present a case-study of a level control in an oil/gas separator at an offshore plant.

Chemical and biological activity in open flows: A dynamical system approach

International Nuclear Information System (INIS)

Tel, Tamas; Moura, Alessandro de; Grebogi, Celso; Karolyi, Gyoergy

2005-01-01

Chemical and biological processes often take place in fluid flows. Many of them, like environmental or microfluidical ones, generate filamentary patterns which have a fractal structure, due to the presence of chaos in the underlying advection dynamics. In such cases, hydrodynamical stirring strongly couples to the reactivity of the advected species: the outcome of the reaction is then typically different from that of the same reaction taking place in a well-mixed environment. Here we review recent progress in this field, which became possible due to the application of methods taken from dynamical system theory. We place special emphasis on the derivation of effective rate equations which contain singular terms expressing the fact that the reaction takes place on a moving fractal catalyst, on the unstable foliation of the reaction free advection dynamics

Material Cycles and Chemicals: Dynamic Material Flow Analysis of Contaminants in Paper Recycling

DEFF Research Database (Denmark)

Pivnenko, Kostyantyn; Laner, David; Astrup, Thomas Fruergaard

2016-01-01

material source-segregation and collection was the least effective strategy for reducing chemical contamination, if the overall recycling rates should be maintained at the current level (approximately 70% for Europe). The study provides a consistent approach for evaluating contaminant levels in material......This study provides a systematic approach for assessment of contaminants in materials for recycling. Paper recycling is used as an illustrative example. Three selected chemicals, bisphenol A (BPA), diethylhexyl phthalate (DEHP) and mineral oil hydrocarbons (MOHs), are evaluated within the paper...... cycle. The approach combines static material flow analysis (MFA) with dynamic material and substance flow modeling. The results indicate that phasing out of chemicals is the most effective measure for reducing chemical contamination. However, this scenario was also associated with a considerable lag...

Transcending Organizational Boundaries:Exploring intra- and inter-organizational processes of business model innovation in a port authority

OpenAIRE

Kringelum, Louise Tina Brøns

2017-01-01

This thesis explores how processes of business model innovation can unfoldin a port authority by transcending organizational boundaries throughinter-organizational collaboration. The findings contribute to two fields ofacademic inquiry: the study of business model innovation and the study ofhow the roles of port authorities evolve. This contribution is made by combiningthe two fields, where the study of business model innovation is usedas an analytical concept for understanding the evolution ...

Group Dynamic Assessment (G-DA: The Case for the Development of Control over the Past Tense

Directory of Open Access Journals (Sweden)

Ehsan Mehri

2015-09-01

Full Text Available The introduction of dynamic assessment within sociocultural theory opened a new door toward looking at the relationship between the teaching and assessment. The dialectic relationship between the two processes provides previously unfound information regarding the assessment and the development of the learners. However, the implementation of the interactionist dynamic assessment has carried some difficulties in class in general and the groups in particular. The current study tries to address the effect of group dynamic assessment on the development of the control over the past tense; therefore, it is two-folded in the aim. Not only does it work as a practical sample of group dynamic assessment in class, but also it seeks to analyze its effect on the development of control over the past tense. To this end, three learners at the levels of elementary, low-intermediate, and intermediate general proficiency were asked to read a novel and retell the story. The dynamic intervention provided by the teacher during the story retelling was later evaluated in the transcendence tasks of writing. The Friedman test indicated that the three learners had significant development in their control over the past tense in their writing. Moreover, the qualitative analysis of the interactions suggests that the learners changed their role from the mere receivers of the teacher's mediator into the active providers of mediation to other group members. Also, they developed their understanding of the concept of the past tense through implementing it in transcendence tasks of writing.

Dynamics of chemical reactions of multiply-charged cations: Information from beam scattering experiments

Czech Academy of Sciences Publication Activity Database

Herman, Zdeněk

2015-01-01

Roč. 378, FEB 2015 (2015), s. 113-126 ISSN 1387-3806 Institutional support: RVO:61388955 Keywords : Multiply-charged ions * Dynamics of chemical reactions * Beam scattering Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.183, year: 2015

Quantum dynamics of fast chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Light, J.C. [Univ. of Chicago, IL (United States)

1993-12-01

The aims of this research are to explore, develop, and apply theoretical methods for the evaluation of the dynamics of gas phase collision processes, primarily chemical reactions. The primary theoretical tools developed for this work have been quantum scattering theory, both in time dependent and time independent forms. Over the past several years, the authors have developed and applied methods for the direct quantum evaluation of thermal rate constants, applying these to the evaluation of the hydrogen isotopic exchange reactions, applied wave packet propagation techniques to the dissociation of Rydberg H{sub 3}, incorporated optical potentials into the evaluation of thermal rate constants, evaluated the use of optical potentials for state-to-state reaction probability evaluations, and, most recently, have developed quantum approaches for electronically non-adiabatic reactions which may be applied to simplify calculations of reactive, but electronically adiabatic systems. Evaluation of the thermal rate constants and the dissociation of H{sub 3} were reported last year, and have now been published.

Hope in palliative care: from narcissism to self-transcendence in amyotrophic lateral sclerosis.

Science.gov (United States)

Fanos, Joanna H; Gelinas, Deborah F; Foster, Reed S; Postone, Norman; Miller, Robert G

2008-04-01

The concept of hope in palliative care is an important and neglected area of research. Amyotrophic lateral sclerosis (ALS), a progressive degenerative motor neuron disease, offers an excellent opportunity to study this construct as the illness is virtually always fatal. Our research explored the meaning of hope in individuals with ALS. Sixteen patients (13 males and 3 females; mean age, 54) were interviewed during routine clinic visits to the Forbes Norris MDA/ALS Research Center at California Pacific Medical Center, San Francisco. The Forced Vital Capacity (FVC) Scale and the ALS Functional Rating Scale-Revised (ALSFRS-R) and a Hope Scale were administered. Themes of hope were identified and categorized. Hope categories included: (1) hope for a cure, (2) social support, (3) search for information, (4) spiritual beliefs, (5) limiting the impact, (6) adapting to changing capacities, (7) living in the moment, and (8) self-transcendence. The relationship between hope and the FVC value and individual as well as overall ALSFRS-R ratings were examined, and none were significant. Individuals varied in their capacity to cope with their illness unrelated to their physical ability. Themes ranged from a primary focus on the self to one of heightened concern for others, on continuum from narcissism to altruism. Respondents cited using a number of categories of hope (mean=5). Patients draw upon a variety of mechanisms to sustain hope when facing chronic disease, including hope for a cure, support from others, seeking information, spiritual beliefs, limiting the impact, adapting to changing capacities, living in the moment, and transcending the self. The palliative care team can play an important role by promoting discussions regarding hopefulness and its many forms in individuals with ALS.

Spatiotemporal chaos in the dynamics of buoyantly and diffusively unstable chemical fronts

Science.gov (United States)

Baroni, M. P. M. A.; Guéron, E.; De Wit, A.

2012-03-01

Nonlinear dynamics resulting from the interplay between diffusive and buoyancy-driven Rayleigh-Taylor (RT) instabilities of autocatalytic traveling fronts are analyzed numerically for various values of the relevant parameters. These are the Rayleigh numbers of the reactant A and autocatalytic product B solutions as well as the ratio D =DB/DA between the diffusion coefficients of the two key chemical species. The interplay between the coarsening dynamics characteristic of the RT instability and the constant short wavelength modulation of the diffusive instability can lead in some regimes to complex dynamics dominated by irregular succession of birth and death of fingers. By using spectral entropy measurements, we characterize the transition between order and spatial disorder in this system. The analysis of the power spectrum and autocorrelation function, moreover, identifies similarities between the various spatial patterns. The contribution of the diffusive instability to the complex dynamics is discussed.

Resilience, sense of coherence, purpose in life and self-transcendence in relation to perceived physical and mental health among the oldest old.

Science.gov (United States)

Nygren, B; Aléx, L; Jonsén, E; Gustafson, Y; Norberg, A; Lundman, B

2005-07-01

Different concepts have been presented which denote driving forces and strengths that contribute to a person's ability to meet and handle adversities, and keep or regain health. The aim of this study, which is a part of The Umeå 85+ study, was to describe resilience, sense of coherence, purpose in life and self-transcendence in relation to perceived physical and mental health in a sample of the oldest old. The study sample consisted of 125 participants 85 years of age or older, who ranked themselves on the Resilience Scale, Sense of Coherence Scale, Purpose in Life Scale and Self-Transcendence Scale and answered the SF-36 Health Survey questionnaire. The findings showed significant correlations between scores on the Resilience Scale, the Sense of Coherence Scale, the Purpose in Life Test, and the Self-Transcendence Scale. Significant correlations were also found between these scales and the SF-36 Mental Health Summary among women but not among men. There was no significant correlation between perceived physical and mental health. The mean values of the different scales showed that the oldest old have the same or higher scores than younger age groups. Regression analyses also revealed sex differences regarding mental health. The conclusions are that, the correlation between scores on the different scales suggests that the scales measure some dimension of inner strength and that the oldest old have this strength at least in the same extent as younger adults. Another conclusion is that the dimensions that constitute mental health differ between women and men.

Direct single-molecule dynamic detection of chemical reactions.

Science.gov (United States)

Guan, Jianxin; Jia, Chuancheng; Li, Yanwei; Liu, Zitong; Wang, Jinying; Yang, Zhongyue; Gu, Chunhui; Su, Dingkai; Houk, Kendall N; Zhang, Deqing; Guo, Xuefeng

2018-02-01

Single-molecule detection can reveal time trajectories and reaction pathways of individual intermediates/transition states in chemical reactions and biological processes, which is of fundamental importance to elucidate their intrinsic mechanisms. We present a reliable, label-free single-molecule approach that allows us to directly explore the dynamic process of basic chemical reactions at the single-event level by using stable graphene-molecule single-molecule junctions. These junctions are constructed by covalently connecting a single molecule with a 9-fluorenone center to nanogapped graphene electrodes. For the first time, real-time single-molecule electrical measurements unambiguously show reproducible large-amplitude two-level fluctuations that are highly dependent on solvent environments in a nucleophilic addition reaction of hydroxylamine to a carbonyl group. Both theoretical simulations and ensemble experiments prove that this observation originates from the reversible transition between the reactant and a new intermediate state within a time scale of a few microseconds. These investigations open up a new route that is able to be immediately applied to probe fast single-molecule physics or biophysics with high time resolution, making an important contribution to broad fields beyond reaction chemistry.

Living with illness and self-transcendence: the lived experience of patients with spinal muscular atrophy.

Science.gov (United States)

Ho, Hsin-Mei; Tseng, Ying-Hua; Hsin, Yu-Mei; Chou, Fan-Hao; Lin, Wei-Ting

2016-11-01

The aim of this study was to explore the lived experiences of patients afflicted with spinal muscular atrophy. Existing research studies on spinal muscular atrophy address the physical and psychological effects and complications of the disease; they also provide suggestions for how to improve the current management of this disease. However, information is limited on the disease process and the lived experience of spinal muscular atrophy patients. A phenomenological approach was conducted. Through 18 in-depth interviews recorded by a pen voice recorder, this study collected data obtained from a purposive sample of nine patients from the, 'Taiwan spinal muscular atrophy Families,' between November 2010-August 2011. The audio recordings were transcribed verbatim and data were analysed using Colaizzi's steps. Four themes and eight subthemes were identified: a loss of control (loss of muscular strength and independence), breaking limitations (assistive device use and mobility design), transcending limitations (independence/autonomy and social development) and living with hope (cherishing life and self-control). The results showed that the lived experiences of the spinal muscular atrophy patients involved living with illness, transcending the self and pursuing the meaning of life. Facing a life-threatening illness, these patients made self-adjustments in their lifestyles and exerted themselves to positively cope with hardships and maintain dignity and self-control. These findings could serve as evidence-based practice resources for healthcare professionals in helping individuals and their family members gain an in-depth understanding of spinal muscular atrophy's progression and life course and assist individuals in improving self-integrity to with hope. © 2016 John Wiley & Sons Ltd.

Oral dosing of chemical indicators for in vivo monitoring of Ca2+ dynamics in insect muscle.

Directory of Open Access Journals (Sweden)

Ferdinandus

Full Text Available This paper proposes a remarkably facile staining protocol to visually investigate dynamic physiological events in insect tissues. We attempted to monitor Ca2+ dynamics during contraction of electrically stimulated living muscle. Advances in circuit miniaturization and insect neuromuscular physiology have enabled the hybridization of living insects and man-made electronic components, such as microcomputers, the result of which has been often referred as a Living Machine, Biohybrid, or Cyborg Insect. In order for Cyborg Insects to be of practical use, electrical stimulation parameters need to be optimized to induce desired muscle response (motor action and minimize the damage in the muscle due to the electrical stimuli. Staining tissues and organs as well as measuring the dynamics of chemicals of interest in muscle should be conducted to quantitatively and systematically evaluate the effect of various stimulation parameters on the muscle response. However, existing staining processes require invasive surgery and/or arduous procedures using genetically encoded sensors. In this study, we developed a non-invasive and remarkably facile method for staining, in which chemical indicators can be orally administered (oral dosing. A chemical Ca2+ indicator was orally introduced into an insect of interest via food containing the chemical indicator and the indicator diffused from the insect digestion system to the target muscle tissue. We found that there was a positive relationship between the fluorescence intensity of the indicator and the frequency of electrical stimulation which indicates the orally dosed indicator successfully monitored Ca2+ dynamics in the muscle tissue. This oral dosing method has a potential to globally stain tissues including neurons, and investigating various physiological events in insects.

Oral dosing of chemical indicators for in vivo monitoring of Ca2+ dynamics in insect muscle.

Science.gov (United States)

Ferdinandus; Arai, Satoshi; Ishiwata, Shin'ichi; Suzuki, Madoka; Sato, Hirotaka

2015-01-01

This paper proposes a remarkably facile staining protocol to visually investigate dynamic physiological events in insect tissues. We attempted to monitor Ca2+ dynamics during contraction of electrically stimulated living muscle. Advances in circuit miniaturization and insect neuromuscular physiology have enabled the hybridization of living insects and man-made electronic components, such as microcomputers, the result of which has been often referred as a Living Machine, Biohybrid, or Cyborg Insect. In order for Cyborg Insects to be of practical use, electrical stimulation parameters need to be optimized to induce desired muscle response (motor action) and minimize the damage in the muscle due to the electrical stimuli. Staining tissues and organs as well as measuring the dynamics of chemicals of interest in muscle should be conducted to quantitatively and systematically evaluate the effect of various stimulation parameters on the muscle response. However, existing staining processes require invasive surgery and/or arduous procedures using genetically encoded sensors. In this study, we developed a non-invasive and remarkably facile method for staining, in which chemical indicators can be orally administered (oral dosing). A chemical Ca2+ indicator was orally introduced into an insect of interest via food containing the chemical indicator and the indicator diffused from the insect digestion system to the target muscle tissue. We found that there was a positive relationship between the fluorescence intensity of the indicator and the frequency of electrical stimulation which indicates the orally dosed indicator successfully monitored Ca2+ dynamics in the muscle tissue. This oral dosing method has a potential to globally stain tissues including neurons, and investigating various physiological events in insects.

Chemical elements dynamic in the fermentation process of ethanol producing

International Nuclear Information System (INIS)

Nepomuceno, N.; Nadai Fernandes, E.A. de; Bacchi, M.A.

1994-01-01

This paper provides useful information about the dynamics of chemical elements analysed by instrumental neutron activation analysis (INAA) and, found in the various segments of the fermentation process of producing ethanol from sugar cane. For this, a mass balance of Ce, Co, Cs, Eu, Fe, Hf, La, Sc, Sm, and Th, terrigenous elements, as well as Br, K, Rb, and Zn, sugar cane plant elements, has been demonstrated for the fermentation vats in industrial conditions of ethanol production. (author). 10 refs, 4 figs, 1 tab

A phenomenological approach to modeling chemical dynamics in nonlinear and two-dimensional spectroscopy.

Science.gov (United States)

Ramasesha, Krupa; De Marco, Luigi; Horning, Andrew D; Mandal, Aritra; Tokmakoff, Andrei

2012-04-07

We present an approach for calculating nonlinear spectroscopic observables, which overcomes the approximations inherent to current phenomenological models without requiring the computational cost of performing molecular dynamics simulations. The trajectory mapping method uses the semi-classical approximation to linear and nonlinear response functions, and calculates spectra from trajectories of the system's transition frequencies and transition dipole moments. It rests on identifying dynamical variables important to the problem, treating the dynamics of these variables stochastically, and then generating correlated trajectories of spectroscopic quantities by mapping from the dynamical variables. This approach allows one to describe non-Gaussian dynamics, correlated dynamics between variables of the system, and nonlinear relationships between spectroscopic variables of the system and the bath such as non-Condon effects. We illustrate the approach by applying it to three examples that are often not adequately treated by existing analytical models--the non-Condon effect in the nonlinear infrared spectra of water, non-Gaussian dynamics inherent to strongly hydrogen bonded systems, and chemical exchange processes in barrier crossing reactions. The methods described are generally applicable to nonlinear spectroscopy throughout the optical, infrared and terahertz regions.

Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces

International Nuclear Information System (INIS)

Wang Xiaojing; Wang Wei; Han Peilin; Kubo, Momoji; Miyamoto, Akira

2008-01-01

An accelerated quantum chemical molecular dynamical code 'Colors-Excite' was used to investigate the photolysis of alkyl nitrites series, RONO (R=CH 3 and C(CH 3 ) 3 ) on copper surfaces. Our calculations showed that the photo-dissociated processes are associated with the alkyl substituents of RONO when adsorbed on copper surfaces. For R=CH 3 , a two-step photolysis reaction occurred, yielding diverse intermediate products including RO radical, NO, and HNO, consistent with those reported in gas phase. While for R=C(CH 3 ) 3 , only one-step photolysis reaction occurred and gave intermediate products of RO radical and NO. Consequently, pure RO species were achieved to adsorb on metal surfaces by removing the NO species in photolysis reaction. The detailed photo-dissociated behaviors of RONO on copper surfaces with different alkyl substituents which are uncovered by the present simulation can be extended to explain the diverse dissociative mechanism experimentally observed. The quantum chemical molecular dynamical code 'Colors-Excite' is proved to be highly applicable to the photo-dissociations on metal surfaces

Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies

International Nuclear Information System (INIS)

Bankura, Arindam; Chandra, Amalendu

2012-01-01

Highlights: ► A theoretical study of hydroxide ion-water clusters is carried for varying cluster size and temperature. ► The structures of OH − (H 2 O) n are found out through quantum chemical calculations for n = 4, 8, 16 and 20. ► The finite temperature behavior of the clusters is studied through ab initio dynamical simulations. ► The spectral features of OH modes (deuterated) and their dependence on hydrogen bonding states of water are discussed. ► The mechanism and kinetics of proton transfer processes in these anionic clusters are also investigated. - Abstract: We have investigated the hydration structure and dynamics of OH − (H 2 O) n clusters (n = 4, 8, 16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations. Quantum chemical calculations reveal that the solvation structure of the hydroxide ion transforms from three and four-coordinated surface states to five-coordinated interior state with increase in cluster size. Several other isomeric structures with energies not very different from the most stable isomer are also found. Ab initio simulations show that the most probable configurations at higher temperatures need not be the lowest energy isomeric structure. The rates of proton transfer in these clusters are found to be slower than that in bulk water. The vibrational spectral calculations reveal distinct features for free OH (deuterated) stretch modes of water in different hydrogen bonding states. Effects of temperature on the structural and dynamical properties are also investigated for the largest cluster considered here.

An infrared free-electron laser for the Chemical Dynamics Research Laboratory

Energy Technology Data Exchange (ETDEWEB)

Vaughan, D. (comp.)

1992-04-01

This document describes a free-electron laser (FEL) proposed as part of the Chemical Dynamics Research Laboratory (CDRL), a user facility that also incorporates several advanced lasers of conventional design and two beamlines for the ALS. The FEL itself addresses the needs of the chemical sciences community for a high-brightness, tunable source covering a broad region of the infrared spectrum -- from 3 to 50 {mu}m. All of these sources, together with a variety of sophisticated experimental stations, will be housed in a new building to be located adjacent to the ALS. The radiation sources can be synchronized to permit powerful two-color, pump-probe experiments that will further our fundamental understanding of chemical dynamics at the molecular level, especially those aspects relevant to practical issues in combustion chemistry. The technical approach adopted in this design makes use of superconducting radiofrequency (SCRF) accelerating structures. The primary motivation for adopting this approach was to meet the user requirement for wavelength stability equal to one part in 10{sup 4}. Previous studies concluded that a wavelength stability of only one part in 10{sup 3} could be achieved with currently available room-temperature technology. In addition, the superconducting design operates in a continuous-wave (cw) mode and hence offers considerably higher average optical output power. It also allows for various pulse-gating configurations that will permit simultaneous multiuser operations. A summary of the comparative performance attainable with room-temperature and superconducting designs is given. The FEL described in this report provides a continuous train of 30-ps micropulses, with 100{mu}J of optical energy per micropulse, at a repetition rate of 6.1 MHz. The device can also deliver pulses at a cw repetition rate of 12.2 MHz, with a peak power of 50 {mu}J per micropulse. 70 ref.

Sex differences in color preferences transcend extreme differences in culture and ecology.

Science.gov (United States)

Sorokowski, Piotr; Sorokowska, Agnieszka; Witzel, Christoph

2014-10-01

At first glance, color preferences might seem to be the most subjective and context-dependent aspects of color cognition. Yet they are not. The present study compares color preferences of women and men from an industrialized and a remote, nonindustrialized culture. In particular, we investigated preferences in observers from Poland and from the Yali in Papua, respectively. Not surprisingly, we found that color preferences clearly differed between the two communities and also between sexes. However, despite the pronounced cultural differences, the way in which men and women differed from each other was almost the same in both cultures. At the same time, this sexual contrast was not specific to biological components of color vision. Our results reveal a pattern of sexual dimorphism that transcends extreme differences in culture and ecology. They point toward strong cross-cultural constraints beyond the biological predispositions of nature and the cultural particularities of nurture.

Three-Dimensional Optical Trapping for Cell Isolation Using Tapered Fiber Probe by Dynamic Chemical Etching

International Nuclear Information System (INIS)

Taguchi, K; Okada, J; Nomura, Y; Tamura, K

2012-01-01

In this paper, chemically etched fiber probe was proposed for laser trapping and manipulation of cells. We fabricated tapered fiber probe by dynamic chemical etching technique. Three-Dimensional optical trap of a yeast cell dispersed in water solution could be formed by the fiber tip with 17deg tip. Optical forces were sufficient to move the yeast cell for trapping and manipulation. From these experimental results, it was found that our proposed tapered fiber tip was a promising tool for cell isolation.

Nuclear magnetic resonance in pulse radiolysis. Chemically induced dynamic nuclear polarization

International Nuclear Information System (INIS)

Trifunac, A.D.; Johnson, K.W.; Lowers, R.H.

1976-01-01

Nuclear magnetic resonance and chemically induced dynamic nuclear polarization (CIDNP) were applied to the study of pulse radiolysis. Samples were irradiated with a 3-MeV electron beam from the Argonne Van de Graaff accelerator in an EPR magnet (approximately 4000 G) which had axial holes for beam access. A fast flow system transferred the irradiated solution to the rotating 5-mm NMR sample tube. The NMR spectra of mixtures of sodium acetate and methanol were presented to demonstrate the features of the CIDNP in pulse radiolysis

On Painleve VI transcendents related to the Dirac operator on the hyperbolic disk

International Nuclear Information System (INIS)

Lisovyy, O.

2008-01-01

Dirac Hamiltonian on the Poincare disk in the presence of an Aharonov-Bohm flux and a uniform magnetic field admits a one-parameter family of self-adjoint extensions. We determine the spectrum and calculate the resolvent for each element of this family. Explicit expressions for Green's functions are then used to find Fredholm determinant representations for the tau function of the Dirac operator with two branch points on the Poincare disk. Isomonodromic deformation theory for the Dirac equation relates this tau function to a one-parameter class of solutions of the Painleve VI equation with γ=0. We analyze long-distance behavior of the tau function, as well as the asymptotics of the corresponding Painleve VI transcendents as s→1. Considering the limit of flat space, we also obtain a class of solutions of the Painleve V equation with β=0

Dynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionality

KAUST Repository

Do, Khanh

2015-10-22

In the quest to improve the performance of organic bulk-heterojunction solar cells, many recent efforts have focused on developing molecular and polymer alternatives to commonly used fullerene acceptors. Here, molecular dynamics simulations are used to investigate polymer-molecule blends comprised of the polymer donor poly(3-hexylthiophene) (P3HT) with a series of acceptors based on trialkylsilylethynyl-substituted pentacene. A matrix of nine pentacene derivatives, consisting of systematic chemical variation both in the nature of the alkyl groups and electron-withdrawing moieties appended to the acene, is used to draw connections between the chemical structure of the acene acceptor and the nanoscale properties of the polymer-molecule blend. These connections include polymer and molecular diffusivity, donor-acceptor packing and interfacial (contact) area, and miscibility. The results point to the very significant role that seemingly modest changes in chemical structure play during the formation of polymer-molecule blend morphologies.

Dynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionality

KAUST Repository

Do, Khanh; Risko, Chad; Anthony, John E; Amassian, Aram; Bredas, Jean-Luc

2015-01-01

In the quest to improve the performance of organic bulk-heterojunction solar cells, many recent efforts have focused on developing molecular and polymer alternatives to commonly used fullerene acceptors. Here, molecular dynamics simulations are used to investigate polymer-molecule blends comprised of the polymer donor poly(3-hexylthiophene) (P3HT) with a series of acceptors based on trialkylsilylethynyl-substituted pentacene. A matrix of nine pentacene derivatives, consisting of systematic chemical variation both in the nature of the alkyl groups and electron-withdrawing moieties appended to the acene, is used to draw connections between the chemical structure of the acene acceptor and the nanoscale properties of the polymer-molecule blend. These connections include polymer and molecular diffusivity, donor-acceptor packing and interfacial (contact) area, and miscibility. The results point to the very significant role that seemingly modest changes in chemical structure play during the formation of polymer-molecule blend morphologies.

Detailed balance method for chemical potential determination in Monte Carlo and molecular dynamics simulations

International Nuclear Information System (INIS)

Fay, P.J.; Ray, J.R.; Wolf, R.J.

1994-01-01

We present a new, nondestructive, method for determining chemical potentials in Monte Carlo and molecular dynamics simulations. The method estimates a value for the chemical potential such that one has a balance between fictitious successful creation and destruction trials in which the Monte Carlo method is used to determine success or failure of the creation/destruction attempts; we thus call the method a detailed balance method. The method allows one to obtain estimates of the chemical potential for a given species in any closed ensemble simulation; the closed ensemble is paired with a ''natural'' open ensemble for the purpose of obtaining creation and destruction probabilities. We present results for the Lennard-Jones system and also for an embedded atom model of liquid palladium, and compare to previous results in the literature for these two systems. We are able to obtain an accurate estimate of the chemical potential for the Lennard-Jones system at higher densities than reported in the literature

Coupling population dynamics with earth system models: the POPEM model.

Science.gov (United States)

Navarro, Andrés; Moreno, Raúl; Jiménez-Alcázar, Alfonso; Tapiador, Francisco J

2017-09-16

Precise modeling of CO 2 emissions is important for environmental research. This paper presents a new model of human population dynamics that can be embedded into ESMs (Earth System Models) to improve climate modeling. Through a system dynamics approach, we develop a cohort-component model that successfully simulates historical population dynamics with fine spatial resolution (about 1°×1°). The population projections are used to improve the estimates of CO 2 emissions, thus transcending the bulk approach of existing models and allowing more realistic non-linear effects to feature in the simulations. The module, dubbed POPEM (from Population Parameterization for Earth Models), is compared with current emission inventories and validated against UN aggregated data. Finally, it is shown that the module can be used to advance toward fully coupling the social and natural components of the Earth system, an emerging research path for environmental science and pollution research.

Modeling dynamics of biological and chemical components of aquatic ecosystems

International Nuclear Information System (INIS)

Lassiter, R.R.

1975-05-01

To provide capability to model aquatic ecosystems or their subsystems as needed for particular research goals, a modeling strategy was developed. Submodels of several processes common to aquatic ecosystems were developed or adapted from previously existing ones. Included are submodels for photosynthesis as a function of light and depth, biological growth rates as a function of temperature, dynamic chemical equilibrium, feeding and growth, and various types of losses to biological populations. These submodels may be used as modules in the construction of models of subsystems or ecosystems. A preliminary model for the nitrogen cycle subsystem was developed using the modeling strategy and applicable submodels. (U.S.)

Radiation-Induced Chemical Dynamics in Ar Clusters Exposed to Strong X-Ray Pulses

Science.gov (United States)

Kumagai, Yoshiaki; Jurek, Zoltan; Xu, Weiqing; Fukuzawa, Hironobu; Motomura, Koji; Iablonskyi, Denys; Nagaya, Kiyonobu; Wada, Shin-ichi; Mondal, Subhendu; Tachibana, Tetsuya; Ito, Yuta; Sakai, Tsukasa; Matsunami, Kenji; Nishiyama, Toshiyuki; Umemoto, Takayuki; Nicolas, Christophe; Miron, Catalin; Togashi, Tadashi; Ogawa, Kanade; Owada, Shigeki; Tono, Kensuke; Yabashi, Makina; Son, Sang-Kil; Ziaja, Beata; Santra, Robin; Ueda, Kiyoshi

2018-06-01

We show that electron and ion spectroscopy reveals the details of the oligomer formation in Ar clusters exposed to an x-ray free electron laser (XFEL) pulse, i.e., chemical dynamics triggered by x rays. With guidance from a dedicated molecular dynamics simulation tool, we find that van der Waals bonding, the oligomer formation mechanism, and charge transfer among the cluster constituents significantly affect ionization dynamics induced by an XFEL pulse of moderate fluence. Our results clearly demonstrate that XFEL pulses can be used not only to "damage and destroy" molecular assemblies but also to modify and transform their molecular structure. The accuracy of the predictions obtained makes it possible to apply the cluster spectroscopy, in connection with the respective simulations, for estimation of the XFEL pulse fluence in the fluence regime below single-atom multiple-photon absorption, which is hardly accessible with other diagnostic tools.

Dynamic neurotransmitter interactions measured with PET

International Nuclear Information System (INIS)

Schiffer, W.K.; Dewey, S.L.

2001-01-01

Positron emission tomography (PET) has become a valuable interdisciplinary tool for understanding physiological, biochemical and pharmacological functions at a molecular level in living humans, whether in a healthy or diseased state. The utility of tracing chemical activity through the body transcends the fields of cardiology, oncology, neurology and psychiatry. In this, PET techniques span radiochemistry and radiopharmaceutical development to instrumentation, image analysis, anatomy and modeling. PET has made substantial contributions in each of these fields by providing a,venue for mapping dynamic functions of healthy and unhealthy human anatomy. As diverse as the disciplines it bridges, PET has provided insight into an equally significant variety of psychiatric disorders. Using the unique quantitative ability of PET, researchers are now better able to non-invasively characterize normally occurring neurotransmitter interactions in the brain. With the knowledge that these interactions provide the fundamental basis for brain response, many investigators have recently focused their efforts on an examination of the communication between these chemicals in both healthy volunteers and individuals suffering from diseases classically defined as neurotransmitter specific in nature. In addition, PET can measure the biochemical dynamics of acute and sustained drug abuse. Thus, PET studies of neurotransmitter interactions enable investigators to describe a multitude of specific functional interactions in the human brain. This information can then be applied to understanding side effects that occur in response to acute and chronic drug therapy, and to designing new drugs that target multiple systems as opposed to single receptor types. Knowledge derived from PET studies can be applied to drug discovery, research and development (for review, see (Fowler et al., 1999) and (Burns et al., 1999)). Here, we will cover the most substantial contributions of PET to understanding

Dynamic neurotransmitter interactions measured with PET

Energy Technology Data Exchange (ETDEWEB)

Schiffer, W.K.; Dewey, S.L.

2001-04-02

Positron emission tomography (PET) has become a valuable interdisciplinary tool for understanding physiological, biochemical and pharmacological functions at a molecular level in living humans, whether in a healthy or diseased state. The utility of tracing chemical activity through the body transcends the fields of cardiology, oncology, neurology and psychiatry. In this, PET techniques span radiochemistry and radiopharmaceutical development to instrumentation, image analysis, anatomy and modeling. PET has made substantial contributions in each of these fields by providing a,venue for mapping dynamic functions of healthy and unhealthy human anatomy. As diverse as the disciplines it bridges, PET has provided insight into an equally significant variety of psychiatric disorders. Using the unique quantitative ability of PET, researchers are now better able to non-invasively characterize normally occurring neurotransmitter interactions in the brain. With the knowledge that these interactions provide the fundamental basis for brain response, many investigators have recently focused their efforts on an examination of the communication between these chemicals in both healthy volunteers and individuals suffering from diseases classically defined as neurotransmitter specific in nature. In addition, PET can measure the biochemical dynamics of acute and sustained drug abuse. Thus, PET studies of neurotransmitter interactions enable investigators to describe a multitude of specific functional interactions in the human brain. This information can then be applied to understanding side effects that occur in response to acute and chronic drug therapy, and to designing new drugs that target multiple systems as opposed to single receptor types. Knowledge derived from PET studies can be applied to drug discovery, research and development (for review, see (Fowler et al., 1999) and (Burns et al., 1999)). Here, we will cover the most substantial contributions of PET to understanding

Dynamics of the stochastic low concentration trimolecular oscillatory chemical system with jumps

Science.gov (United States)

Wei, Yongchang; Yang, Qigui

2018-06-01

This paper is devoted to discern long time dynamics through the stochastic low concentration trimolecular oscillatory chemical system with jumps. By Lyapunov technique, this system is proved to have a unique global positive solution, and the asymptotic stability in mean square of such model is further established. Moreover, the existence of random attractor and Lyapunov exponents are obtained for the stochastic homeomorphism flow generated by the corresponding global positive solution. And some numerical simulations are given to illustrate the presented results.

Spiritual assessment of patients with cancer: the moral authority, vocational, aesthetic, social, and transcendent model.

Science.gov (United States)

Skalla, Karen; McCoy, J Patrick

2006-07-01

To explore the nature of spiritual care in patients with cancer and discuss the Moral Authority, Vocational, Aesthetic, Social, and Transcendent (Mor-VAST) Model, a new theoretical model for assessment. Published articles, online references. Discussions regarding spirituality often do not occur for a variety of reasons but may affect physical and spiritual health of an individual. Assessment of spirituality should be an integral part of cancer care. The Mor-VAST model can assist clinicians in discussing spirituality. Nurses should be aware of resources for referral to chaplaincy, but they can be a part of the process of spiritual support. Educational opportunities are available for nurses who wish to address their own spirituality so they can address spirituality comfortably and confidently with their patients.

The dynamic origins of positive health and wellbeing

Science.gov (United States)

Cloninger, C. Robert; Salloum, Ihsan M.; Mezzich, Juan E.

2015-01-01

The causes of wellbeing and illbeing interact with feedback dynamics resulting in the same set of traits giving rise to a variety of health outcomes (multi-finality) and different traits giving rise to the same health outcome (equi-finality). As a result, a full understanding of health and its disorders must be in terms of a complex adaptive system of causes, rather than in terms of categorical diagnoses or sets of symptoms. The three domains of person-centered integrative diagnosis (PID) are considered here as interacting components of a complex adaptive system comprised of health status (functioning/wellness versus disability/disorder), experience of health (self-awareness/fulfillment versus misunderstanding/suffering) and contributors to health (protective versus risk factors). The PID domains thereby allow healthcare and health promotion to be understood in terms of measurable components of a complex adaptive system. Three major concepts of health are examined in detail to identify their dynamic origins: Psychological Maturity, Flourishing and Resilience. In humanistic psychology, psychological maturity (i.e. healthy personality, mental wellbeing) involves the development of high self-directedness, high co-operativeness and high self-transcendence, but self-transcendence is nevertheless devalued in individualistic and materialistic cultures except when people must face adversity and ultimate situations like suffering or the threat of death. Psychological Maturity develops through two complementary processes often labeled as Flourishing and Resilience. Flourishing is the development of one’s potential to live optimally, especially as the result of favorable circumstances, whereas Resilience is positive adaptation to life despite adverse circumstances. As a result of the complex feedback dynamics between the processes of flourishing and resilience, each person is a unique individual who has a variety of paths for achieving positive health and wellbeing open to

Chemical kinetic insights into the ignition dynamics of n-hexane

KAUST Repository

Tingas, Alexandros

2017-10-13

Normal alkanes constitute a significant fraction of transportation fuels, and are the primary drivers of ignition processes in gasoline and diesel fuels. Low temperature ignition of n-alkanes is driven by a complex sequence of oxidation reactions, for which detailed mechanisms are still being developed. The current study explores the dynamics of low-temperature ignition of n-hexane/air mixtures, and identifies chemical pathways that characterize the combustion process. Two chemical kinetic mechanisms were selected as a comparative study in order to better understand the role of specific reaction sequences in ignition dynamics: one mechanism including a new third sequential O2 addition reaction pathways (recently proposed by Wang et al. 2017), while the other without (Zhang et al. 2015). The analysis is conducted by applying tools generated from the computational singular perturbation (CSP) approach to two distinct ignition phenomena: constant volume and compression ignition. In both cases, the role of the third sequential O2 addition reactions proves to be significant, although it is found to be much more pronounced in the constant volume cases compared to the HCCI. In particular, in the constant volume ignition case, reactions present in the third sequential O2 addition reaction pathways (e.g., KDHP  →  products + OH) contribute significantly to the explosivity of the mixture; when accounted for along with reactions P(OOH)2 + O2  →  OOP(OOH)2 and OOP(OOH)2  →  KDHP + OH, they decrease ignition delay time of the mixture by up to 40%. Under HCCI conditions, in the first-stage ignition, the third-O2 addition reactions contribute to the process, although their role decays with time and becomes negligible at the end of the first stage. The second ignition stage is dominated almost exclusively by hydrogen-related chemistry.

Chemical Oscillations

Indian Academy of Sciences (India)

IMTECH),. Chandigarh. Praveen Kumar is pursuing his PhD in chemical dynamics at. Panjab University,. Chandigarh. Keywords. Chemical oscillations, autoca-. talYSis, Lotka-Volterra model, bistability, hysteresis, Briggs-. Rauscher reaction.

The use of dynamic capabilities to boost innovation in a Brazilian Chemical Company

Directory of Open Access Journals (Sweden)

Cristiane Froehlich

Full Text Available Abstract Dynamic capabilities seek to explain how competitive advantages can be built in rapidly changing environments. This study aims to assess how the application of dynamic capabilities can contribute to the expansion of innovation capabilities. Data was collected on ten semi-structured interviews with executives from a chemical company, and analyzed using qualitative content analysis. Results indicate that the application of dynamic capabilities contributes to the development of innovation capabilities through the consolidation of the first dynamic capability (sensing, which fosters innovation. Sensing can be considered an organizational capability, resulting from the integration between organizational strategies and the innovation practices of the organization as a whole. This study brings the following contributions the need to include a new microfoundation in the sensing capability, which in this study is called ‘processes to manage innovation on a strategic level' and the need to adapt another microfoundation related to the sensing capability, called ‘processes oriented toward collaboration with suppliers to complement and stimulate innovations within the company'. It is suggested that these processes should be reassessed in terms of their potential to generate and complement organizational innovation.

Zone of Proximal Development (ZPD) as an Emergent System: A Dynamic Systems Theory Perspective.

Science.gov (United States)

Karimi-Aghdam, Saeed

2017-03-01

This paper sets out to present a novel construal of one of the notions of Vygotskian cultural-historical theory viz., zone of proximal development (ZPD) drawing upon dynamic systems theory. The principal thesis maintains that ZDP is an emergent and dynamic system which is engendered by a dialectical concatenation of psychogenesic and sociogenesic facets of human development over time. It is reasoned that Vygotskian cultural-historical theory of human development, by invoking dialectical logic, has transcended Cartesian substance dualism and in turn has proffered a monistic and process-anchored ontology for emerging becoming of human consciousness. Likewise, it is contended that dynamic systems theory, having assumed fluent flux of reality with a capital R as its ontological axiom, entails a consilience of cognitive and contextual conceptual schemes to describe, explain, and optimize human development. The paper concludes by drawing some interpretive conclusions in regard to ZPD from dynamic systems theory perspective.

Transcending the caesura: reverie, dreaming and counter-dreaming.

Science.gov (United States)

Bergstein, Avner

2013-08-01

The author reflects about our capacity to get in touch with primitive, irrepresentable, seemingly unreachable parts of the Self and with the unrepressed unconscious. It is suggested that when the patient's dreaming comes to a halt, or encounters a caesura, the analyst dreams that which the patient cannot. Getting in touch with such primitive mental states and with the origin of the Self is aspired to, not so much for discovering historical truth or recovering unconscious content, as for generating motion between different parts of the psyche. The movement itself is what expands the mind and facilitates psychic growth. Bion's brave and daring notion of 'caesura', suggesting a link between mature emotions and thinking and intra-uterine life, serves as a model for bridging seemingly unbridgeable states of mind. Bion inspires us to 'dream' creatively, to let our minds roam freely, stressing the analyst's speculative imagination and intuition often bordering on hallucination. However, being on the seam between conscious and unconscious, dreaming subverts the psychic equilibrium and poses a threat of catastrophe as a result of the confusion it affords between the psychotic and the non-psychotic parts of the personality. Hence there is a tendency to try and evade it through a more saturated mode of thinking, often relying on external reality. The analyst's dreaming and intuition, perhaps a remnant of intra-uterine life, is elaborated as means of penetrating and transcending the caesura, thus facilitating patient and analyst to bear unbearable states of mind and the painful awareness of the unknowability of the emotional experience. This is illustrated clinically. Copyright © 2013 Institute of Psychoanalysis.

NATO Advanced Research Workshop on Painlevé Transcendents, their Asymptotics and Physical Applications

CERN Document Server

Winternitz, Pavel; Painlevé Transcendents, their Asymptotics and Physical Applications

1992-01-01

The NATO Advanced Research Workshop "Painleve Transcendents, their Asymp­ totics and Physical Applications", held at the Alpine Inn in Sainte-Adele, near Montreal, September 2 -7, 1990, brought together a group of experts to discuss the topic and produce this volume. There were 41 participants from 14 countries and 27 lectures were presented, all included in this volume. The speakers presented reviews of topics to which they themselves have made important contributions and also re­ sults of new original research. The result is a volume which, though multiauthored, has the character of a monograph on a single topic. This is the theory of nonlinear ordinary differential equations, the solutions of which have no movable singularities, other than poles, and the extension of this theory to partial differential equations. For short we shall call such systems "equations with the Painleve property". The search for such equations was a very topical mathematical problem in the 19th century. Early work concent...

Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code

Science.gov (United States)

Marcolongo, Juan P.; Zeida, Ari; Semelak, Jonathan A.; Foglia, Nicolás O.; Morzan, Uriel N.; Estrin, Dario A.; González Lebrero, Mariano C.; Scherlis, Damián A.

2018-03-01

In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU), that can be coupled with different classical molecular dynamics engines. This code has been thoroughly optimized to perform efficient molecular dynamics simulations at the QM/MM DFT level, allowing for an exhaustive sampling of the configurational space. Selected examples are presented for the description of chemical reactivity in terms of free energy profiles, and also for the computation of optical properties, such as vibrational and electronic spectra in solvent and protein environments.

Thermodiffusion as a means to manipulate liquid film dynamics on chemically patterned surfaces.

Science.gov (United States)

Kalpathy, Sreeram K; Shreyes, Amrita Ravi

2017-06-07

The model problem examined here is the stability of a thin liquid film consisting of two miscible components, resting on a chemically patterned solid substrate and heated from below. In addition to surface tension gradients, the temperature variations also induce gradients in the concentration of the film by virtue of thermodiffusion/Soret effects. We study the stability and dewetting behaviour due to the coupled interplay between thermal gradients, Soret effects, long-range van der Waals forces, and wettability gradient-driven flows. Linear stability analysis is first employed to predict growth rates and the critical Marangoni number for chemically homogeneous surfaces. Then, nonlinear simulations are performed to unravel the interfacial dynamics and possible locations of the film rupture on chemically patterned substrates. Results suggest that appropriate tuning of the Soret parameter and its direction, in conjunction with either heating or cooling, can help manipulate the location and time scales of the film rupture. The Soret effect can either potentially aid or oppose film instability depending on whether the thermal and solutal contributions to flow are cooperative or opposed to each other.

Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction

International Nuclear Information System (INIS)

Lehtivarjo, Juuso; Tuppurainen, Kari; Hassinen, Tommi; Laatikainen, Reino; Peräkylä, Mikael

2012-01-01

While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein 1 H chemical shifts in which molecular motions, the 4th dimension, were modeled using molecular dynamics (MD) simulations. Although the approach clearly improved the prediction, the X-ray structures and single NMR conformers used in the model cannot be considered fully realistic models of protein in solution. In this work, NMR ensembles (NMRE) were used to expand the conformational space of proteins (e.g. side chains, flexible loops, termini), followed by MD simulations for each conformer to map the local fluctuations. Compared with the non-dynamic model, the NMRE+MD model gave 6–17% lower root-mean-square (RMS) errors for different backbone nuclei. The improved prediction indicates that NMR ensembles with MD simulations can be used to obtain a more realistic picture of protein structures in solutions and moreover underlines the importance of short and long time-scale dynamics for the prediction. The RMS errors of the NMRE+MD model were 0.24, 0.43, 0.98, 1.03, 1.16 and 2.39 ppm for 1 Hα, 1 HN, 13 Cα, 13 Cβ, 13 CO and backbone 15 N chemical shifts, respectively. The model is implemented in the prediction program 4DSPOT, available at http://www.uef.fi/4dspothttp://www.uef.fi/4dspot.

Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction

Energy Technology Data Exchange (ETDEWEB)

Lehtivarjo, Juuso, E-mail: juuso.lehtivarjo@uef.fi; Tuppurainen, Kari; Hassinen, Tommi; Laatikainen, Reino [University of Eastern Finland, School of Pharmacy (Finland); Peraekylae, Mikael [University of Eastern Finland, Institute of Biomedicine (Finland)

2012-03-15

While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein {sup 1}H chemical shifts in which molecular motions, the 4th dimension, were modeled using molecular dynamics (MD) simulations. Although the approach clearly improved the prediction, the X-ray structures and single NMR conformers used in the model cannot be considered fully realistic models of protein in solution. In this work, NMR ensembles (NMRE) were used to expand the conformational space of proteins (e.g. side chains, flexible loops, termini), followed by MD simulations for each conformer to map the local fluctuations. Compared with the non-dynamic model, the NMRE+MD model gave 6-17% lower root-mean-square (RMS) errors for different backbone nuclei. The improved prediction indicates that NMR ensembles with MD simulations can be used to obtain a more realistic picture of protein structures in solutions and moreover underlines the importance of short and long time-scale dynamics for the prediction. The RMS errors of the NMRE+MD model were 0.24, 0.43, 0.98, 1.03, 1.16 and 2.39 ppm for {sup 1}H{alpha}, {sup 1}HN, {sup 13}C{alpha}, {sup 13}C{beta}, {sup 13}CO and backbone {sup 15}N chemical shifts, respectively. The model is implemented in the prediction program 4DSPOT, available at http://www.uef.fi/4dspothttp://www.uef.fi/4dspot.

Dynamic absorption coefficients of chemically amplified resists and nonchemically amplified resists at extreme ultraviolet

Science.gov (United States)

Fallica, Roberto; Stowers, Jason K.; Grenville, Andrew; Frommhold, Andreas; Robinson, Alex P. G.; Ekinci, Yasin

2016-07-01

The dynamic absorption coefficients of several chemically amplified resists (CAR) and non-CAR extreme ultraviolet (EUV) photoresists are measured experimentally using a specifically developed setup in transmission mode at the x-ray interference lithography beamline of the Swiss Light Source. The absorption coefficient α and the Dill parameters ABC were measured with unprecedented accuracy. In general, the α of resists match very closely with the theoretical value calculated from elemental densities and absorption coefficients, whereas exceptions are observed. In addition, through the direct measurements of the absorption coefficients and dose-to-clear values, we introduce a new figure of merit called chemical sensitivity to account for all the postabsorption chemical reaction ongoing in the resist, which also predicts a quantitative clearing volume and clearing radius, due to the photon absorption in the resist. These parameters may help provide deeper insight into the underlying mechanisms of the EUV concepts of clearing volume and clearing radius, which are then defined and quantitatively calculated.

Is radiation an appropriate model for chemical mutagenesis and carcinogenesis

International Nuclear Information System (INIS)

Bond, V.P.

1982-01-01

This chapter attempts to show why the quadratic, or ''linear quadratic,'' relationship holds for organ dose-single cell radiation effects, and to explore the extension of this relationship to chemical exposures in general. Demonstrates that although the ''αD + βD 2 relationship'' may be unexpected for normal pharmacologicalmedical dose-response relationships, a linear, no-threshold curve of this kind is expected for all stochastic-type (accidental or risk) situations with health consequences (e.g. all common accidents) including exposure to ''low-level radiation'' (LLR). Discusses the stochastic or risk approach, relevant radiobiology, and the stochastic for chemicals. Assumes that even though actual mutational rates cannot be expected to apply to the relevance of Tradescantia or any other single cell system as a predictor for mutagenesis and carcinogenesis in animals and man, the cardinal principles of genetics largely transcend species and the particular environment in which the cell is located. Concludes that with regard to LLR, the curve shapes and other relationships developed for Tradescantia would be expected to apply in principle to animal and human mutagenesis and carcinogenesis

Chemical kinetics and reaction dynamics

CERN Document Server

Houston, Paul L

2006-01-01

This text teaches the principles underlying modern chemical kinetics in a clear, direct fashion, using several examples to enhance basic understanding. It features solutions to selected problems, with separate sections and appendices that cover more technical applications.Each chapter is self-contained and features an introduction that identifies its basic goals, their significance, and a general plan for their achievement. This text's important aims are to demonstrate that the basic kinetic principles are essential to the solution of modern chemical problems, and to show how the underlying qu

Aldehyde-functionalized chitosan-montmorillonite films as dynamically-assembled, switchable-chemical release bioplastics.

Science.gov (United States)

Chabbi, Jamal; Jennah, Oumayma; Katir, Nadia; Lahcini, Mohamed; Bousmina, Mosto; El Kadib, Abdelkrim

2018-03-01

Temporal release of synergistic and/or complementary chemicals (e.g.: drugs) is recognized as extremely challenging because of their frequently intertwined kinetic delivery and presently, straightforward concepts enabling to circumvent this bottleneck are missing in the open literature. In this framework, we report herein on aldehyde-functionalized, transparent and flexible chitosan-montmorillonite hybrid films that act as a new generation of eco-friendly, controlled-chemical release bioplastics. These dynamically-assembled nanomaterials are designed by a ternary assembly from biowaste derived chitin biopolymer, aromatic aldehydes and layered clay nanoparticles. On the basis of their geometrical and conformational properties, the oxygenated groups on the grafted aromatics interact preferentially with either the base Schiff belonging to the carbohydrate (via intramolecular CNHO-Ar known as "imine clip") or with the hydroxyl groups belonging to the clay surface (via intermolecular Si-OHO-Ar). The exfoliated clay nanoparticles within the carbohydrate polymer enables either accelerating or slowing down of the imine (CN) hydrolysis depending on the interaction of the conjugated aromatics. This provides the driving force for fine tuning host-guest interactions at the molecular level and constitutes an entry toward subtle discrimination of different chemicals (e.g. complementary fertilizers, synergistic drugs) during their sequential release. Copyright © 2017 Elsevier Ltd. All rights reserved.

Translation and psychometric testing of the Korean Versions of the Spiritual Perspective Scale and the Self-transcendence Scale in Korean elders.

Science.gov (United States)

Kim, Suk Sun; Reed, Pamela G; Kang, Youngmi; Oh, Jina

2012-12-01

The purpose of this study was to translate the Spiritual Perspective Scale (SPS) and Self-transcendence Scale (STS) into Korean and test the psychometric properties of the instruments with Korean elders. A cross-sectional survey design was used to implement the three stages of the study. Stage I consisted of translating and reviewing the scales by six experts. In Stage II, equivalence was tested by comparing the responses between the Korean and English versions among 71 bilingual adults. Stage III established the psychometric properties of the Korean versions SPS-K and STS-K among 154 Korean elders. Cronbach's alpha of the SPS-K and the STS-K .97, and .85 respectively with Korean elders. Factor analysis showed that the SPS-K had one factor; the STS-K had four factors with one factor clearly representing self-transcendence as theorized. Both scales showed good reliability and validity for the translated Korean versions. However, continued study of the construct validity of the STS-K is needed. Study findings indicate that the SPS-K and the STS-K could be useful for nurses and geriatric researchers to assess a broadly defined spirituality, and to conduct research on spirituality and health among Korean elders. Use of these scales within a theory-based study may contribute to further knowledge about the role of spirituality in the health and well-being of Korean people facing health crises.

An infrared free-electron laser for the Chemical Dynamics Research Laboratory. Design report

Energy Technology Data Exchange (ETDEWEB)

Vaughan, D. [comp.

1992-04-01

This document describes a free-electron laser (FEL) proposed as part of the Chemical Dynamics Research Laboratory (CDRL), a user facility that also incorporates several advanced lasers of conventional design and two beamlines for the ALS. The FEL itself addresses the needs of the chemical sciences community for a high-brightness, tunable source covering a broad region of the infrared spectrum -- from 3 to 50 {mu}m. All of these sources, together with a variety of sophisticated experimental stations, will be housed in a new building to be located adjacent to the ALS. The radiation sources can be synchronized to permit powerful two-color, pump-probe experiments that will further our fundamental understanding of chemical dynamics at the molecular level, especially those aspects relevant to practical issues in combustion chemistry. The technical approach adopted in this design makes use of superconducting radiofrequency (SCRF) accelerating structures. The primary motivation for adopting this approach was to meet the user requirement for wavelength stability equal to one part in 10{sup 4}. Previous studies concluded that a wavelength stability of only one part in 10{sup 3} could be achieved with currently available room-temperature technology. In addition, the superconducting design operates in a continuous-wave (cw) mode and hence offers considerably higher average optical output power. It also allows for various pulse-gating configurations that will permit simultaneous multiuser operations. A summary of the comparative performance attainable with room-temperature and superconducting designs is given. The FEL described in this report provides a continuous train of 30-ps micropulses, with 100{mu}J of optical energy per micropulse, at a repetition rate of 6.1 MHz. The device can also deliver pulses at a cw repetition rate of 12.2 MHz, with a peak power of 50 {mu}J per micropulse. 70 ref.

Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

Directory of Open Access Journals (Sweden)

Juan P. Marcolongo

2018-03-01

Full Text Available In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU, that can be coupled with different classical molecular dynamics engines. This code has been thoroughly optimized to perform efficient molecular dynamics simulations at the QM/MM DFT level, allowing for an exhaustive sampling of the configurational space. Selected examples are presented for the description of chemical reactivity in terms of free energy profiles, and also for the computation of optical properties, such as vibrational and electronic spectra in solvent and protein environments.

Chemical and Dynamical Impacts of Stratospheric Sudden Warmings on Arctic Ozone Variability

Science.gov (United States)

Strahan, S. E.; Douglass, A. R.; Steenrod, S. D.

2016-01-01

We use the Global Modeling Initiative (GMI) chemistry and transport model with Modern-Era Retrospective Analysis for Research and Applications (MERRA) meteorological fields to quantify heterogeneous chemical ozone loss in Arctic winters 2005-2015. Comparisons to Aura Microwave Limb Sounder N2O and O3 observations show the GMI simulation credibly represents the transport processes and net heterogeneous chemical loss necessary to simulate Arctic ozone. We find that the maximum seasonal ozone depletion varies linearly with the number of cold days and with wave driving (eddy heat flux) calculated from MERRA fields. We use this relationship and MERRA temperatures to estimate seasonal ozone loss from 1993 to 2004 when inorganic chlorine levels were in the same range as during the Aura period. Using these loss estimates and the observed March mean 63-90N column O3, we quantify the sensitivity of the ozone dynamical resupply to wave driving, separating it from the sensitivity of ozone depletion to wave driving. The results show that about 2/3 of the deviation of the observed March Arctic O3 from an assumed climatological mean is due to variations in O3 resupply and 13 is due to depletion. Winters with a stratospheric sudden warming (SSW) before mid-February have about 1/3 the depletion of winters without one and export less depletion to the midlatitudes. However, a larger effect on the spring midlatitude ozone comes from dynamical differences between warm and cold Arctic winters, which can mask or add to the impact of exported depletion.

Transcendence, religion and spirituality in medicine: Medical students' point of view.

Science.gov (United States)

Rassoulian, Anahita; Seidman, Charles; Löffler-Stastka, Henriette

2016-09-01

To explore how medical students-the doctors of tomorrow-reflect upon meeting the spiritual needs of their patients, and whether they have reflected on their own religious or spiritual beliefs, or not. The study also investigates to what extent the students feel comfortable with addressing spiritual issues in their patient care, and whether they feel this is beyond their role as medical doctors.A self-administered questionnaire was developed. The survey was administered in teaching classes at the medical university of Vienna. One thousand four hundred (836 women and 564 men) students responded, laying the foundation for a thorough statistical analysis.59.5% of the students had reflected on their own belief concepts, 21.9% consider themselves religious, and 20.1% see themselves as spiritual individuals. 75.6% of the students agreed with the statement that religious conviction/spirituality might have an effect on how cancer patients cope. 85.9% would consider talking with their patients about religious/spiritual issues if patients wish to do so. 86.3% would involve chaplains if they feel it is necessary.The results of this study suggest that future doctors want to see the patient in a wider scope than the bio-psycho-social one, by including the meta-dimension of transcendence.

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H.

Science.gov (United States)

Pérez de Tudela, Ricardo; Aoiz, F J; Suleimanov, Yury V; Manolopoulos, David E

2012-02-16

A fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction between a muonium atom and a hydrogen molecule. The recently developed ring polymer molecular dynamics (RPMD) technique is used, and the results are compared with those of other methods. For this reaction, the thermal rate coefficients calculated with RPMD are found to be in excellent agreement with the results of an accurate QM calculation. The very minor discrepancies are within the convergence error even at very low temperatures. This exceptionally good agreement can be attributed to the dominant role of ZPE in the reaction, which is accounted for extremely well by RPMD. Tunneling only plays a minor role in the reaction.

Amorphization induced by chemical disorder in crystalline NiZr2: A molecular-dynamics study based on an n-body potential

International Nuclear Information System (INIS)

Massobrio, C.; Pontikis, V.; Martin, G.

1989-01-01

We present the first molecular-dynamics study of the amorphization of a crystalline alloy (NiZr 2 ) induced by chemical disorder. We used a n-body potential in conjunction with isobaric-isothermal molecular dynamics. The behavior of the pair distribution function suggests that the instability leading to the amorphous state is a first-order phase transformation

Catalytic performances of chemically immobilized urease under static and dynamic conditions: A comparative study

OpenAIRE

Yürekli, Yılmaz; Alsoy Altınkaya, Sacide

2011-01-01

Immobilized urease has been used for direct removal of urea from aqueous solution and as biological sensing material in the preparation of urea biosensors. The former application is carried out under dynamic condition using ultrafiltration membrane either in tubular form or in flat sheet, while the latter is used in static condition. In this study, the performance of chemically immobilized urease on poly(acrylonitrile-co-sodium methallyl sulfonate) ultrafiltration membrane was determined unde...

Dynamic Chemically Driven Dewetting, Spreading, and Self-Running of Sessile Droplets on Crystalline Silicon.

Science.gov (United States)

Arscott, Steve

2016-12-06

A chemically driven dewetting effect is demonstrated using sessile droplets of dilute hydrofluoric acid on chemically oxidized silicon wafers. The dewetting occurs as the thin oxide is slowly etched by the droplet and replaced by a hydrogen-terminated surface; the result of this is a gradual increase in the contact angle of the droplet with time. The time-varying work of adhesion is calculated from the time-varying contact angle; this corresponds to the changing chemical nature of the surface during dewetting and can be modeled by the well-known logistic (sigmoid) function often used for the modeling of restricted growth, in this case, the transition from an oxidized surface to a hydrogen-terminated silicon surface. The observation of the time-varying contact angle allows one to both measure the etch rate of the silicon oxide and estimate the hydrogenation rate as a function of HF concentration and wafer type. In addition to this, at a certain HF concentration, a self-running droplet effect is observed. In contrast, on hydrogen-terminated silicon wafers, a chemically induced spreading effect is observed using sessile droplets of nitric acid. The droplet spreading can also be modeled using a logistical function, where the restricted growth is the transition from hydrogen-terminated to a chemically induced oxidized silicon surface. The chemically driven dewetting and spreading observed here add to the methods available to study dynamic wetting (e.g., the moving three-phase contact line) of sessile droplets on surfaces. By slowing down chemical kinetics of the wetting, one is able to record the changing profile of the sessile droplet with time and gather information concerning the time-varying surface chemistry. The data also indicates a chemical interface hysteresis (CIH) that is compared to contact angle hysteresis (CAH). The approach can also be used to study the chemical etching and deposition behavior of thin films using liquids by monitoring the macroscopic

Method for the deconvolution of incompletely resolved CARS spectra in chemical dynamics experiments

International Nuclear Information System (INIS)

Anda, A.A.; Phillips, D.L.; Valentini, J.J.

1986-01-01

We describe a method for deconvoluting incompletely resolved CARS spectra to obtain quantum state population distributions. No particular form for the rotational and vibrational state distribution is assumed, the population of each quantum state is treated as an independent quantity. This method of analysis differs from previously developed approaches for the deconvolution of CARS spectra, all of which assume that the population distribution is Boltzmann, and thus are limited to the analysis of CARS spectra taken under conditions of thermal equilibrium. The method of analysis reported here has been developed to deconvolute CARS spectra of photofragments and chemical reaction products obtained in chemical dynamics experiments under nonequilibrium conditions. The deconvolution procedure has been incorporated into a computer code. The application of that code to the deconvolution of CARS spectra obtained for samples at thermal equilibrium and not at thermal equilibrium is reported. The method is accurate and computationally efficient

Cien años de soledad, de Gabriel García Márquez. La solitude ontologique d'un monde sans transcendance.

OpenAIRE

Gladieu , Marie-Madeleine

2010-01-01

Gabriel García Márquez dans son roman Cent ans de solitude présente toute une lignée de personnages qui déambulent au fil de l'histoire pouvant laisser croire dans une premier temps en une apparente chaîne de solidarité qui se délite sous le poids de la mémoire et des événements historiques et ne laissant aucune transcendance qui pourrait apporter une consolation à la solitude absolue de Macondo.

Radon: Chemical and physical states of radon progeny. Final technical report

International Nuclear Information System (INIS)

Castleman, A.W. Jr.

1996-01-01

The evolving chemical and physical form of radon progeny influence their transport to the bioreceptor and the extent to which that receptor can take up these species into various tissues. When first born following radioactive decay processes, the potentially deleterious radon progeny undergo various physical and chemical transformations as they transcend from a highly charged to a neutral state, and interact with various constituents of the environment. These transformations impact on the extent to which the radon progeny become associated with aerosol particles on the one hand, and their ultimate chemical form that is available for uptake in the biosystem, on the other. The program, which originally commenced in 1987, dealt with the basic chemistry and physics of radon progeny and hence impacted on several themes of importance to the DOE/OHER radon program. One of these is dose response, which is governed by the physical forms of the radon progeny, their transport to the bioreceptor and the chemical forms that govern their uptake. The second theme had to do with cellular responses, one of the major issues motivating the work. It is well known that various sizes of ions and molecules are selectively transported across cell membrane to differing degrees. This ultimately has to do with their chemical and physical forms, charge and size. The overall objective of the work was threefold: (1) quantifying the mechanisms and rates of the chemical and physical transformation; (2) ascertaining the ultimate chemical forms, and (3) determining the potential interactions of these chemical species with biological functional groups to ascertain their ultimate transport and incorporation within cells

Chemical equilibration of antihyperons

International Nuclear Information System (INIS)

Greiner, C.

2002-01-01

Rapid chemical equilibration of antihyperons by means of the interplay between strong annihilation on baryons and the corresponding backreactions of multi-mesonic (fusion-type) processes in the later, hadronic stage of an ultrarelativistic heavy ion collision will be discussed. Explicit rate calculations for a dynamical setup are presented. At maximum SPS energies yields of each antihyperon specie are obtained which are consistent with chemical saturated populations of T∼150-160 MeV. The proposed picture supports dynamically the popular chemical freeze-out parameters extracted within thermal models. (orig.)

The quantum dynamics of electronically nonadiabatic chemical reactions

Science.gov (United States)

Truhlar, Donald G.

1993-01-01

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally

Energy price slump and policy response in the coal-chemical industry district : a case study of Ordos with a system dynamics model

OpenAIRE

Wang, Delu; Ma, Gang; Song, Xuefeng; Liu, Yun

2017-01-01

We employ system dynamics method towards a coal-chemical industry district economy evolution model, using coal industry, the coal-chemical industry, their downstream industries, and the manufacture-related service industry. Moreover, we construct energy price and policy response scenarios based on Ordos’ management experience. The results show that the energy price slump had a negative impact on the overall economic development of the coal-chemical industry district, despite promoting non-res...

Experimental research of the impact of the dosing of chemical reagents on the dynamic behavior of regulation system of cycle chemistry

Science.gov (United States)

Yegoshina, O. V.; Bolshakova, N. A.

2017-11-01

Organization of reliable chemical control for maintaining cycle chemistry is one of the most important problems to be solved at the present time the design and operation of thermal power plants. To maintain optimal parameters of cycle chemistry are used automated chemical control system and regulation system of dosing chemical reagents. Reliability and stability analyzer readings largely determine the reliability of the water cycle chemistry. Now the most common reagents are ammonia, alkali and film-forming amines. In this paper are presented the results of studies of the impact of concentration and composition of chemical reagents for readings stability of automatic analyzers and transients time of control systems for cycles chemistry. Research of the impact of chemical reagents on the dynamic behavior of regulation system for cycle chemistry was conducted at the experimental facility of the Department of thermal power stations of the Moscow Engineering Institute. This experimental facility is model of the work of regulation system for cycle chemistry close to the actual conditions on the energy facilities CHP. Analysis of results of the impact of chemical reagent on the dynamic behavior of ammonia and film forming amines dosing systems showed that the film-forming amines dosing system is more inertia. This emphasizes the transition process of the system, in which a half times longer dosing of ammonia. Results of the study can be used to improve the monitoring systems of water chemical treatment.

Innovation networking between stability and political dynamics

DEFF Research Database (Denmark)

Koch, Christian

2004-01-01

of the contribution is to challenge and transcend these notions and develop an understanding of innovation networks as an interplay between stable and dynamic elements, where political processes in innovation are much more than a disruptive and even a counterproductive feature. It reviews the growing number...... of studies that highlight the political aspect of innovation. The paper reports on a study of innovation processes conducted within the EU—TSER-programme and a study made under the banner of management of technology. Intensive field studies in two constellations of enterprises were carried out. One......This contribution views innovation as a social activity of building networks, using software product development in multicompany alliances and networks as example. Innovation networks are frequently understood as quite stable arrangements characterised by high trust among the participants. The aim...

The Philosophical Sinification of Modernity and the Modern Confucian Paradigm of Immanent Transcendence (內在超越性

Directory of Open Access Journals (Sweden)

Jana S. ROŠKER

2014-05-01

Full Text Available As a major source of social values, Modern Confucian theory assumes essential significance amidst the proliferation of instrumental rationality in contemporary China. This current is distinguished by a multifaceted attempt to revitalize traditional thought by means of new influences borrowed or derived from Western systems. It defines itself with a search for a synthesis between “Western” and traditional Chinese thought, aiming to elaborate a new system of ideas and values, suitable for the modern, globalized society. The present contribution examines the ways in which 3rd generation of Modern Confucian philosophers changed the framework within which traditional Chinese philosophical inquiry has been carried out, exposing the importance of immanent transcendence.

Semiclassical methods in chemical reaction dynamics

Energy Technology Data Exchange (ETDEWEB)

Keshavamurthy, Srihari [Univ. of California, Berkeley, CA (United States)

1994-12-01

Semiclassical approximations, simple as well as rigorous, are formulated in order to be able to describe gas phase chemical reactions in large systems. We formulate a simple but accurate semiclassical model for incorporating multidimensional tunneling in classical trajectory simulations. This model is based on the existence of locally conserved actions around the saddle point region on a multidimensional potential energy surface. Using classical perturbation theory and monitoring the imaginary action as a function of time along a classical trajectory we calculate state-specific unimolecular decay rates for a model two dimensional potential with coupling. Results are in good comparison with exact quantum results for the potential over a wide range of coupling constants. We propose a new semiclassical hybrid method to calculate state-to-state S-matrix elements for bimolecular reactive scattering. The accuracy of the Van Vleck-Gutzwiller propagator and the short time dynamics of the system make this method self-consistent and accurate. We also go beyond the stationary phase approximation by doing the resulting integrals exactly (numerically). As a result, classically forbidden probabilties are calculated with purely real time classical trajectories within this approach. Application to the one dimensional Eckart barrier demonstrates the accuracy of this approach. Successful application of the semiclassical hybrid approach to collinear reactive scattering is prevented by the phenomenon of chaotic scattering. The modified Filinov approach to evaluating the integrals is discussed, but application to collinear systems requires a more careful analysis. In three and higher dimensional scattering systems, chaotic scattering is suppressed and hence the accuracy and usefulness of the semiclassical method should be tested for such systems.

Semiclassical methods in chemical reaction dynamics

International Nuclear Information System (INIS)

Keshavamurthy, S.

1994-12-01

Semiclassical approximations, simple as well as rigorous, are formulated in order to be able to describe gas phase chemical reactions in large systems. We formulate a simple but accurate semiclassical model for incorporating multidimensional tunneling in classical trajectory simulations. This model is based on the existence of locally conserved actions around the saddle point region on a multidimensional potential energy surface. Using classical perturbation theory and monitoring the imaginary action as a function of time along a classical trajectory we calculate state-specific unimolecular decay rates for a model two dimensional potential with coupling. Results are in good comparison with exact quantum results for the potential over a wide range of coupling constants. We propose a new semiclassical hybrid method to calculate state-to-state S-matrix elements for bimolecular reactive scattering. The accuracy of the Van Vleck-Gutzwiller propagator and the short time dynamics of the system make this method self-consistent and accurate. We also go beyond the stationary phase approximation by doing the resulting integrals exactly (numerically). As a result, classically forbidden probabilties are calculated with purely real time classical trajectories within this approach. Application to the one dimensional Eckart barrier demonstrates the accuracy of this approach. Successful application of the semiclassical hybrid approach to collinear reactive scattering is prevented by the phenomenon of chaotic scattering. The modified Filinov approach to evaluating the integrals is discussed, but application to collinear systems requires a more careful analysis. In three and higher dimensional scattering systems, chaotic scattering is suppressed and hence the accuracy and usefulness of the semiclassical method should be tested for such systems

Assessing the chemical contamination dynamics in a mixed land use stream system.

Science.gov (United States)

Sonne, Anne Th; McKnight, Ursula S; Rønde, Vinni; Bjerg, Poul L

2017-11-15

Traditionally, the monitoring of streams for chemical and ecological status has been limited to surface water concentrations, where the dominant focus has been on general water quality and the risk for eutrophication. Mixed land use stream systems, comprising urban areas and agricultural production, are challenging to assess with multiple chemical stressors impacting stream corridors. New approaches are urgently needed for identifying relevant sources, pathways and potential impacts for implementation of suitable source management and remedial measures. We developed a method for risk assessing chemical stressors in these systems and applied the approach to a 16-km groundwater-fed stream corridor (Grindsted, Denmark). Three methods were combined: (i) in-stream contaminant mass discharge for source quantification, (ii) Toxic Units and (iii) environmental standards. An evaluation of the chemical quality of all three stream compartments - stream water, hyporheic zone, streambed sediment - made it possible to link chemical stressors to their respective sources and obtain new knowledge about source composition and origin. Moreover, toxic unit estimation and comparison to environmental standards revealed the stream water quality was substantially impaired by both geogenic and diffuse anthropogenic sources of metals along the entire corridor, while the streambed was less impacted. Quantification of the contaminant mass discharge originating from a former pharmaceutical factory revealed that several 100 kgs of chlorinated ethenes and pharmaceutical compounds discharge into the stream every year. The strongly reduced redox conditions in the plume result in high concentrations of dissolved iron and additionally release arsenic, generating the complex contaminant mixture found in the narrow discharge zone. The fingerprint of the plume was observed in the stream several km downgradient, while nutrients, inorganics and pesticides played a minor role for the stream health. The

Characterization of electron-deficient chemical bonding of diborane with attosecond electron wavepacket dynamics and laser response

International Nuclear Information System (INIS)

Yonehara, Takehiro; Takatsuka, Kazuo

2009-01-01

We report a theoretical study of non-adiabatic electrons-nuclei coupled dynamics of diborane H 2 BH 2 BH 2 under several types of short pulse lasers. This molecule is known to have particularly interesting geometrical and electronic structures, which originate from the electron-deficient chemical bondings. We revisit the chemical bonding of diborane from the view point of electron wavepacket dynamics coupled with nuclear motions, and attempt to probe the characteristics of it by examining its response to intense laser fields. We study in the following three aspects, (i) bond formation of diborane by collision between two monoboranes, (ii) attosecond electron wavepacket dynamics in the ground state and first excited state by circularly polarized laser pulse, and (iii) induced fragmentation back to monoborane molecules by linearly polarized laser. The wave lengths of two types of laser field employed are 200 nm (in UV range) and 800 nm (in IR range), and we track the dynamics from hundreds of attoseconds up to few tens of femtoseconds. To this end, we apply the ab initio semiclassical Ehrenfest theory, into which the classical vector potential of a laser field is introduced. Basic features of the non-adiabatic response of electrons to the laser fields is elucidated in this scheme. To analyze the electronic wavepackets thus obtained, we figure out bond order density that is a spatial distribution of the bond order and bond order flux density arising only from the bonding regions, and so on. Main findings in this work are: (i) dimerization of monoboranes to diborane is so efficient that even intense laser is hard to prevent it; (ii) collective motions of electron flux emerge in the central BHHB bonding area in response to the circularly polarized laser fields; (iii) laser polarization with the direction of central two BH bonding vector is efficient for the cleavage of BH 3 -BH 3 ; and (iv) nuclear derivative coupling plays a critical role in the field induced

Exploring personality clusters among parents of ED subjects. Relationship with parents' psychopathology, attachment, and family dynamics.

Science.gov (United States)

Amianto, Federico; Daga, Giovanni Abbate; Bertorello, Antonella; Fassino, Secondo

2013-10-01

Eating disorders are some of the most difficult mental disorders to treat and manage. Family interacts with genetic dispositions and other pathogenic factors, and may influence the outburst, development and outcome of EDs. The present study explores with a cluster analysis the personality traits of parents of ED subjects. One-hundred-eight mothers and 104 fathers were tested with Temperament Character Inventory (TCI), Eating Disorder Inventory-2 (EDI-2), State-Trait Anger Expression Inventory (STAX), Family Assessment Device (FAD), Attachment Style Questionnaire (ASQ), Symptom Questionnaire (SQ), Psychological Well-Being scales (PWB). The cluster distribution of parents based on personality traits was explored. Parents' clusters TCI scores were compared as regards personality, psychopathology, attachment and family features. Cross distribution of temperament and character clusters in mothers and fathers, among couples and ED diagnoses of the daughters was explored. Two clusters of mothers and fathers were identified with temperament clustering. Character traits led to two mothers and three fathers clusters. Mothers temperament cluster 1 (MTC1) correspond to a explosive/adventurous profile, MTC2 to a cautious/passive-dependent profile. Fathers temperament cluster 1 (FTC1) was explosive/methodic, FTC2 was independent/methodic. Character clustering distinguished very immature mothers (MCC1) and majority (65%) of character mature mothers with low self-transcendence (MCC2). A third of fathers was severely immature (FCC1), a third impaired as regards relationships (poor cooperativeness and self-transcendence; FCC2), and one third character mature fathers with low self-transcendence (FCC3). Each cluster evidences specific psychopathology and attachment characteristics. FTC1 was more frequently associated with character immaturity. No significant clusters' cross correlation was found in parental couples. Parents' clusters analyze in depth the univocal picture of

Transcending the Tragedy Discourse of Dementia: An Ethical Imperative for Promoting Selfhood, Meaningful Relationships, and Well-Being.

Science.gov (United States)

Reed, Peter; Carson, Jennifer; Gibb, Zebbedia

2017-07-01

Supporting people living with dementia in maintaining selfhood, relationships, and well-being requires seeing beyond the common negative focus on disability. Furthermore, prioritizing the person rather than the disease requires rejecting the tragedy discourse, which is the negative lens through which dementia is typically considered. In this paper, we highlight qualitative research on dementia involving people living with dementia as active participants. Recognizing that many people living with dementia remain capable of making decisions that affect their lives, we highlight a research-based approach to support known as "authentic partnerships" that includes people living with dementia as equal partners. We conclude by proposing eight beliefs to mobilize positive change in transcending the tragedy discourse of dementia, thereby opening a space for selfhood, relationships, and well-being. © 2017 American Medical Association. All Rights Reserved.

Bipolar Disorder and the TCI: Higher Self-Transcendence in Bipolar Disorder Compared to Major Depression.

Science.gov (United States)

Harley, James A; Wells, J Elisabeth; Frampton, Christopher M A; Joyce, Peter R

2011-01-01

Personality traits are potential endophenotypes for genetic studies of psychiatric disorders. One personality theory which demonstrates strong heritability is Cloninger's psychobiological model measured using the temperament and character inventory (TCI). 277 individuals who completed the TCI questionnaire as part of the South Island Bipolar Study were also interviewed to assess for lifetime psychiatric diagnoses. Four groups were compared, bipolar disorder (BP), type 1 and 2, MDD (major depressive disorder), and nonaffected relatives of a proband with BP. With correction for mood state, total harm avoidance (HA) was higher than unaffected in both MDD and BP groups, but the mood disorder groups did not differ from each other. However, BP1 individuals had higher self-transcendence (ST) than those with MDD and unaffected relatives. HA may reflect a trait marker of mood disorders whereas high ST may be specific to BP. As ST is heritable, genes that affect ST may be of relevance for vulnerability to BP.

[SOUND CONTACTS] Transcendence and immortality in Busoni’s "Doktor Faust"

Directory of Open Access Journals (Sweden)

Antonella DiGiulio

2015-04-01

Full Text Available The categorization of the many musical and literary works inspired by the Faust legend is based on their two possible conclusions: Faust ends up in hell or is redeemed and attaints heaven. Busoni’s work is often categorized in terms of the redemptive form. I will analyze a third possibility: during the last part of the nineteenth century, philosophers conceptualized that man’s feelings of unhappiness came from his confinement into an eternal recurrence and that life doesn’t end with the death. Scholars tend to ignore the links between Doktor Faust and these philosophical thoughts because of Busoni’s explicit denial of such intentions. And yet Busoni wrote that an opera is the highest form of artistic expression, where music gives words to the unspoken. Therefore I will argue that Busoni characterizes Doktor Faust as a hybridization of the new philosophical theories with literature and music. Busoni’s depiction of the main character in this opera may not be intentional, but the composer summed up all the qualities of Nietzsche’s Übermensch, D’Annunzio’s Superuomo, and Pascoli’s fanciullino in Faust. Faust discovers his own transcendent power, which is independent from the material universe and yet belongs to nature’s laws that are beyond God and the evil. Doktor Faust’s attainment of immortality does not pray for divine redemption and wins out over everything: in this opera, Faust is neither redeemed nor damned. Faust becomes aware that death is nothing but the means that lead to rebirth: “ich, Faust, ein ewiger Wille”.

Nonlinear Hamiltonian mechanics applied to molecular dynamics theory and computational methods for understanding molecular spectroscopy and chemical reactions

CERN Document Server

Farantos, Stavros C

2014-01-01

This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.

Chemical industrial areas and their dynamic danger behaviour

NARCIS (Netherlands)

Reniers, Genserik L L; Audenaert, Amaryllis; Dullaert, W.; Soudan, K.

2007-01-01

Chemical industrial areas or so-called chemical clusters consist of various companies situated next to each other. Such areas are composed of hundreds of chemical installations exhibiting danger to a certain degree for initiating or continuing knock-on effects. In this paper, a methodology to model

Between Earth and Sky: Transcendence, Reality, and the Fairy Tale in Pan’s Labyrinth

Directory of Open Access Journals (Sweden)

Savannah Blitch

2016-05-01

Full Text Available Though it is now a decade since its release, Guillermo del Toro’s Pan’s Labyrinth (2006 remains a work of filmic art which plays upon our deep-rooted and mercurial relationship with fairy tales and folklore. By turns beautiful and grotesque, Pan’s Labyrinth is a complex portrait of the clash between Ofelia’s fairy tale world and that of the brutal adults around her. This article will provide an analysis of the juxtaposition of the film’s imagery of closed/open circles, their respective realms, and how Ofelia moves between the two. I will argue that these aspects create an unusual relationship between the fairy tale universe and the physical one, characterized by simultaneous displacement and interdependency. Ofelia acts as a mediatrix of these spheres, conforming to neither the imposed rules of her historical reality nor the expected structural rules of fairy tales, and this refusal ultimately allows her transcendence from the circumscribed realm of the liminal into Victor Turner’s “liminoid” space, escaping the trap of binarism.

Chemical process control using Mat lab

International Nuclear Information System (INIS)

Kang, Sin Chun; Kim, Raeh Yeon; Kim, Yang Su; Oh, Min; Yeo, Yeong Gu; Jung, Yeon Su

2001-07-01

This book is about chemical process control, which includes the basis of process control with conception, function, composition of system and summary, change of laplace and linearization, modeling of chemical process, transfer function and block diagram, the first dynamic property of process, the second dynamic property of process, the dynamic property of combined process, control structure of feedback on component of control system, the dynamic property of feedback control loop, stability of closed loop control structure, expression of process, modification and composition of controller, analysis of vibration response and adjustment controller using vibration response.

Transcended power of the state: the role of actors in Pierre Bourdieu's sociology of the state

DEFF Research Database (Denmark)

Arnholtz, Jens; Hammerslev, Ole

2013-01-01

Pierre Bourdieu's writings on the state consist of a series of more or less coherent investigations approaching the state from different angles. His writings on the state may seem to contain internal ambiguities. On the one hand, they argue for an actor-centered approach to the state while......, on the other hand, elaborating the power of the state as an institution transcending these actors. The purpose of this article is to reconstruct Bourdieu's understanding of the state in order to examine if the opposition between these two apparently opposite approaches are in as sharp contention as they first...... appear. The article starts out by discussing how Bourdieu has approached the state through his broader sociological approach and concepts. Afterwards it outlines the state formation processes lying at the foundation of the state's power. Next it focuses on his special emphasis on the actor strategies...

Dynamics of shearing force and its correlations with chemical compositions and dry matter digestibility of stylo ( stem

Directory of Open Access Journals (Sweden)

Xuejuan Zi

2017-12-01

Full Text Available Objective The study explored the dynamics of shearing force and its correlation with chemical compositions and in vitro dry matter digestibility (IVDMD of stylo. Methods The shearing force, diameter, linear density, chemical composition, and IVDMD of different height stylo stem were investigated. Linear regression analysis was done to determine the relationships between the shearing force and cut height, diameter, chemical composition, or IVDMD. Results The results showed that shearing force of stylo stem increased with plant height increasing and the crude protein (CP content and IVDMD decreased but fiber content increased over time, resulting in decreased forage value. In addition, tall stem had greater shearing force than short stem. Moreover, shearing force is positively correlated with stem diameter, linear density and fiber fraction, but negatively correlated with CP content and IVDMD. Conclusion Overall, shearing force is an indicator more direct, easier and faster to measure than chemical composition and digestibility for evaluation of forage nutritive value related to animal performance. Therefore, it can be used to evaluate the nutritive value of stylo.

EXAFS characterization of supported metal catalysts in chemically dynamic environments

International Nuclear Information System (INIS)

Robota, H.J.

1991-01-01

Characterization of catalysts focuses on the identification of an active site responsible for accelerating desirable chemical reactions. The identification, characterization, and selective modification of such sites is fundamental to the development of structure-function relationships. Unfortunately, this goal is far from realized in nearly all catalysts, and particularly in catalysts comprised of small supported metal particles. X-ray absorption spectroscopy (XAS) has had a dramatic effect on our understanding of supported metal particles in their resting state. However, the performance of a catalyst can not be assessed from such simple resting state measurements. Among the factors which influence catalyst performance are the exact catalyst composition, including the support and any modifiers; particle size; catalyst finishing and pretreatment conditions; pressure, composition, and temperature of the operating environment; time. Gaining an understanding of how the structure of a catalytic site can change with such an array of variables requires that we begin to develop measurement methods which are effective under chemically dynamic conditions. Ideally, it should be possible to obtain a full X-ray absorption spectrum of each element thought to have a causal relationship with observed catalyst properties. From these spectra, we can optimally extract only a relatively limited amount of information which we must then piece together with information derived from other characterization methods and intuition to arrive at a hypothetical structure of the operating catalyst. Information about crystallinity, homogeneity, and general disorder can be obtained from the Debye-Waller factor. Finally, through analogy with known compounds, the electronic structure of the active atoms can be inferred from near edge absorption features

Mine, thine, and ours: collaboration and co-authorship in the material culture of the mid-twentieth century chemical laboratory.

Science.gov (United States)

Nye, Mary Jo

2014-08-01

Patterns of collaboration and co-authorship in chemical science from the 1920s to the 1960s are examined with an eye to frequency of co-authorship and differences in allocation of credit during a period of increasing team research and specialization within chemical research groups. Three research leaders in the cross-disciplinary and cutting edge field of X-ray crystallography and molecular structure are the focus of this historical study within a framework of sociological literature on different collaborative patterns followed by eminent scientists. The examples of Michael Polanyi in Berlin and Manchester, Linus Pauling in Pasadena, and Dorothy Crowfoot Hodgkin in Oxford demonstrate the need to de-centre historical narrative from the heroic 'he' or 'she' to the collaborative 'they.' These cases demonstrate, too, the roles of disciplinary apprenticeships, local conditions, and individual personalities for historical explanation that transcends universal generalizations about scientific practice, material culture, and sociological trends.

Chemically induced dynamic electron polarization. Pulse radiolysis of aqueous solutions of alcohols

International Nuclear Information System (INIS)

Trifunac, A.D.; Thurnauer, M.C.

1975-01-01

The radical pair model of chemically induced dynamic electron polarization (CIDEP) is experimentally verified. Aqueous solutions of alcohols were irradiated with 3 MeV electrons and observed with time resolved electron paramagnetic resonance (EPR) spectroscopy. Relative line intensities of the polarized EPR spectra of radicals from methanol and especially ethylene glycol, alone and in the presence of radicals from compounds containing halogens, illustrates the polarization dependence on the g-factor differences between the radical pair components. The observation of the relative polarization enhancement in the various lines of the multiline EPR spectra illustrates the polarization dependence on the hyperfine terms. Intrinsic enhancements are calculated and are shown to be proportional to the observed enhancement, showing that the radical pair model of CIDEP is qualitatively correct

Emergency material allocation with time-varying supply-demand based on dynamic optimization method for river chemical spills.

Science.gov (United States)

Liu, Jie; Guo, Liang; Jiang, Jiping; Jiang, Dexun; Wang, Peng

2018-04-13

Aiming to minimize the damage caused by river chemical spills, efficient emergency material allocation is critical for an actual emergency rescue decision-making in a quick response. In this study, an emergency material allocation framework based on time-varying supply-demand constraint is developed to allocate emergency material, minimize the emergency response time, and satisfy the dynamic emergency material requirements in post-accident phases dealing with river chemical spills. In this study, the theoretically critical emergency response time is firstly obtained for the emergency material allocation system to select a series of appropriate emergency material warehouses as potential supportive centers. Then, an enumeration method is applied to identify the practically critical emergency response time, the optimum emergency material allocation and replenishment scheme. Finally, the developed framework is applied to a computational experiment based on south-to-north water transfer project in China. The results illustrate that the proposed methodology is a simple and flexible tool for appropriately allocating emergency material to satisfy time-dynamic demands during emergency decision-making. Therefore, the decision-makers can identify an appropriate emergency material allocation scheme in a balance between time-effective and cost-effective objectives under the different emergency pollution conditions.

Personal Chemical Exposure informatics

Science.gov (United States)

Chemical Exposure science is the study of human contact with chemicals (from manufacturing facilities, everyday products, waste) occurring in their environments and advances knowledge of the mechanisms and dynamics of events that cause or prevent adverse health outcomes. (adapted...

Dynamical renormalization group resummation of finite temperature infrared divergences

International Nuclear Information System (INIS)

Boyanovsky, D.; Vega, H.J. de; Boyanovsky, D.; Simionato, M.; Holman, R.; Simionato, M.

1999-01-01

We introduce the method of dynamical renormalization group to study relaxation and damping out of equilibrium directly in real time and apply it to the study of infrared divergences in scalar QED. This method allows a consistent resummation of infrared effects associated with the exchange of quasistatic transverse photons and leads to anomalous logarithmic relaxation of the form e -αampersandhthinsp;Tampersandhthinsp;tampersandhthinsp;ln[t/t 0 ] for hard momentum charged excitations. This is in contrast with the usual quasiparticle interpretation of charged collective excitations at finite temperature in the sense of exponential relaxation of a narrow width resonance for which the width is the imaginary part of the self-energy on shell. In the case of narrow resonances away from thresholds, this approach leads to the usual exponential relaxation. The hard thermal loop resummation program is incorporated consistently into the dynamical renormalization group yielding a picture of relaxation and damping phenomena in a plasma in real time that transcends the conceptual limitations of the quasiparticle picture and other types of resummation schemes. copyright 1999 The American Physical Society

1H NMR study of the solvent THF concerning their structural and dynamical properties in chemically Li-intercalated SWNT

KAUST Repository

Schmid, Marc R.

2011-09-01

Structural and dynamical properties of the THF solvent in single-walled carbon nanotubes intercalated with lithium are investigated by NMR. 1H NMR experiments reveal the existence of two types of inequivalent THF solvent molecules with different chemical environments and dynamical behavior. At low temperatures THF molecules perpendicularly arranged in between adjacent SWNT presumably exhibit a restricted rotation around their dipolar axis. At higher temperatures THF molecules are isotropically rotating and diffusing along the interstitial channels of the SWNT bundles. © 2011 Elsevier B.V. All rights reserved.

1H NMR study of the solvent THF concerning their structural and dynamical properties in chemically Li-intercalated SWNT

KAUST Repository

Schmid, Marc R.; Goze-Bac, Christophe; Bouhrara, Mohamed; Saih, Youssef; Mehring, Michael; Abou-Hamad, Edy

2011-01-01

Structural and dynamical properties of the THF solvent in single-walled carbon nanotubes intercalated with lithium are investigated by NMR. 1H NMR experiments reveal the existence of two types of inequivalent THF solvent molecules with different chemical environments and dynamical behavior. At low temperatures THF molecules perpendicularly arranged in between adjacent SWNT presumably exhibit a restricted rotation around their dipolar axis. At higher temperatures THF molecules are isotropically rotating and diffusing along the interstitial channels of the SWNT bundles. © 2011 Elsevier B.V. All rights reserved.

Advances in chemical physics

CERN Document Server

Rice, Stuart A

2012-01-01

The Advances in Chemical Physics series-the cutting edge of research in chemical physics The Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics. This volume explores: Quantum Dynamical Resonances in Ch

Toward structural dynamics: protein motions viewed by chemical shift modulations and direct detection of C'N multiple-quantum relaxation.

Science.gov (United States)

Mori, Mirko; Kateb, Fatiha; Bodenhausen, Geoffrey; Piccioli, Mario; Abergel, Daniel

2010-03-17

Multiple quantum relaxation in proteins reveals unexpected relationships between correlated or anti-correlated conformational backbone dynamics in alpha-helices or beta-sheets. The contributions of conformational exchange to the relaxation rates of C'N coherences (i.e., double- and zero-quantum coherences involving backbone carbonyl (13)C' and neighboring amide (15)N nuclei) depend on the kinetics of slow exchange processes, as well as on the populations of the conformations and chemical shift differences of (13)C' and (15)N nuclei. The relaxation rates of C'N coherences, which reflect concerted fluctuations due to slow chemical shift modulations (CSMs), were determined by direct (13)C detection in diamagnetic and paramagnetic proteins. In well-folded proteins such as lanthanide-substituted calbindin (CaLnCb), copper,zinc superoxide dismutase (Cu,Zn SOD), and matrix metalloproteinase (MMP12), slow conformational exchange occurs along the entire backbone. Our observations demonstrate that relaxation rates of C'N coherences arising from slow backbone dynamics have positive signs (characteristic of correlated fluctuations) in beta-sheets and negative signs (characteristic of anti-correlated fluctuations) in alpha-helices. This extends the prospects of structure-dynamics relationships to slow time scales that are relevant for protein function and enzymatic activity.

Transcending national citizenship or taming it ? Ayelet Shachar’s Birthright Lottery

Directory of Open Access Journals (Sweden)

Duncan Ivison

2012-09-01

Full Text Available Recent political theory has attempted to unbundle demos and ethnos, and thus citizenship from national identity. There are two possible ways to meet this challenge: by taming the relationship between citizenship and the nation, for example, by defending a form of liberal multicultural nationalism, or by transcending it with a postnational, cosmopolitan conception of citizenship. Both strategies run up against the boundedness of democratic authority. In this paper, I argue that Shachar adresses this issue in an innovative way, but remains ultimately trapped by it. My argument has two parts. In the first one, I look at the analogy between property and citizenship on which Shachar rely to justify the obligations of wealthy states towards the global poor. I suggest that it does not work well to explain the rarity of citizenship and that the idea of taxing its value at the global level, however intuitive in liberal theory on property, could yield unexpected and non-liberal consequences. Nevertheless I also assess its merits. In the second part, I suggest that Shachar’s claim that her argument generates a legal obligation toward the global poor is not binding. It could only be so with the kind of cosmopolitan political institutions that she eschews. Thus we return where we begin.La théorie politique récente a tenté de dénouer les liens entre le demos et l’ethnos dans les sociétés libérales, ainsi que le lien entre la citoyenneté et l’identité nationale. On peut répondre à ce défi de deux manières différentes : soit en apprivoisant le lien entre la citoyenneté et la nation, par exemple, en défendant une forme de nationalisme multiculturel libéral, soit en le transcendant à l’aide d’une conception postnationale ou cosmopolitique de la citoyenneté. Ces deux stratégies présentent toutefois des difficultés du point de vue de l’autorité démocratique. Dans cet article, je soutiens que Shachar apporte une contribution

On freedom, being and transcendence: the quest for relevance in higher education

Directory of Open Access Journals (Sweden)

Catarina Antunes Gomes

Full Text Available In spite of an extreme diversity in terms of institutional designs, political environment and economic predicaments, the global landscape of higher education systems nowadays faces common trends that raise a number of perplexities and reframe the idea and the practice of the university. Those same trends compel us to analyse the university's contemporary challenges and conundrums, especially in terms of its social function and the core issue of its existence: critical thinking and intellectual freedom. Thus, central to this endeavour is questioning what critical thinking and intellectual freedom are, as well as what both imply in terms of educational practices and knowledge production. Quite beyond their market-oriented usefulness, the exercise of critical thinking and intellectual freedom might be best understood as the founda-tional condition for avoiding coercive normalisation, that is, the tools through which individuals and communities can sustain democratic control over institutions and exercise critical and conscious choices around identity matters and what futures to build. In this sense it is argued that critical thinking - itself an experience of freedom - should be translated into forms of transcendence through which historical limits imposed on individuals and communities can be challenged. The conundrum is to assess, in present-day conditions, how the university can pursue and defend critical thinking and intellectual freedom.

Human object-similarity judgments reflect and transcend the primate-IT object representation

Directory of Open Access Journals (Sweden)

Marieke eMur

2013-03-01

Full Text Available Primate inferior temporal (IT cortex is thought to contain a high-level representation of objects at the interface between vision and semantics. This suggests that the perceived similarity of real-world objects might be predicted from the IT representation. Here we show that objects that elicit similar activity patterns in human IT tend to be judged as similar by humans. The IT representation explained the human judgments better than early visual cortex, other ventral stream regions, and a range of computational models. Human similarity judgments exhibited category clusters that reflected several categorical divisions that are prevalent in the IT representation of both human and monkey, including the animate/inanimate and the face/body division. Human judgments also reflected the within-category representation of IT. However, the judgments transcended the IT representation in that they introduced additional categorical divisions. In particular, human judgments emphasized human-related additional divisions between human and nonhuman animals and between man-made and natural objects. Human IT was more similar to monkey IT than to human judgments. One interpretation is that IT has evolved visual feature detectors that distinguish between animates and inanimates and between faces and bodies because these divisions are fundamental to survival and reproduction for all primate species, and that other brain systems serve to more flexibly introduce species-dependent and evolutionarily more recent divisions.

Computational Cellular Dynamics Based on the Chemical Master Equation: A Challenge for Understanding Complexity.

Science.gov (United States)

Liang, Jie; Qian, Hong

2010-01-01

Modern molecular biology has always been a great source of inspiration for computational science. Half a century ago, the challenge from understanding macromolecular dynamics has led the way for computations to be part of the tool set to study molecular biology. Twenty-five years ago, the demand from genome science has inspired an entire generation of computer scientists with an interest in discrete mathematics to join the field that is now called bioinformatics. In this paper, we shall lay out a new mathematical theory for dynamics of biochemical reaction systems in a small volume (i.e., mesoscopic) in terms of a stochastic, discrete-state continuous-time formulation, called the chemical master equation (CME). Similar to the wavefunction in quantum mechanics, the dynamically changing probability landscape associated with the state space provides a fundamental characterization of the biochemical reaction system. The stochastic trajectories of the dynamics are best known through the simulations using the Gillespie algorithm. In contrast to the Metropolis algorithm, this Monte Carlo sampling technique does not follow a process with detailed balance. We shall show several examples how CMEs are used to model cellular biochemical systems. We shall also illustrate the computational challenges involved: multiscale phenomena, the interplay between stochasticity and nonlinearity, and how macroscopic determinism arises from mesoscopic dynamics. We point out recent advances in computing solutions to the CME, including exact solution of the steady state landscape and stochastic differential equations that offer alternatives to the Gilespie algorithm. We argue that the CME is an ideal system from which one can learn to understand "complex behavior" and complexity theory, and from which important biological insight can be gained.

Chemical Ligation and Isotope Labeling to Locate Dynamic Effects during Catalysis by Dihydrofolate Reductase.

Science.gov (United States)

Luk, Louis Y P; Ruiz-Pernía, J Javier; Adesina, Aduragbemi S; Loveridge, E Joel; Tuñón, Iñaki; Moliner, Vincent; Allemann, Rudolf K

2015-07-27

Chemical ligation has been used to alter motions in specific regions of dihydrofolate reductase from E. coli and to investigate the effects of localized motional changes on enzyme catalysis. Two isotopic hybrids were prepared; one with the mobile N-terminal segment containing heavy isotopes ((2) H, (13) C, (15) N) and the remainder of the protein with natural isotopic abundance, and the other one with only the C-terminal segment isotopically labeled. Kinetic investigations indicated that isotopic substitution of the N-terminal segment affected only a physical step of catalysis, whereas the enzyme chemistry was affected by protein motions from the C-terminal segment. QM/MM studies support the idea that dynamic effects on catalysis mostly originate from the C-terminal segment. The use of isotope hybrids provides insights into the microscopic mechanism of dynamic coupling, which is difficult to obtain with other studies, and helps define the dynamic networks of intramolecular interactions central to enzyme catalysis. © 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

Modelling of Mass Transfer Phenomena in Chemical and Biochemical Reactor Systems using Computational Fluid Dynamics

DEFF Research Database (Denmark)

Larsson, Hilde Kristina

the velocity and pressure distributions in a fluid. CFD also enables the modelling of several fluids simultaneously, e.g. gas bubbles in a liquid, as well as the presence of turbulence and dissolved chemicals in a fluid, and many other phenomena. This makes CFD an appreciated tool for studying flow structures......, mixing, and other mass transfer phenomena in chemical and biochemical reactor systems. In this project, four selected case studies are investigated in order to explore the capabilities of CFD. The selected cases are a 1 ml stirred microbioreactor, an 8 ml magnetically stirred reactor, a Rushton impeller...... and an ion-exchange reaction are also modelled and compared to experimental data. The thesis includes a comprehensive overview of the fundamentals behind a CFD software, as well as a more detailed review of the fluid dynamic phenomena investigated in this project. The momentum and continuity equations...

Energetics and dynamics in organic–inorganic halide perovskite photovoltaics and light emitters

International Nuclear Information System (INIS)

Sum, Tze Chien; Chen, Shi; Xing, Guichuan; Liu, Xinfeng; Wu, Bo

2015-01-01

The rapid transcendence of organic–inorganic metal halide perovskite solar cells to above the 20% efficiency mark has captivated the broad photovoltaic community. As the efficiency race continues unabated, it is essential that fundamental studies keep pace with these developments. Further gains in device efficiencies are expected to be increasingly arduous and harder to come by. The key to driving the perovskite solar cell efficiencies towards their Shockley–Queisser limit is through a clear understanding of the interfacial energetics and dynamics between perovskites and other functional materials in nanostructured- and heterojunction-type devices. In this review, we focus on the current progress in basic characterization studies to elucidate the interfacial energetics (energy-level alignment and band bending) and dynamical processes (from the ultrafast to the ultraslow) in organic–inorganic metal halide perovskite photovoltaics and light emitters. Major findings from these studies will be distilled. Open questions and scientific challenges will also be highlighted. (topical review)

Dynamics of liquids, molecules, and proteins measured with ultrafast 2D IR vibrational echo chemical exchange spectroscopy.

Science.gov (United States)

Fayer, M D

2009-01-01

A wide variety of molecular systems undergo fast structural changes under thermal equilibrium conditions. Such transformations are involved in a vast array of chemical problems. Experimentally measuring equilibrium dynamics is a challenging problem that is at the forefront of chemical research. This review describes ultrafast 2D IR vibrational echo chemical exchange experiments and applies them to several types of molecular systems. The formation and dissociation of organic solute-solvent complexes are directly observed. The dissociation times of 13 complexes, ranging from 4 ps to 140 ps, are shown to obey a relationship that depends on the complex's formation enthalpy. The rate of rotational gauche-trans isomerization around a carbon-carbon single bond is determined for a substituted ethane at room temperature in a low viscosity solvent. The results are used to obtain an approximate isomerization rate for ethane. Finally, the time dependence of a well-defined single structural transformation of a protein is measured.

Global Controllability of Chemical Reactions

OpenAIRE

Drexler, Dániel András; Tóth, János

2015-01-01

Controllability of chemical reactions is an important problem in chemical engineering science. In control theory, analysis of the controllability of linear systems is well-founded, however the dynamics of chemical reactions is usually nonlinear. Global controllability properties of chemical reactions are analyzed here based on the Lie-algebra of the vector fields associated to elementary reactions. A chemical reaction is controllable almost everywhere if all the reaction rate coefficients can...

POETICS OF TRANSCENDENCE: STYLISTIC REDUCTION AS A TOOL FOR REPRESENTATION OF SACRED MEANINGS

Directory of Open Access Journals (Sweden)

Elena Brazgovskaya

2016-10-01

Full Text Available The main direction of the work is connected to the representation of abstract (transcendent objects in music and literature. The article analyses "Cantus in Memoriam Benjamin Britten" by Arvo Pärt and some poems of Czesław Miłosz. The metaphysical dimension of reality involves forms and things, existing beyond the boundaries of empirical perception and, at first sight, beyond the descriptive practices. Abstract objects are available in intellectual experience, but culture must transform them into a symbolic form. As a rule, it is connected to the practice of art minimalism. The essence of minimalism is the reduction of number of stylistic tools and “purification” the perception from the visual / auditory images (not a mimetic use of language. For the representation of the sacred Pärt uses only mensural canon form, scale and chord. These “characters” are deprived of descriptive function, but have symbolic potential (canon as a sign of stopped time, the eternal return. The distinctive feature of the Miłoszʼs style is the pursuit to “clean” the signs (indexical and symbolic. There is the reverse side of language distillation: the rejection of the subjective position, emotional experience, the distance between the person and the object of representation.

A time for psycho-spiritual transcendence: The experiences of Iranian women of pain during childbirth.

Science.gov (United States)

Taghizdeh, Z; Ebadi, A; Dehghani, M; Gharacheh, M; Yadollahi, P

2017-12-01

The description of women's experiences of childbirth improves our understandings of the nature of childbirth, women's suffering and pain during childbirth. This study aimed to explore women's experiences of pain during childbirth. A qualitative study was conducted using a conventional content analysis method proposed by Graneheim and Lundman (2004). In-depth face to face semi-structured interviews were held with 17 women who met inclusion criteria for participation in this study. The women's experiences of pain during childbirth was described as 'a time for psycho-spiritual transcendence'. Categories developed during the data analysis were 'conflicting emotions towards pain', 'new insight towards labor pain', 'self-actualization' and 'spiritual development'. Most participants had positive experiences and attitudes towards pain during childbirth influenced by cultural, context and religious factors. According to this study, 'transcendental progression' was an eminent feeling that created positive inner feelings along with self-actualization in women. This provides a new insight on labor pain and helps healthcare providers understand the effect of pain during childbirth on women's spiritual, mental and psychological needs. Copyright © 2017. Published by Elsevier Ltd.

A differential equation for Lerch's transcendent and associated symmetric operators in Hilbert space

International Nuclear Information System (INIS)

Kaplitskii, V M

2014-01-01

The function Ψ(x,y,s)=e iy Φ(−e iy ,s,x), where Φ(z,s,v) is Lerch's transcendent, satisfies the following two-dimensional formally self-adjoint second-order hyperbolic differential equation, where s=1/2+iλ. The corresponding differential expression determines a densely defined symmetric operator (the minimal operator) on the Hilbert space L 2 (Π), where Π=(0,1)×(0,2π). We obtain a description of the domains of definition of some symmetric extensions of the minimal operator. We show that formal solutions of the eigenvalue problem for these symmetric extensions are represented by functional series whose structure resembles that of the Fourier series of Ψ(x,y,s). We discuss sufficient conditions for these formal solutions to be eigenfunctions of the resulting symmetric differential operators. We also demonstrate a close relationship between the spectral properties of these symmetric differential operators and the distribution of the zeros of some special analytic functions analogous to the Riemann zeta function. Bibliography: 15 titles

Self-transcending meditation is good for mental health: why this should be the case.

Science.gov (United States)

Hankey, Alex; Shetkar, Rashmi

2016-06-01

A simple theory of health has recently been proposed: while poor quality regulation corresponds to poor quality health so that improving regulation should improve health, optimal regulation optimizes function and optimizes health. Examining the term 'optimal regulation' in biological systems leads to a straightforward definition in terms of 'criticality' in complexity biology, a concept that seems to apply universally throughout biology. Criticality maximizes information processing and sensitivity of response to external stimuli, and for these reasons may be held to optimize regulation. In this way a definition of health has been given in terms of regulation, a scientific concept, which ties into detailed properties of complex systems, including brain cortices, and mental health. Models of experience and meditation built on complexity also point to criticality: it represents the condition making self-awareness possible, and is strengthened by meditation practices leading to the state of pure consciousness-the content-free state of mind in deep meditation. From this it follows that healthy function of the brain cortex, its sensitivity,y and consistency of response to external challenges should improve by practicing techniques leading to content-free awareness-transcending the original focus introduced during practice. Evidence for this is reviewed.

Empatia e Transcendência: Reflexões sobre o Sistema Filosófico de Quine

Directory of Open Access Journals (Sweden)

Vera Vidal

2003-12-01

Full Text Available The aim of this paper is to show some of my contributions to the exegesis of Quine’s philosophy, emphasizing the role played by notions such as empathy and transcendence in his philosophical system. I hold that Quine is a rigorous systematic philosopher, and that in order to understand each one of his theses and critiques we need to analyze them within the totality of his philosophical investigations. I believe that his system derives from what we call his epistemological project and that all his philosophical theses are founded in his theory of language learning. I also maintain that Quine’s philosophy shows a very strong pragmatic aspect more closely related to Wittgenstein’s tradition and that one of speech acts theorists than to the Skinnerian tradition with which Quine is often associated. In addition I believe that the overall position of his theses has been presented in Word and Object, and that all his subsequent works served to clarify or complement his ideas, not to change them. Thus, I do not agree with those who argue that Quine changed his philosophical position in the course of time.

Hot spot formation and chemical reaction initiation in shocked HMX crystals with nanovoids: a large-scale reactive molecular dynamics study.

Science.gov (United States)

Zhou, Tingting; Lou, Jianfeng; Zhang, Yangeng; Song, Huajie; Huang, Fenglei

2016-07-14

We report million-atom reactive molecular dynamic simulations of shock initiation of β-cyclotetramethylene tetranitramine (β-HMX) single crystals containing nanometer-scale spherical voids. Shock induced void collapse and subsequent hot spot formation as well as chemical reaction initiation are observed which depend on the void size and impact strength. For an impact velocity of 1 km s(-1) and a void radius of 4 nm, the void collapse process includes three stages; the dominant mechanism is the convergence of upstream molecules toward the centerline and the downstream surface of the void forming flowing molecules. Hot spot formation also undergoes three stages, and the principal mechanism is kinetic energy transforming to thermal energy due to the collision of flowing molecules on the downstream surface. The high temperature of the hot spot initiates a local chemical reaction, and the breakage of the N-NO2 bond plays the key role in the initial reaction mechanism. The impact strength and void size have noticeable effects on the shock dynamical process, resulting in a variation of the predominant mechanisms leading to void collapse and hot spot formation. Larger voids or stronger shocks result in more intense hot spots and, thus, more violent chemical reactions, promoting more reaction channels and generating more reaction products in a shorter duration. The reaction products are mainly concentrated in the developed hot spot, indicating that the chemical reactivity of the hmx crystal is greatly enhanced by void collapse. The detailed information derived from this study can aid a thorough understanding of the role of void collapse in hot spot formation and the chemical reaction initiation of explosives.

Water dynamics of Ser-His-Glu-Cys-Asn powder and effects of moisture absorption on its chemical properties.

Science.gov (United States)

Lin, Songyi; Xue, Peiyu; Yang, Shuailing; Li, Xingfang; Dong, Xiuping; Chen, Feng

2017-08-01

This study has elucidated moisture dynamics in the soybean peptide, Ser-His-Glu-Cys-Asn (SHECN) powder by using dynamic vapor sorption (DVS) and nuclear magnetic resonance (NMR). We also tried to investigate the effects of moisture absorption on the biological activity and chemical properties of SHECN with some effective methods such as mid-infrared (MIR) spectroscopy and gas chromatography-mass spectrometry (GC-MS). DVS results showed that the moisture absorption of SHECN could reach a maximum of 33%, and the SHECN powder after synthesis actually existed in a trihydrate state of SHECN.3H 2 O. Low-field NMR revealed that three water proportions including strong combined water, binding water and bulk water were involved in SHECN moisture absorption and absored water dominantly existed in the form of combined water. Magnetic resonance imaging (MRI) and MIR spectroscopy results indicated that moisture absorption could change the morphology and structure of SHECN. After moisture absorption at 50% and 75% relative humidity, 19 volatiles were identified by GC-MS analysis. Additionally, this study showed that a part of reductive groups in SHECN was oxidized and its antioxidant ability declined significantly (P moisture absorption. Water absorbed into SHECN powder can significantly change its microstructure and cause its activity to decrease. We must prevent SHECN from absorbing moisture during storage because the water can accelerate the oxidation of samples and promote microbial reactions. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Dynamic behaviors of chemical concepts in density functional theory such as frontier orbitals (HOMO/LUMO), chemical potential, hardness, and electrophilicity index have been investigated in this work in the context of Bohn-Oppenheimer quantum molecular dynamics in association with molecular conformation changes.

The modelling of dynamic chemical state of paper machine unit operations; Dynaamisen kemiallisen tilan mallintaminen paperikoneen yksikkoeoperaatioissa - MPKT 04

Energy Technology Data Exchange (ETDEWEB)

Ylen, J.P.; Jutila, P. [Helsinki Univ. of Technology, Otaniemi (Finland)

1998-12-31

The chemical state of paper mass is considered to be a key factor to the smooth operation of the paper machine. There are simulators that have been developed either for dynamic energy and mass balances or for static chemical phenomena, but the combination of these is not a straight forward task. Control Engineering Laboratory of Helsinki University of Technology has studied the paper machine wet end phenomena with the emphasis on pH-modelling. VTT (Technical Research Centre of Finland) Process Physics has used thermodynamical modelling successfully in e.g. Bleaching processes. In this research the different approaches are combined in order to get reliable dynamical models and modelling procedures for various unit operations. A flexible pilot process will be constructed and different materials will be processed starting from simple inorganic substances (e.g. Calcium carbonate and distilled water) working towards more complex masses (thick pulp with process waters and various reagents). The pilot process is well instrumented with ion selective electrodes, total calcium analysator and all basic measurements. (orig.)

The modelling of dynamic chemical state of paper machine unit operations; Dynaamisen kemiallisen tilan mallintaminen paperikoneen yksikkoeoperaatioissa - MPKT 04

Energy Technology Data Exchange (ETDEWEB)

Ylen, J P; Jutila, P [Helsinki Univ. of Technology, Otaniemi (Finland)

1999-12-31

The chemical state of paper mass is considered to be a key factor to the smooth operation of the paper machine. There are simulators that have been developed either for dynamic energy and mass balances or for static chemical phenomena, but the combination of these is not a straight forward task. Control Engineering Laboratory of Helsinki University of Technology has studied the paper machine wet end phenomena with the emphasis on pH-modelling. VTT (Technical Research Centre of Finland) Process Physics has used thermodynamical modelling successfully in e.g. Bleaching processes. In this research the different approaches are combined in order to get reliable dynamical models and modelling procedures for various unit operations. A flexible pilot process will be constructed and different materials will be processed starting from simple inorganic substances (e.g. Calcium carbonate and distilled water) working towards more complex masses (thick pulp with process waters and various reagents). The pilot process is well instrumented with ion selective electrodes, total calcium analysator and all basic measurements. (orig.)

An automated method to find transition states using chemical dynamics simulations.

Science.gov (United States)

Martínez-Núñez, Emilio

2015-02-05

A procedure to automatically find the transition states (TSs) of a molecular system (MS) is proposed. It has two components: high-energy chemical dynamics simulations (CDS), and an algorithm that analyzes the geometries along the trajectories to find reactive pathways. Two levels of electronic structure calculations are involved: a low level (LL) is used to integrate the trajectories and also to optimize the TSs, and a higher level (HL) is used to reoptimize the structures. The method has been tested in three MSs: formaldehyde, formic acid (FA), and vinyl cyanide (VC), using MOPAC2012 and Gaussian09 to run the LL and HL calculations, respectively. Both the efficacy and efficiency of the method are very good, with around 15 TS structures optimized every 10 trajectories, which gives a total of 7, 12, and 83 TSs for formaldehyde, FA, and VC, respectively. The use of CDS makes it a powerful tool to unveil possible nonstatistical behavior of the system under study. © 2014 Wiley Periodicals, Inc.

Model study of the impacts of emissions, chemical and dynamical processes on the CO variability in the tropical upper troposphere and lower stratosphere

Directory of Open Access Journals (Sweden)

Chunxiao Wang

2015-07-01

Full Text Available The Whole Atmosphere Community Climate Model (WACCM is used to investigate the relative importance of CO emissions, chemical and dynamical processes on temporal variations of CO in the tropical upper troposphere (UT and the lower stratosphere (LS. The semi-annual oscillation (SAO in the tropical UT and the annual oscillation (AO in the tropical LS detected in the MLS CO observations can be well captured by the model. The model simulations reveal that the CO surface emissions explain most of the SAO signals in the tropical UT, with the remainder being attributed to dynamical and chemical processes. The CO AO in the LS primarily results from combined effects of dynamical and chemical processes while the dynamical and chemical processes make opposite contributions to the CO AO signals, consistent with the previous findings. Our analysis further reveals that CO surface emissions tend to weaken the amplitude of the CO annual cycle in the tropical LS, while the annual variations in the meridional component of the Brewer–Dobson (BD circulation can amplify the annual variations of CO above 30 hPa. The model simulations also indicate that the CO annual cycle in the LS has a mixed behaviour with the annual variations of tropical upwelling reflected in CO between ~70 and ~50 hPa and a standard tape-recorder signal above 50 hPa. Moreover, the AO signals of CO exist up to 10 hPa when the chemical processes are switched off. The temporal and spatial variations of CO in the UT and near the tropopause are mainly driven by the upward transport of CO by tropical deep convection and the Asian summer monsoon circulation. In the early stage of the South Asian summer monsoon over the Bay of Bengal and the South China in the late spring and early summer, the transport of the CO surface emissions over Southeast Asia by the South Asian summer monsoon leads to an increase in the tropical CO, but the horizontal transport from the extratropics into the tropics (termed in

Rayleigh-type parametric chemical oscillation

Energy Technology Data Exchange (ETDEWEB)

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

2015-09-28

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

Rayleigh-type parametric chemical oscillation.

Science.gov (United States)

Ghosh, Shyamolina; Ray, Deb Shankar

2015-09-28

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

Dynamics-based selective 2D 1H/1H chemical shift correlation spectroscopy under ultrafast MAS conditions

Science.gov (United States)

Zhang, Rongchun; Ramamoorthy, Ayyalusamy

2015-05-01

Dynamics plays important roles in determining the physical, chemical, and functional properties of a variety of chemical and biological materials. However, a material (such as a polymer) generally has mobile and rigid regions in order to have high strength and toughness at the same time. Therefore, it is difficult to measure the role of mobile phase without being affected by the rigid components. Herein, we propose a highly sensitive solid-state NMR approach that utilizes a dipolar-coupling based filter (composed of 12 equally spaced 90° RF pulses) to selectively measure the correlation of 1H chemical shifts from the mobile regions of a material. It is interesting to find that the rotor-synchronized dipolar filter strength decreases with increasing inter-pulse delay between the 90° pulses, whereas the dipolar filter strength increases with increasing inter-pulse delay under static conditions. In this study, we also demonstrate the unique advantages of proton-detection under ultrafast magic-angle-spinning conditions to enhance the spectral resolution and sensitivity for studies on small molecules as well as multi-phase polymers. Our results further demonstrate the use of finite-pulse radio-frequency driven recoupling pulse sequence to efficiently recouple weak proton-proton dipolar couplings in the dynamic regions of a molecule and to facilitate the fast acquisition of 1H/1H correlation spectrum compared to the traditional 2D NOESY (Nuclear Overhauser effect spectroscopy) experiment. We believe that the proposed approach is beneficial to study mobile components in multi-phase systems, such as block copolymers, polymer blends, nanocomposites, heterogeneous amyloid mixture of oligomers and fibers, and other materials.

Dynamics-based selective 2D 1H/1H chemical shift correlation spectroscopy under ultrafast MAS conditions

International Nuclear Information System (INIS)

Zhang, Rongchun; Ramamoorthy, Ayyalusamy

2015-01-01

Dynamics plays important roles in determining the physical, chemical, and functional properties of a variety of chemical and biological materials. However, a material (such as a polymer) generally has mobile and rigid regions in order to have high strength and toughness at the same time. Therefore, it is difficult to measure the role of mobile phase without being affected by the rigid components. Herein, we propose a highly sensitive solid-state NMR approach that utilizes a dipolar-coupling based filter (composed of 12 equally spaced 90° RF pulses) to selectively measure the correlation of 1 H chemical shifts from the mobile regions of a material. It is interesting to find that the rotor-synchronized dipolar filter strength decreases with increasing inter-pulse delay between the 90° pulses, whereas the dipolar filter strength increases with increasing inter-pulse delay under static conditions. In this study, we also demonstrate the unique advantages of proton-detection under ultrafast magic-angle-spinning conditions to enhance the spectral resolution and sensitivity for studies on small molecules as well as multi-phase polymers. Our results further demonstrate the use of finite-pulse radio-frequency driven recoupling pulse sequence to efficiently recouple weak proton-proton dipolar couplings in the dynamic regions of a molecule and to facilitate the fast acquisition of 1 H/ 1 H correlation spectrum compared to the traditional 2D NOESY (Nuclear Overhauser effect spectroscopy) experiment. We believe that the proposed approach is beneficial to study mobile components in multi-phase systems, such as block copolymers, polymer blends, nanocomposites, heterogeneous amyloid mixture of oligomers and fibers, and other materials

Harnessing complex emergent metaphors for effective communication in palliative care: a multimodal perceptual analysis of hospice patients' reports of transcendence experiences.

Science.gov (United States)

Arnold, Bruce L; Lloyd, Linda S

2014-05-01

Terminally ill patients can have unexpected, enigmatic, and profound cognitive shifts that significantly alter their perception of themselves, thereby eliminating their fear of death and dying. However, there are no systematic studies into these remarkable yet ineffable transcendence experiences. They therefore remain easily overlooked or viewed as isolated anomalies and therefore excluded from quality-of-life patient considerations. We use a multimodal methodology for identifying the prevalence and thematic properties of complex emergent metaphors patients use to report these experiences. Although previous research has pioneered the importance of understanding conventional or primary metaphors at the end of life, our findings indicate the considerable potential of more complex metaphors for reducing barriers to effective communication in palliative care.

Design of multi-phase dynamic chemical networks

Science.gov (United States)

Chen, Chenrui; Tan, Junjun; Hsieh, Ming-Chien; Pan, Ting; Goodwin, Jay T.; Mehta, Anil K.; Grover, Martha A.; Lynn, David G.

2017-08-01

Template-directed polymerization reactions enable the accurate storage and processing of nature's biopolymer information. This mutualistic relationship of nucleic acids and proteins, a network known as life's central dogma, is now marvellously complex, and the progressive steps necessary for creating the initial sequence and chain-length-specific polymer templates are lost to time. Here we design and construct dynamic polymerization networks that exploit metastable prion cross-β phases. Mixed-phase environments have been used for constructing synthetic polymers, but these dynamic phases emerge naturally from the growing peptide oligomers and create environments suitable both to nucleate assembly and select for ordered templates. The resulting templates direct the amplification of a phase containing only chain-length-specific peptide-like oligomers. Such multi-phase biopolymer dynamics reveal pathways for the emergence, self-selection and amplification of chain-length- and possibly sequence-specific biopolymers.

Partial chemical equilibrium in fluid dynamics

International Nuclear Information System (INIS)

Ramshaw, J.D.

1980-01-01

An analysis is given for the flow of a multicomponent fluid in which an arbitrary number of chemical reactions may occur, some of which are in equilibrium while the others proceed kinetically. The primitive equations describing this situation are inconvenient to use because the progress rates omega-dot/sub s/ for the equilibrium reactions are determined implicitly by the associated equilibrium constraint conditions. Two alternative equivalent equation systems that are more pleasant to deal with are derived. In the first system, the omega-dot/sub s/ are eliminated by replacing the transport equations for the chemical species involved in the equilibrium reactions with transport equations for the basic components of which these species are composed. The second system retains the usual species transport equations, but eliminates the nonlinear algebraic equilibrium constraint conditions by deriving an explicit expression for the omega-dot/sub s/. Both systems are specialized to the case of an ideal gas mixture. Considerations involved in solving these equation systems numerically are discussed briefly

Population dynamics of earthworms in relation to soil physico-chemical parameters in agroforestry systems of Mizoram, India.

Science.gov (United States)

Lalthanzara, H; Ramanujam, S N; Jha, L K

2011-09-01

Earthworm population dynamics was studied in two agroforestry systems in the tropical hilly terrain of Mizoram, north-east India, over a period of 24 months, from July 2002 to June 2004. Two sites of agroforestry situated at Sakawrtuichhun (SKT) and Pachhunga University College (PUC) campus, Aizawl, having pineapple as the main crop, were selected for detail studies on population dynamics. Five of the total twelve species of earthworm reported from the state were recorded in the study sites. The density of earthworm ranged from 6 to 243 ind.m(-2) and biomass from 3.2 - 677.64 g.m(-2) in SKT. Comparatively the density and biomass in PUC, which is at relatively higher altitude were lowerwith a range of 0 to 176 ind.m(-2) and biomass from 0 - 391.36 g.m(-2) respectively. Population dynamics of earthworm was significantly correlated with rainfall and physical characters of the soil. Earthworm biomass was significantly affected by rainfall and moisture content of the soil. The influence of chemical factors was relatively less.

Characterization of chemical interactions during chemical mechanical polishing (CMP) of copper

Science.gov (United States)

Lee, Seung-Mahn

2003-10-01

Chemical mechanical polishing (CMP) has received much attention as an unique technique to provide a wafer level planarization in semiconductor manufacturing. However, despite the extensive use of CMP, it still remains one of the least understood areas in semiconductor processing. The lack of the fundamental understanding is a significant barrier to further advancements in CMP technology. One critical aspect of metal CMP is the formation of a thin surface layer on the metal surface. The formation and removal of this layer controls all the aspects of the CMP process, including removal rate, surface finish, etc. In this dissertation, we focus on the characterization of the formation and removal of the thin surface layer on the copper surface. The formation dynamics was investigated using static and dynamic electrochemical techniques, including potentiodynamic scans and chronoamperometry. The results were validated using XPS measurements. The mechanical properties of the surface layer were investigated using nanoindentation measurements. The electrochemical investigation showed that the thickness of the surface layer is controlled by the chemicals such as an oxidizer (hydrogen peroxide), a corrosion inhibitor (benzotriazole), a complexing agent (citric acid), and their concentrations. The dynamic electrochemical measurements indicated that the initial layer formation kinetics is unaffected by the corrosion inhibitors. The passivation due to the corrosion inhibitor becomes important only on large time scales (>200 millisecond). The porosity and the density of the chemically modified surface layer can be affected by additives of other chemicals such as citric acid. An optimum density of the surface layer is required for high polishing rate while at the same time maintaining a high degree of surface finish. Nanoindentation measurements indicated that the mechanical properties of the surface layer are strongly dependent on the chemical additives in the slurry. The CMP

Chemical Control for Host-Parasitoid Model within the Parasitism Season and Its Complex Dynamics

Directory of Open Access Journals (Sweden)

Tao Wang

2016-01-01

Full Text Available In the present paper, we develop a host-parasitoid model with Holling type II functional response function and chemical control, which can be applied at any time of each parasitism season or pest generation, and focus on addressing the importance of the timing of application pesticide during the parasitism season or pest generation in successful pest control. Firstly, the existence and stability of both the host and parasitoid populations extinction equilibrium and parasitoid-free equilibrium have been investigated. Secondly, the effects of key parameters on the threshold conditions have been discussed in more detail, which shows the importance of pesticide application times on the pest control. Thirdly, the complex dynamics including multiple attractors coexistence, chaotic behavior, and initial sensitivity have been studied by using numerical bifurcation analyses. Finally, the uncertainty and sensitivity of all the parameters on the solutions of both the host and parasitoid populations are investigated, which can help us to determine the key parameters in designing the pest control strategy. The present research can help us to further understand the importance of timings of pesticide application in the pest control and to improve the classical chemical control and to make management decisions.

Molecular-dynamics study of amorphization by introduction of chemical disorder in crystalline NiZr2

International Nuclear Information System (INIS)

Massobrio, C.; Pontikis, V.; Martin, G.

1990-01-01

By means of constant-temperature, constant-pressure molecular dynamics, we investigate the crystal-to-amorphous transformation of the intermetallic alloy NiZr 2 resulting from the introduction of antisite defects. We constructed an n-body potential in the framework of the second-moment approximation of the tight-binding description of the electronic density of states. This modeling of the interatomic forces is successful in reproducing both static and thermodynamic properties of the real material. The imposition of chemical disorder quantified by the appropriate value of the long-range-order parameter, S, engenders a volume expansion followed by relaxation to a stationary state characterized by lower density and higher potential energy. The behavior of the pair distribution functions, g(r), reveals that amorphization takes place for values of S≤0.6, the corresponding volume expansion being of the order of 2%. Moreover the thermodynamic states obtained by chemical destabilization and rapid quenching from the liquid state are nearly identical. On the time scale of our simulations (10 -10 s), no detectable long-range diffusion of either species follows the introduction of chemical disorder. Some relevant features of the pair distribution functions (first and second peak positions, number of nearest neighbors) are in good agreement with those obtained experimentally from amorphous NiZr 2 samples generated by rapid quenching

Sustainable rural learning ecologies- a prolegomenon traversing transcendence of discursive notions of sustainability, social justice, development and food sovereignty

Directory of Open Access Journals (Sweden)

Dipane Hlalele

2013-12-01

Full Text Available This paper contributes, through traversing contested notions of sustainability, social justice, development and food sovereignty, to discourses around creation of sustainable rural learning ecologies. There has always been at least in the realm of scientific discourse, an attempt to dissociate the natural or physical environment from the social and human environment. This trend did not only affect the two spheres of existence only. It is further imbued and spawned fragmented and pervasive terminology, practices and human thought. Drawing from the ‘creating sustainable rural learning ecologies’ research project that commenced in 2011, I challenge and contest the use of such discourses and argue for the transcendence of such. This would, in my opinion, create space for harmonious and fluid co-existence between nature and humanity, such that the contribution of learning practices exudes and expedites sustainability in rural ecologies.

Personality and intelligence: persistence, not self-directedness, cooperativeness or self-transcendence, is related to twins’ cognitive abilities

Directory of Open Access Journals (Sweden)

Fariba Mousavi

2015-08-01

Full Text Available Background. A person-centered approach focusing on the interaction of an individual’s temperament-character-life events is essential in the path of individuals’ well-being. In this context, three character traits, Self-directedness (e.g., self-acceptance, self-control, goal-directed behavior, Cooperativeness (e.g., social affiliation, social tolerance, empathy and helpfulness and Self-transcendence (e.g., spiritual acceptance, transpersonal identification, measured using Cloninger’s model of personality are suggested to help the individual to regulate and resolve the conflicts derived from her/his temperament combinations as a reaction to life events. However, if character is related to the individual’s cognitive ability, then this association might limit any intervention that focuses on character development. We used data from the Child and Adolescent Twin Study in Sweden (CATSS to investigate the relationship between personality and cognitive ability.Method. The sample consisted of 370 15-year-old twins (159 girls/211 boys, 192 of whom screen-positive with various types of mental health problems. We used the Temperament and Character Inventory to measure personality and the Wechsler Intelligence Scales for Children (WISC-IV to measure intelligence. The relationship was investigated using correlation analyses using random-selected twins from each dyad and separately for monozygotic and dizygotic twins. Additional analyses investigated the genetic and environmental effects on personality and cognitive ability in this specific sample.Results. There were no significant correlations between the WISC-IV indices and any of the character traits (i.e., Self-directedness, Cooperativeness, and Self-transcendence. Persistence was significantly related, if weak, to four WISC-IV indices: Verbal Comprehension, Perceptual Reasoning, Working Memory, and the Full WISC-IV Scale. Post-hoc cross-twin/cross-trait analyses showed that the Persistence

Personality and intelligence: persistence, not self-directedness, cooperativeness or self-transcendence, is related to twins' cognitive abilities.

Science.gov (United States)

Mousavi, Fariba; Rozsa, Sandor; Nilsson, Thomas; Archer, Trevor; Anckarsäter, Henrik; Garcia, Danilo

2015-01-01

Background. A person-centered approach focusing on the interaction of an individual's temperament-character-life events is essential in the path of individuals' well-being. In this context, three character traits, Self-directedness (e.g., self-acceptance, self-control, goal-directed behavior), Cooperativeness (e.g., social affiliation, social tolerance, empathy and helpfulness) and Self-transcendence (e.g., spiritual acceptance, transpersonal identification), measured using Cloninger's model of personality are suggested to help the individual to regulate and resolve the conflicts derived from her/his temperament combinations as a reaction to life events. However, if character is related to the individual's cognitive ability, then this association might limit any intervention that focuses on character development. We used data from the Child and Adolescent Twin Study in Sweden (CATSS) to investigate the relationship between personality and cognitive ability. Method. The sample consisted of 370 15-year-old twins (159 girls/211 boys), 192 of whom screen-positive with various types of mental health problems. We used the Temperament and Character Inventory to measure personality and the Wechsler Intelligence Scales for Children (WISC-IV) to measure intelligence. The relationship was investigated using correlation analyses using random-selected twins from each dyad and separately for monozygotic and dizygotic twins. Additional analyses investigated the genetic and environmental effects on personality and cognitive ability in this specific sample. Results. There were no significant correlations between the WISC-IV indices and any of the character traits (i.e., Self-directedness, Cooperativeness, and Self-transcendence). Persistence was significantly related, if weak, to four WISC-IV indices: Verbal Comprehension, Perceptual Reasoning, Working Memory, and the Full WISC-IV Scale. Post-hoc cross-twin/cross-trait analyses showed that the Persistence-cognitive ability

Personality and intelligence: persistence, not self-directedness, cooperativeness or self-transcendence, is related to twins’ cognitive abilities

Science.gov (United States)

Mousavi, Fariba; Rozsa, Sandor; Nilsson, Thomas; Archer, Trevor; Anckarsäter, Henrik

2015-01-01

Background. A person-centered approach focusing on the interaction of an individual’s temperament-character-life events is essential in the path of individuals’ well-being. In this context, three character traits, Self-directedness (e.g., self-acceptance, self-control, goal-directed behavior), Cooperativeness (e.g., social affiliation, social tolerance, empathy and helpfulness) and Self-transcendence (e.g., spiritual acceptance, transpersonal identification), measured using Cloninger’s model of personality are suggested to help the individual to regulate and resolve the conflicts derived from her/his temperament combinations as a reaction to life events. However, if character is related to the individual’s cognitive ability, then this association might limit any intervention that focuses on character development. We used data from the Child and Adolescent Twin Study in Sweden (CATSS) to investigate the relationship between personality and cognitive ability. Method. The sample consisted of 370 15-year-old twins (159 girls/211 boys), 192 of whom screen-positive with various types of mental health problems. We used the Temperament and Character Inventory to measure personality and the Wechsler Intelligence Scales for Children (WISC-IV) to measure intelligence. The relationship was investigated using correlation analyses using random-selected twins from each dyad and separately for monozygotic and dizygotic twins. Additional analyses investigated the genetic and environmental effects on personality and cognitive ability in this specific sample. Results. There were no significant correlations between the WISC-IV indices and any of the character traits (i.e., Self-directedness, Cooperativeness, and Self-transcendence). Persistence was significantly related, if weak, to four WISC-IV indices: Verbal Comprehension, Perceptual Reasoning, Working Memory, and the Full WISC-IV Scale. Post-hoc cross-twin/cross-trait analyses showed that the Persistence-cognitive ability

Computer simulation of chemical nucleation

International Nuclear Information System (INIS)

Turner, J.S.

1979-01-01

The problem of nucleation at chemical instabilities is investigated by means of microscopic computer simulation. The first-order transition of interest involves a new kind of nucleation arising from chemical transformations rather than physical forces. Here it is the chemical state of matter, and not matter itself, which is spatially localized to form the nucleus for transition between different chemical states. First, the concepts of chemical instability, nonequilibrium phase transition, and dissipative structure are reviewed briefly. Then recently developed methods of reactive molecular dynamics are used to study chemical nucleation in a simple model chemical reactions. Finally, the connection of these studies to nucleation and condensation processes involving physical and chemical interactions is explored. (orig.)

Butschli Dynamic Droplet System

DEFF Research Database (Denmark)

Armstrong, R.; Hanczyc, M.

2013-01-01

Dynamical oil-water systems such as droplets display lifelike properties and may lend themselves to chemical programming to perform useful work, specifically with respect to the built environment. We present Butschli water-in-oil droplets as a model for further investigation into the development...... reconstructed the Butschli system and observed its life span under a light microscope, observing chemical patterns and droplet behaviors in nearly three hundred replicate experiments. Self-organizing patterns were observed, and during this dynamic, embodied phase the droplets provided a means of introducing...... temporal and spatial order in the system with the potential for chemical programmability. The authors propose that the discrete formation of dynamic droplets, characterized by their lifelike behavior patterns, during a variable window of time (from 30 s to 30 min after the addition of alkaline water...

Contact Angle and Adhesion Dynamics and Hysteresis on Molecularly Smooth Chemically Homogeneous Surfaces.

Science.gov (United States)

Chen, Szu-Ying; Kaufman, Yair; Schrader, Alex M; Seo, Dongjin; Lee, Dong Woog; Page, Steven H; Koenig, Peter H; Isaacs, Sandra; Gizaw, Yonas; Israelachvili, Jacob N

2017-09-26

Measuring truly equilibrium adhesion energies or contact angles to obtain the thermodynamic values is experimentally difficult because it requires loading/unloading or advancing/receding boundaries to be measured at rates that can be slower than 1 nm/s. We have measured advancing-receding contact angles and loading-unloading adhesion energies for various systems and geometries involving molecularly smooth and chemically homogeneous surfaces moving at different but steady velocities in both directions, ±V, focusing on the thermodynamic limit of ±V → 0. We have used the Bell Theory (1978) to derive expressions for the dynamic (velocity-dependent) adhesion energies and contact angles suitable for both (i) dynamic adhesion measurements using the classic Johnson-Kendall-Roberts (JKR, 1971) theory of "contact mechanics" and (ii) dynamic contact angle hysteresis measurements of both rolling droplets and syringe-controlled (sessile) droplets on various surfaces. We present our results for systems that exhibited both steady and varying velocities from V ≈ 10 mm/s to 1 nm/s, where in all cases but one, the advancing (V > 0) and receding (V contact angles converged toward the same theoretical (thermodynamic) values as V → 0. Our equations for the dynamic contact angles are similar to the classic equations of Blake & Haynes (1969) and fitted the experimental adhesion data equally well over the range of velocities studied, although with somewhat different fitting parameters for the characteristic molecular length/dimension or area and characteristic bond formation/rupture lifetime or velocity. Our theoretical and experimental methods and results unify previous kinetic theories of adhesion and contact angle hysteresis and offer new experimental methods for testing kinetic models in the thermodynamic, quasi-static, limit. Our analyses are limited to kinetic effects only, and we conclude that hydrodynamic, i.e., viscous, and inertial effects do not play a role at the

Chemical and Microbial Dynamics during Composting of Herbal Pharmaceutical Industrial Waste

Directory of Open Access Journals (Sweden)

Farhan Zameer

2010-01-01

Full Text Available A study was performed to analyze the dynamics of chemical, biochemical and microbial parameters during composting of herbal pharmaceutical waste. All the parameters were analyzed at three different intervals of composting (1st, 15th and 60th days. Temperature of the compost pile was initially high (46.2 °C and on 60th day it dropped to 33.3 °C. The pH of the sample was initially acidic (2.39 and with the progress of decomposition gradually changed to neutrality (7.55. Electrical conductivity (EC value was high (3.8 mS during last day of composting compared to other stages. The activity of degradative enzymes namely amylase, invertase and urease were initially high (4.1, 4.79 mg of glucose/g/h and 0.19 mg of ammonia/g/h respectively while it decreased with composting. The beneficial microbial load was initially low and very high at the last stages of decomposition. The bioassay studies using compost extracts revealed that the 60th day old sample was not phytotoxic in nature.

Dynamics of chemical elements in the fermentation process of ethanol production

International Nuclear Information System (INIS)

Nepomuceno, N.; Fernandes, E.A.N.; Bacchi, M.A.

1997-01-01

Brazil has become the largest producer of biomass ethanol derived from sugar cane. The industrial production is based on the fermentation of sugar cane juice by yeast, inside of large volume vats, in a fed-batch process that recycles yeast cells. To study the dynamics of chemical elements in each operating cycle, five stages of the fermentation process were considered: must, yeast suspension, wine, non-yeast wine and yeast cream. For this, a mass balance of the terrigenous elements, Ce, Co, Cs, Eu, Fe, Hf, La, Na, Sc, Sm, and Th, and the sugar cane plant elements, Br, K, Rb, and Zn, were established in fermentation vats of an industrial scale unit, with sampling undertaken during different climatic conditions (dry and rainy periods). A similar distribution of the sugar cane characteristics elements was found for the stages analysed, while for the terrigenous elements a trend of accumulation in the yeast cream was observed. Preferential absorption of Br, K, Rb, and Zn by yeast cells was indicated by the smaller concentrations observed in yeast suspension than in yeast cream. (author)

The dynamic behavior of chemically "stiffened" red blood cells in microchannel flows.

Science.gov (United States)

Forsyth, Alison M; Wan, Jiandi; Ristenpart, William D; Stone, Howard A

2010-07-01

The rigidity of red blood cells (RBCs) plays an important role in whole blood viscosity and is correlated with several cardiovascular diseases. Two chemical agents that are commonly used to study cell deformation are diamide and glutaraldehyde. Despite diamide's common usage, there are discrepancies in the literature surrounding diamide's effect on the deformation of RBCs in shear and pressure-driven flows; in particular, shear flow experiments have shown that diamide stiffens cells, while pressure-driven flow in capillaries did not give this result. We performed pressure-driven flow experiments with RBCs in a microfluidic constriction and quantified the cell dynamics using high-speed imaging. Diamide, which affects RBCs by cross-linking spectrin skeletal membrane proteins, did not reduce deformation and showed an unchanged effective strain rate when compared to healthy cells. In contrast, glutaraldehyde, which is a non-specific fixative that acts on all components of the cell, did reduce deformation and showed increased instances of tumbling, both of which are characteristic features of stiffened, or rigidified, cells. Because glutaraldehyde increases the effective viscosity of the cytoplasm and lipid membrane while diamide does not, one possible explanation for our results is that viscous effects in the cytoplasm and/or lipid membrane are a dominant factor in dictating dynamic responses of RBCs in pressure-driven flows. Finally, literature on the use of diamide as a stiffening agent is summarized, and provides supporting evidence for our conclusions. Copyright 2010 Elsevier Inc. All rights reserved.

Laboratory of Chemical Physics

Data.gov (United States)

Federal Laboratory Consortium — Current research in the Laboratory of Chemical Physics is primarily concerned with experimental, theoretical, and computational problems in the structure, dynamics,...

Quantum mechanical tunneling in chemical physics

CERN Document Server

Nakamura, Hiroki

2016-01-01

Quantum mechanical tunneling plays important roles in a wide range of natural sciences, from nuclear and solid-state physics to proton transfer and chemical reactions in chemistry and biology. Responding to the need for further understanding of multidimensional tunneling, the authors have recently developed practical methods that can be applied to multidimensional systems. Quantum Mechanical Tunneling in Chemical Physics presents basic theories, as well as original ones developed by the authors. It also provides methodologies and numerical applications to real molecular systems. The book offers information so readers can understand the basic concepts and dynamics of multidimensional tunneling phenomena and use the described methods for various molecular spectroscopy and chemical dynamics problems. The text focuses on three tunneling phenomena: (1) energy splitting, or tunneling splitting, in symmetric double well potential, (2) decay of metastable state through tunneling, and (3) tunneling effects in chemical...

Effects of ion-neutral chemical reactions on dynamics of lightning-induced electric field

International Nuclear Information System (INIS)

Hiraki, Yasutaka

2009-01-01

Secondary lightning phenomena in the upper atmosphere called sprites attract interest from the viewpoint of atomic-molecular and plasma physics. Lightning-induced electric field accelerates the ionospheric electrons up to tens of electron-volts, inducing electrical breakdown as well as strong optical emissions, through electron impact ionization of molecules. A large-scale structure of sprites is constructed by collective dynamics of filamentary streamer discharges in a rarified gas, which in turn is controlled by the distribution of the background electric field. In this paper, we firstly reanalyze the relationship between quasi-static field formation and local ion chemistry with first-order perturbation techniques. Secondly, we investigate with a full ion chemical model the effects of electron attachment to oxygen molecules on its density in moderate cases of undervoltage lightning electric fields rather than the cases of intense ionization in streamers. We estimate the minimum values that are provided by the chemical balance with electron detachment from negative ions. We also investigate the recovery timescale of the electron density and find that the scale (≥1 s) is occasionally much larger than the interval of each lightning stroke (∼10 ms). We suggest that the subsequent sprite event as well as the field formation could be well affected by the ghost of the primary event. We discuss further the negative ion chemistry triggered by electron attachment in the nighttime mesosphere.

Molecular dynamics simulation of chemical sputtering of hydrogen atom on layer structured graphite

International Nuclear Information System (INIS)

Ito, A.; Wang, Y.; Irle, S.; Morokuma, K.; Nakamura, H.

2008-10-01

Chemical sputtering of hydrogen atom on graphite was simulated using molecular dynamics. Especially, the layer structure of the graphite was maintained by interlayer intermolecular interaction. Three kinds of graphite surfaces, flat (0 0 0 1) surface, armchair (1 1 2-bar 0) surface and zigzag (1 0 1-bar 0) surface, are dealt with as targets of hydrogen atom bombardment. In the case of the flat surface, graphene layers were peeled off one by one and yielded molecules had chain structures. On the other hand, C 2 H 2 and H 2 are dominant yielded molecules on the armchair and zigzag surfaces, respectively. In addition, the interaction of a single hydrogen isotope on a single graphene is investigated. Adsorption, reflection and penetration rates are obtained as functions of incident energy and explain hydrogen retention on layered graphite. (author)

Vliv koncepce prostoru na artikulaci transcendence: posun v Heideggerově výkladu posvátného prostoru od původně prázdně otevřeného k topologickému prostoru

Czech Academy of Sciences Publication Activity Database

Nitsche, Martin

2013-01-01

Roč. 68, Suppl. 1 (2013), s. 122-132 ISSN 0046-385X Grant - others:AV ČR(CZ) M 300091201; AV ČR(CZ) M 300091203 Institutional support: RVO:67985955 Keywords : Heidegger * transcendence * phenomenology of religion * phenomenological topology Subject RIV: AA - Philosophy ; Religion

Frontiers in Chemical Physics

Energy Technology Data Exchange (ETDEWEB)

Bowlan, Pamela Renee [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2016-05-02

These are slides dealing with frontiers in chemical physics. The following topics are covered: Time resolving chemistry with ultrashort pulses in the 0.1-40 THz spectral range; Example: Mid-infrared absorption spectrum of the intermediate state CH₂OO; Tracking reaction dynamics through changes in the spectra; Single-shot measurement of the mid-IR absorption dynamics; Applying 2D coherent mid-IR spectroscopy to learn more about transition states; Time resolving chemical reactions at a catalysis using mid-IR and THz pulses; Studying topological insulators requires a surface sensitive probe; Nonlinear phonon dynamics in Bi₂Se₃; THz-pump, SHG-probe as a surface sensitive coherent 2D spectroscopy; Nanometer and femtosecond spatiotemporal resolution mid-IR spectroscopy; Coherent two-dimensional THz/mid-IR spectroscopy with 10nm spatial resolution; Pervoskite oxides as catalysts; Functionalized graphene for catalysis; Single-shot spatiotemporal measurements; Spatiotemporal pulse measurement; Intense, broad-band THz/mid-IR generation with organic crystals.

Dynamics of curved fronts

CERN Document Server

Pelce, Pierre

1989-01-01

In recent years, much progress has been made in the understanding of interface dynamics of various systems: hydrodynamics, crystal growth, chemical reactions, and combustion. Dynamics of Curved Fronts is an important contribution to this field and will be an indispensable reference work for researchers and graduate students in physics, applied mathematics, and chemical engineering. The book consist of a 100 page introduction by the editor and 33 seminal articles from various disciplines.

Creating and maintaining chemical artificial life by robotic symbiosis

DEFF Research Database (Denmark)

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

2015-01-01

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

Creating and Maintaining Chemical Artificial Life by Robotic Symbiosis

DEFF Research Database (Denmark)

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

2015-01-01

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

Structure, Reactivity and Dynamics

Indian Academy of Sciences (India)

Understanding structure, reactivity and dynamics is the core issue in chemical ... functional theory (DFT) calculations, molecular dynamics (MD) simulations, light- ... between water and protein oxygen atoms, the superionic conductors which ...

Energy price slump and policy response in the coal-chemical industry district: A case study of Ordos with a system dynamics model

International Nuclear Information System (INIS)

Wang, Delu; Ma, Gang; Song, Xuefeng; Liu, Yun

2017-01-01

We employ system dynamics method towards a coal-chemical industry district economy evolution model, using coal industry, the coal-chemical industry, their downstream industries, and the manufacture-related service industry. Moreover, we construct energy price and policy response scenarios based on Ordos’ management experience. The results show that the energy price slump had a negative impact on the overall economic development of the coal-chemical industry district, despite promoting non-resource industries. Furthermore, policies had different effects on the industry's output value and profit. In the long-term, developing alternative industries (AI) helps increase the industrial output value and profit. Decreasing value added tax (VAT) has immediate results and a distinctive effect on industrial short-term production value and profit, its long-term effect being limited. The effect of production limit (PL) on industrial profit is stronger than output value, and financial support (FS) is more conducive to improve the latter. However, coal mining and coal-chemical loan increases decrease the gross industrial profit level. Technology innovation (TI) has the best individual policy overall effect on production value and profits. Furthermore, the simultaneous implementation of PL, TI and AI can generate the synergy effect for each of them. And the simultaneous implementation of VAT and one or couple of other policies will generate the crowding-out effect both for VAT and other policies. - Highlights: • A system dynamics model of the coal-chemical industry district economy evolution in Ordos is constructed. • The impact of coal and oil prices slump on the output value and profit of each industry is revealed. • The differences in the effects especially cumulative effects of different response policies are clarified. • The crowding-out and synergy effects of policy implementation are analyzed.

Role of aromatic amino acids in carbohydrate binding of plant lectins : Laser photo chemically induced dynamic nuclear polarization study of hevein domain-containing lectins

NARCIS (Netherlands)

Siebert, HC; vonderLieth, CW; Kaptein, R; Beintema, JJ; Dijkstra, K; vanNuland, N; Soedjanaatmadja, UMS; Rice, A; Vliegenthart, JFG; Wright, CS; Gabius, HJ

Carbohydrate recognition by lectins often involves the side chains of tyrosine, tryptophan, and histidine residues. These moieties are able to produce chemically induced dynamic nuclear polarization (CIDNP) signals after laser irradiation in the presence of a suitable radical pair-generating dye.

Moessbauer spectroscopy-nuclear hyperfine technique for studying dynamic chemical states of iron complexes

International Nuclear Information System (INIS)

Maeda, Y.

2005-01-01

A brief introduction of Moessbauer spectroscopy will be presented, followed by a discussion of the Moessbauer parameters, isomer shifts, quadrupole splittings, and spectral shapes of complexes in the presence of relaxation of the electronic states of the iron atoms. The usefulness of Moessbauer spectroscopy to demonstrate the dynamic phenomena of electronic states will be discussed in this lecture. (1) The Moessbauer spectra of mixed valence dinuclear and trinuclear iron complexes will be discussed in connection with the chemical structure of the complexes: The values of the quadrupole splittings and isomer shifts of [Fe II Fe III (bpmp) (ppa) 2 ](BF 4 ) 2 increase on raising the temperature, where Hbpmp represents 2,6-bis[bis(2- pyridylmethyl)aminoethyl]-4-methylphenol and ppa is 3-n-phenylpropionic acid. The spectra can be accounted for by postulating intramolecular electron exchange between two energetically inequivalent vibronic states Fe A 2+ Fe B 3+ and Fe A 3+ Fe B 2+ : The apparent time averaged valence states of the iron atoms are 2.2 and 2.8 on the Moessbauer time scale at 293 K. (2) The Moessbauer spectra of iron(III) spin-crossover complexes will be discussed in connection with the spin-transition rate and chemical structure of the complexes. The Moessbauer spectra of spin-crossover iron(III) complexes with LIESST (Light Induced Electronic Spin-State Transition) and of metallomesogens will be discussed to illustrate the extension of this research area by the use of Moessbauer spectroscopy.

Chemical sciences, annual report 1993

International Nuclear Information System (INIS)

1994-10-01

The Chemical Sciences Division (CSD) is one of eleven research Divisions of the Lawrence Berkeley Laboratory, a DOE National Laboratory. In FY 1993, the Division made considerable progress on developing two end-stations and a beamline to advance combustion dynamics at the Advanced Light Source (ALS). In support of DOE's national role in combustion research and chemical science, the beamline effort will enable researchers from around the world to make fundamental advances in understanding the structure and reactivity of critical reaction intermediates and transients, and in understanding the dynamics of elementary chemical reactions. The Division has continued to place a strong emphasis on full compliance with environmental health and safety guidelines and regulations and has made progress in technology transfer to industry. Finally, the Division has begun a new program in advanced battery research and development that should help strengthen industrial competitiveness both at home and abroad

Chemical sciences, annual report 1993

Energy Technology Data Exchange (ETDEWEB)

1994-10-01

The Chemical Sciences Division (CSD) is one of eleven research Divisions of the Lawrence Berkeley Laboratory, a DOE National Laboratory. In FY 1993, the Division made considerable progress on developing two end-stations and a beamline to advance combustion dynamics at the Advanced Light Source (ALS). In support of DOE`s national role in combustion research and chemical science, the beamline effort will enable researchers from around the world to make fundamental advances in understanding the structure and reactivity of critical reaction intermediates and transients, and in understanding the dynamics of elementary chemical reactions. The Division has continued to place a strong emphasis on full compliance with environmental health and safety guidelines and regulations and has made progress in technology transfer to industry. Finally, the Division has begun a new program in advanced battery research and development that should help strengthen industrial competitiveness both at home and abroad.

Chemical dynamics of the first proton-coupled electron transfer of water oxidation on TiO2 anatase.

Science.gov (United States)

Chen, Jia; Li, Ye-Fei; Sit, Patrick; Selloni, Annabella

2013-12-18

Titanium dioxide (TiO2) is a prototype, water-splitting (photo)catalyst, but its performance is limited by the large overpotential for the oxygen evolution reaction (OER). We report here a first-principles density functional theory study of the chemical dynamics of the first proton-coupled electron transfer (PCET), which is considered responsible for the large OER overpotential on TiO2. We use a periodic model of the TiO2/water interface that includes a slab of anatase TiO2 and explicit water molecules, sample the solvent configurations by first principles molecular dynamics, and determine the energy profiles of the two electronic states involved in the electron transfer (ET) by hybrid functional calculations. Our results suggest that the first PCET is sequential, with the ET following the proton transfer. The ET occurs via an inner sphere process, which is facilitated by a state in which one electronic hole is shared by the two oxygen ions involved in the transfer.

Some concepts in condensed phase chemical kinetics

International Nuclear Information System (INIS)

Adelman, S.A.

1986-01-01

Some concepts in condensed phase chemical kinetics which have emerged from a recent rigorous statistical mechanical treatment of condensed phase chemical reaction dynamics (S.A. Adelman, Adv. Chem. Phys.53:61 (1983)) are discussed in simple physical terms

Dynamics of shearing force and its correlations with chemical compositions and in vitro dry matter digestibility of stylo (Stylosanthes guianensis) stem.

Science.gov (United States)

Zi, Xuejuan; Li, Mao; Zhou, Hanlin; Tang, Jun; Cai, Yimin

2017-12-01

The study explored the dynamics of shearing force and its correlation with chemical compositions and in vitro dry matter digestibility (IVDMD) of stylo. The shearing force, diameter, linear density, chemical composition, and IVDMD of different height stylo stem were investigated. Linear regression analysis was done to determine the relationships between the shearing force and cut height, diameter, chemical composition, or IVDMD. The results showed that shearing force of stylo stem increased with plant height increasing and the crude protein (CP) content and IVDMD decreased but fiber content increased over time, resulting in decreased forage value. In addition, tall stem had greater shearing force than short stem. Moreover, shearing force is positively correlated with stem diameter, linear density and fiber fraction, but negatively correlated with CP content and IVDMD. Overall, shearing force is an indicator more direct, easier and faster to measure than chemical composition and digestibility for evaluation of forage nutritive value related to animal performance. Therefore, it can be used to evaluate the nutritive value of stylo.

Dynamic Information Encoding With Dynamic Synapses in Neural Adaptation

Science.gov (United States)

Li, Luozheng; Mi, Yuanyuan; Zhang, Wenhao; Wang, Da-Hui; Wu, Si

2018-01-01

Adaptation refers to the general phenomenon that the neural system dynamically adjusts its response property according to the statistics of external inputs. In response to an invariant stimulation, neuronal firing rates first increase dramatically and then decrease gradually to a low level close to the background activity. This prompts a question: during the adaptation, how does the neural system encode the repeated stimulation with attenuated firing rates? It has been suggested that the neural system may employ a dynamical encoding strategy during the adaptation, the information of stimulus is mainly encoded by the strong independent spiking of neurons at the early stage of the adaptation; while the weak but synchronized activity of neurons encodes the stimulus information at the later stage of the adaptation. The previous study demonstrated that short-term facilitation (STF) of electrical synapses, which increases the synchronization between neurons, can provide a mechanism to realize dynamical encoding. In the present study, we further explore whether short-term plasticity (STP) of chemical synapses, an interaction form more common than electrical synapse in the cortex, can support dynamical encoding. We build a large-size network with chemical synapses between neurons. Notably, facilitation of chemical synapses only enhances pair-wise correlations between neurons mildly, but its effect on increasing synchronization of the network can be significant, and hence it can serve as a mechanism to convey the stimulus information. To read-out the stimulus information, we consider that a downstream neuron receives balanced excitatory and inhibitory inputs from the network, so that the downstream neuron only responds to synchronized firings of the network. Therefore, the response of the downstream neuron indicates the presence of the repeated stimulation. Overall, our study demonstrates that STP of chemical synapse can serve as a mechanism to realize dynamical neural

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. B Jayachander Rao. Articles written in Journal of Chemical Sciences. Volume 119 Issue 5 September 2007 pp 401-407. Reactive chemical dynamics through conical intersections · S Ghosal B Jayachander Rao S Mahapatra · More Details Abstract Fulltext PDF. Reaction ...

Effects of chemical modifications on photophysics and exciton dynamics on {pi}-conjugation attenuated and metal-chelated photoconducting polymers

Energy Technology Data Exchange (ETDEWEB)

Chen, L. X.; Jager, W. J. H.; Gosztola, D. J.; Niemczyk, M. P.; Wasielewski, M. R.

2000-03-11

Effects of two types of chemical modifications on photoconducting polymers consisting of polyphenylenevinylene (PPV) derivatives are studied by static and ultrafast transient optical spectroscopy as well as semi-empirical ZINDO calculations. The first type of modification inserts 2,2{prime}-bipyridyl-5-vinylene units (bpy V) in the PPV backbone, and the second type involves metal-chelation with the bpy sites. Photoluminescence and exciton dynamics of polymers 1 and 2 with PV:bpyV ratios of 1 and 3 were examined in solution, and compared to those of the homopolymer, poly(2,5-bis(2{prime}-ethylhexyloxy)-1,4-phenylenevinylene) (BEH-PPV). Similar studies were carried out for several metal-chelated polymers. These results can be explained by changes in {pi}-conjugation throughout the polymer backbone. The attenuation in {pi}-conjugation by the chemical modifications transforms a conducting polymer from one-dimensional semiconductor to molecular aggregates.

Determination of the Orientation and Dynamics of Ergosterol in Model Membranes Using Uniform 13C Labeling and Dynamically Averaged 13C Chemical Shift Anisotropies as Experimental Restraints

Science.gov (United States)

Soubias, O.; Jolibois, F.; Massou, S.; Milon, A.; Réat, V.

2005-01-01

A new strategy was established to determine the average orientation and dynamics of ergosterol in dimyristoylphosphatidylcholine model membranes. It is based on the analysis of chemical shift anisotropies (CSAs) averaged by the molecular dynamics. Static 13C CSA tensors were computed by quantum chemistry, using the gauge-including atomic-orbital approach within Hartree-Fock theory. Uniformly 13C-labeled ergosterol was purified from Pichia pastoris cells grown on labeled methanol. After reconstitution into dimyristoylphosphatidylcholine lipids, the complete 1H and 13C assignment of ergosterol's resonances was performed using a combination of magic-angle spinning two-dimensional experiments. Dynamically averaged CSAs were determined by standard side-band intensity analysis for isolated 13C resonances (C3 and ethylenic carbons) and by off-magic-angle spinning experiments for other carbons. A set of 18 constraints was thus obtained, from which the sterol's molecular order parameter and average orientation could be precisely defined. The validity of using computed CSAs in this strategy was verified on cholesterol model systems. This new method allowed us to quantify ergosterol's dynamics at three molar ratios: 16 mol % (Ld phase), 30 mol % (Lo phase), and 23 mol % (mixed phases). Contrary to cholesterol, ergosterol's molecular diffusion axis makes an important angle (14°) with the inertial axis of the rigid four-ring system. PMID:15923221

Silver-mediated base pairings: towards dynamic DNA nanostructures with enhanced chemical and thermal stability

International Nuclear Information System (INIS)

Swasey, Steven M; Gwinn, Elisabeth G

2016-01-01

The thermal and chemical fragility of DNA nanomaterials assembled by Watson–Crick (WC) pairing constrain the settings in which these materials can be used and how they can be functionalized. Here we investigate use of the silver cation, Ag + , as an agent for more robust, metal-mediated self-assembly, focusing on the simplest duplex building blocks that would be required for more elaborate Ag + –DNA nanostructures. Our studies of Ag + -induced assembly of non-complementary DNA oligomers employ strands of 2–24 bases, with varied base compositions, and use electrospray ionization mass spectrometry to determine product compositions. High yields of duplex products containing narrowly distributed numbers of Ag + can be achieved by optimizing solution conditions. These Ag + -mediated duplexes are stable to at least 60 mM Mg 2+ , higher than is necessary for WC nanotechnology schemes such as tile assemblies and DNA origami, indicating that sequential stages of Ag + -mediated and WC-mediated assembly may be feasible. Circular dichroism spectroscopy suggests simple helical structures for Ag + -mediated duplexes with lengths to at least 20 base pairs, and further indicates that the structure of cytosine-rich duplexes is preserved at high urea concentrations. We therefore propose an approach towards dynamic DNA nanomaterials with enhanced thermal and chemical stability through designs that combine sturdy silver-mediated ‘frames’ with WC paired ‘pictures’. (paper)

An infrared free electron laser system for the proposed Chemical Dynamics Research Laboratory at LBL based on a 500 MHz superconducting linac

International Nuclear Information System (INIS)

Kim, K.J.; Byrns, R.; Chattopadhyay, S.; Donahue, R.; Edighoffer, J.; Gough, R.; Hoyer, E.; Leemans, W.; Staples, J.; Taylor, B.; Xie, M.

1992-09-01

We describe a new design of the Infrared Free Electron Laser (IRFEL) for the proposed Chemical Dynamics Research Laboratory (CDRL) at LBL. The design and choice of parameters are dictated by the unique requirements of the CDRL scientific program. The accelerator system is based on the 500 MHz superconducting cavity technology to achieve a wavelength stability of 10 -4

Do nonlinear dynamics in economics amount to a Kuhnian paradigm shift?

Science.gov (United States)

Dore, Mohammed H I; Rosser, J Barkley

2007-01-01

Much empirical analysis and econometric work recognizes that there are nonlinearities, regime shifts or structural breaks, asymmetric adjustment costs, irreversibilities and lagged dependencies. Hence, empirical work has already transcended neoclassical economics. Some progress has also been made in modeling endogenously generated cyclical growth and fluctuations. All this is inconsistent with neoclassical general equilibrium. Hence there is growing evidence of Kuhnian anomalies. It therefore follows that there is a Kuhnian crisis in economics and further research in nonlinear dynamics and complexity can only increase the Kuhnian anomalies. This crisis can only deepen. However, there is an ideological commitment to general equilibrium that justifies "free enterprise" with only minimal state intervention that may still sustain neoclassical economics despite the growing evidence of Kuhnian anomalies. Thus, orthodox textbook theory continues to ignore this fact and static neoclassical theory remains a dogma with no apparent reformulation to replace it.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. P K Chattaraj. Articles written in Journal of Chemical Sciences. Volume 115 Issue 3 June 2003 pp 195-218 Physical and Theoretical. Chemical reactivity of the compressed noble gas atoms and their reactivity dynamics during collisions with protons · P K Chattaraj B Maiti U ...

Dynamic stakeholder interaction analysis : Innovative smart living design cases

NARCIS (Netherlands)

Solaimani Kartalaei, H.; Guldemond, N.A.; Bouwman, W.A.G.A.

2013-01-01

In order to become more innovative, companies that operate in the Smart Living domain increasingly initiate and participate in networked business environments that transcend industry boundaries. Inter-organizational collaboration is often characterized by conflicting strategic interests and

Quantum indistinguishability in chemical reactions.

Science.gov (United States)

Fisher, Matthew P A; Radzihovsky, Leo

2018-05-15

Quantum indistinguishability plays a crucial role in many low-energy physical phenomena, from quantum fluids to molecular spectroscopy. It is, however, typically ignored in most high-temperature processes, particularly for ionic coordinates, implicitly assumed to be distinguishable, incoherent, and thus well approximated classically. We explore enzymatic chemical reactions involving small symmetric molecules and argue that in many situations a full quantum treatment of collective nuclear degrees of freedom is essential. Supported by several physical arguments, we conjecture a "quantum dynamical selection" (QDS) rule for small symmetric molecules that precludes chemical processes that involve direct transitions from orbitally nonsymmetric molecular states. As we propose and discuss, the implications of the QDS rule include ( i ) a differential chemical reactivity of para- and orthohydrogen, ( ii ) a mechanism for inducing intermolecular quantum entanglement of nuclear spins, ( iii ) a mass-independent isotope fractionation mechanism, ( iv ) an explanation of the enhanced chemical activity of "reactive oxygen species", ( v ) illuminating the importance of ortho-water molecules in modulating the quantum dynamics of liquid water, and ( vi ) providing the critical quantum-to-biochemical linkage in the nuclear spin model of the (putative) quantum brain, among others.

Chemical Biodynamics Division. Annual report 1979

Energy Technology Data Exchange (ETDEWEB)

1980-08-01

The Chemical Biodynamics Division of LBL continues to conduct basic research on the dynamics of living cells and on the interaction of radiant energy with organic matter. Many aspects of this basic research are related to problems of environmental and health effects of fossil fuel combustion, solar energy conversion and chemical/ viral carcinogenesis.

Ultrafast solvation dynamics explored by nonlinear optical spectroscopy

NARCIS (Netherlands)

Boeij, Wilhelmus Petrus de; Wiersma, D. A.

1997-01-01

Chemical reaction dynamics and chemical rate processes in the liquid phase are intimately connected to the specific interaction of the solvent on the reaction species. The strong coupling between the dissolved solute and the dynamical solvent causes fluctuations in the solute's energy levels. These

Sensitivity analysis in molecular dynamics and chemical kinetics and a theory of intramolecular energy transfer in the presence of intense radiation fields

International Nuclear Information System (INIS)

Eslava, L.A.

1983-01-01

This thesis is an investigation of two topics in the area of molecular and chemical dynamics phenomena. The first topic, Sensitivity Analysis in Molecular Dynamics and Chemical Kinetics, explores the response of the numerical solutions to variation in the input information. After a brief consideration of elementary sensitivity coefficients (i.e. partial derivatives of observables with respect to model parameters), attention is focused on an entire new family of derived coefficients capable of exhibiting important aspects of the underlying dynamics. Each derived sensitivity coefficient has a unique physical interpretation in terms of an experiment or modeling calculation. Also, a fitting model for rotationally inelastic cross sections that accurately predicts cross sections away from the region of parameter space used in the fitting is presented. The global behavior of cross sections in parameter space is examined, and a nonlinear interpolation formula is suggested which utilizes sensitivity information. The second topic, A Theory of Intramolecular Energy Transfer in the Presence of Intense Radiation Fields, represents a theoretical formulation of energy redistribution based on stochastic considerations. The fundamental assumption is that a random phase approximation is valid at specific time intervals. This results in the replacement of the Schrodinger equation by a master-type equation, which is further approximated by a Fokker-Planck diffusion like equation. Energy transfer is described as a flow of probability among the quantum states, and the dissociation of dynamics are embodied in the boundary conditions. By virtue of the continuous character of the Fokker-Planck equation, the computational difficulty of its numerical solution depends only on the number of degrees of freedom and not on the number of states

Video interaction guidance inviting transcendence of postpartum depressed mothers' self-centered state and holding behavior.

Science.gov (United States)

Vik, Kari; Braten, Stein

2009-05-01

By sometimes evoking self-absorbed and avoidance behaviors in new mothers, postnatal depression affects the quality of mother-infant interaction, which in turn may invoke distress and avoidance in the infant and cause even more lasting impairment in the child's development. Three depressed mothers, A, B, and C, are reported upon after having been offered counseling in accordance with the Marte Meo approach through jointly watching with the therapist video replays of themselves interacting with their newborns. Clinical vignettes are offered which indicate how empathic and positive support of a sensitive therapist can be helpful in inviting the mother's recognition of her importance to her infant and facilitating mutually gratifying interaction between mother and child. Protocol analyses of select sessions of video-related therapy reveal that two of the mothers sometimes complete the therapist's unfinished statements in an other-centered manner, thereby transcending their initial self-centered state. This is most dramatic in the case of Mother A, who starts out in the first session almost incapable of speech, merely nodding or shaking her head. In addition to other indications of improved mother-infant interaction, comparison of pre- and postguidance windows regarding the three mothers' holding behaviors reveals a shift from an avoidance or anxious stance to closer and more secure holding. Copyright © 2009 Michigan Association for Infant Mental Health.

FCJ-199 Modelling Systemic Racism: Mobilising the Dynamics of Race and Games in Everyday Racism

Directory of Open Access Journals (Sweden)

Robbie Fordyce

2016-03-01

Full Text Available This article is concerned with attempts to pose videogames as solutions to systemic racism. The mobile app, Everyday Racism, is one such game. Its method is to directly address players as subjects of racism interpellating them as victims of racist language and behaviour within Australian society, implicating the impact of racism on mental health and wellbeing. While the game has politically laudable goals, its effectiveness is undermined by several issues themselves attributable to the dynamics of race and games. This paper will spell out those issues by addressing three separate facets of the game: the problematic relationship between the player and their elected avatar; the pedagogic compromises that are made in modelling racism as a game; finally, the superliminal narrative that attempts to transcend the limited diegetic world of the game.

Molecular dynamics simulation of chemical vapor deposition of amorphous carbon. Dependence on H/C ratio of source gas

International Nuclear Information System (INIS)

Ito, Atsushi M.; Takayama, Arimichi; Nakamura, Hiroaki; Saito, Seiki; Ohno, Noriyasu; Kajita, Shin

2011-01-01

By molecular dynamics simulation, the chemical vapor deposition of amorphous carbon onto graphite and diamond surfaces was studied. In particular, we investigated the effect of source H/C ratio, which is the ratio of the number of hydrogen atoms to the number of carbon atoms in a source gas, on the deposition process. In the present simulation, the following two source gas conditions were tested: one was that the source gas was injected as isolated carbon and hydrogen atoms, and the other was that the source gas was injected as hydrocarbon molecules. Under the former condition, we found that as the source H/C ratio increases, the deposition rate of carbon atoms decreases exponentially. This exponential decrease in the deposition rate with increasing source H/C ratio agrees with experimental data. However, under the latter molecular source condition, the deposition rate did not decrease exponentially because of a chemical reaction peculiar to the type of hydrocarbon in the source gas. (author)

Transcending binary logic by gating three coupled quantum dots.

Science.gov (United States)

Klein, Michael; Rogge, S; Remacle, F; Levine, R D

2007-09-01

Physical considerations supported by numerical solution of the quantum dynamics including electron repulsion show that three weakly coupled quantum dots can robustly execute a complete set of logic gates for computing using three valued inputs and outputs. Input is coded as gating (up, unchanged, or down) of the terminal dots. A nanosecond time scale switching of the gate voltage requires careful numerical propagation of the dynamics. Readout is the charge (0, 1, or 2 electrons) on the central dot.

Amphibian Metamorphosis: A Sensitive Life Stage to Chemical and Non-chemical Stressors

Science.gov (United States)

Amphibian metamorphosis is a dynamic period of post-embryonic development which transforms the larval anuran into the juvenile. The body structure is remodeled through a variety of processes which may be perturbed by exposure to chemicals as well as other environmental stressors....

Pair Interaction of Catalytical Sphere Dimers in Chemically Active Media

Directory of Open Access Journals (Sweden)

Jing-Min Shi

2018-01-01

Full Text Available We study the pair dynamics of two self-propelled sphere dimers in the chemically active medium in which a cubic autocatalytic chemical reaction takes place. Concentration gradient around the dimer, created by reactions occurring on the catalytic sphere surface and responsible for the self-propulsion, is greatly influenced by the chemical activities of the environment. Consequently, the pair dynamics of two dimers mediated by the concentration field are affected. In the particle-based mesoscopic simulation, we combine molecular dynamics (MD for potential interactions and reactive multiparticle collision dynamics (RMPC for solvent flow and bulk reactions. Our results indicate three different configurations between a pair of dimers after the collision, i.e., two possible scenarios of bound dimer pairs and one unbound dimer pair. A phase diagram is sketched as a function of the rate coefficients of the environment reactions. Since the pair interactions are the basic elements of larger scale systems, we believe the results may shed light on the understanding of the collective dynamics.

Molecular Dynamics Study of Thermally Augmented Nanodroplet Motion on Chemical Energy Induced Wettability Gradient Surfaces.

Science.gov (United States)

Chakraborty, Monojit; Chowdhury, Anamika; Bhusan, Richa; DasGupta, Sunando

2015-10-20

Droplet motion on a surface with chemical energy induced wettability gradient has been simulated using molecular dynamics (MD) simulation to highlight the underlying physics of molecular movement near the solid-liquid interface including the contact line friction. The simulations mimic experiments in a comprehensive manner wherein microsized droplets are propelled by the surface wettability gradient against forces opposed to motion. The liquid-wall Lennard-Jones interaction parameter and the substrate temperature are varied to explore their effects on the three-phase contact line friction coefficient. The contact line friction is observed to be a strong function of temperature at atomistic scales, confirming their experimentally observed inverse functionality. Additionally, the MD simulation results are successfully compared with those from an analytical model for self-propelled droplet motion on gradient surfaces.

Chemical dynamics simulations of X- + CH3Y → XCH3 + Y- gas-phase S(N)2 nucleophilic substitution reactions. Nonstatistical dynamics and nontraditional reaction mechanisms.

Science.gov (United States)

Manikandan, Paranjothy; Zhang, Jiaxu; Hase, William L

2012-03-29

Extensive classical chemical dynamics simulations of gas-phase X(-) + CH(3)Y → XCH(3) + Y(-) S(N)2 nucleophilic substitution reactions are reviewed and discussed and compared with experimental measurements and predictions of theoretical models. The primary emphasis is on reactions for which X and Y are halogen atoms. Both reactions with the traditional potential energy surface (PES), which include pre- and postreaction potential energy minima and a central barrier, and reactions with nontraditional PESs are considered. These S(N)2 reactions exhibit important nonstatistical atomic-level dynamics. The X(-) + CH(3)Y → X(-)---CH(3)Y association rate constant is less than the capture model as a result of inefficient energy transfer from X(-)+ CH(3)Y relative translation to CH(3)Y rotation and vibration. There is weak coupling between the low-frequency intermolecular modes of the X(-)---CH(3)Y complex and higher frequency CH(3)Y intramolecular modes, resulting in non-RRKM kinetics for X(-)---CH(3)Y unimolecular decomposition. Recrossings of the [X--CH(3)--Y](-) central barrier is important. As a result of the above dynamics, the relative translational energy and temperature dependencies of the S(N)2 rate constants are not accurately given by statistical theory. The nonstatistical dynamics results in nonstatistical partitioning of the available energy to XCH(3) +Y(-) reaction products. Besides the indirect, complex forming atomic-level mechanism for the S(N)2 reaction, direct mechanisms promoted by X(-) + CH(3)Y relative translational or CH(3)Y vibrational excitation are possible, e.g., the roundabout mechanism.

Dynamics, chemical properties and bioavailability of DOC in an early successional catchment

Directory of Open Access Journals (Sweden)

U. Risse-Buhl

2013-07-01

Full Text Available The dynamics of dissolved organic carbon (DOC have been intensively studied in mature ecosystems, but little is known about DOC dynamics and the significance of DOC as a substrate for microbial activity in early-successional catchments. We determined the concentration, chemical composition, source, radiocarbon age, and bioavailability of DOC along the hydrological flow path from soil solution to a downstream pond in a recently constructed catchment (Chicken Creek Catchment, Germany. Soil solution, upwelling ground water, stream water, subsurface water in an alluvial fan, and pond water all had high DOC concentrations (averages: 6.0–11.6 mg DOC L–1, despite small carbon stocks in both vegetation and soil of the catchment. Solid-state CPMAS 13C NMR of DOC in upwelling ground water revealed a higher proportion of aromatic compounds (32% and a lower proportion of carbohydrates (33% than in pond water (18% and 45%, respectively. The average 14C age of DOC in upwelling ground water was 2600 to 2900 yr, while organic matter of the Quaternary substrate of the catchment had a 14C age of 3000 to 16 000 yr. Both the 14C age data and 13C NMR spectra suggest that DOC partly derived from organic matter of the Quaternary substrate (about 40 to 90% of the C in the DOC, indicating that both recent and old C of the DOC can support microbial activity during early ecosystem succession. However, in a 70 day incubation experiment, only about 11% of the total DOC was found to be bioavailable. This proportion was irrespective of the water type. Origin of the microbial communities within the catchment (enriched from soil, stream sediment or pond water also had only a marginal effect on overall DOC utilization.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. CHINMAYEE CHOUDHURY. Articles written in Journal of Chemical Sciences. Volume 128 Issue 5 May 2016 pp 719-732 Regular Articles. Dynamic ligand-based pharmacophore modeling and virtual screening to identify mycobacterial cyclopropane synthase inhibitors.

Molecular dynamics and quantum chemical calculation studies on 4,4-dimethyl-3-thiosemicarbazide as corrosion inhibitor in 2.5 M H{sub 2}SO{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Musa, Ahmed Y., E-mail: ahmed.musa@ymail.com [Department of Chemical and Process Engineering, Universiti Kebangsaan Malaysia, Bangi 43600, Selangor (Malaysia); Kadhum, Abdul Amir H.; Mohamad, Abu Bakar; Takriff, Mohd Sobri [Department of Chemical and Process Engineering, Universiti Kebangsaan Malaysia, Bangi 43600, Selangor (Malaysia)

2011-09-15

Highlights: {yields} This work deals with a study of chemical additives for corrosion inhibition of mild steel in acidic conditions. {yields} The effects of the additive 4,4-dimethyl-3-thiosemicarbazide (DTS) on mild steel were studied by means of electrochemical techniques. {yields} Quantum chemical calculations and molecular dynamic model were performed to characterize the inhibition mechanism. {yields} The calculations provided information that helps in the analysis/interpretation of the experimental work. - Abstract: The inhibition of mild steel corrosion in a 2.5 M H{sub 2}SO{sub 4} solution by 4,4-dimethyl-3-thiosemicarbazide (DTS) was studied at 30 deg. C using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). Quantum chemical parameters were calculated for DTS using PM3-SCF method. The molecular dynamic method was performed to simulate the adsorption of the DTS molecules on Fe surface. Results showed that DTS performed excellent as inhibitor for mild steel corrosion in a 2.5 M H{sub 2}SO{sub 4} solution and indicated that the inhibition efficiencies increase with the concentration of inhibitor. Theoretical results indicated that DTS could adsorb on the mild steel surface firmly through heteroatoms.

Vacuum ultraviolet beamline at the Swiss Light Source for chemical dynamics studies

International Nuclear Information System (INIS)

Johnson, Melanie; Bodi, Andras; Schulz, Lothar; Gerber, Thomas

2009-01-01

A bend-magnet vacuum ultraviolet (VUV) beamline, intended for chemical dynamics studies, was constructed and brought into operation at the Swiss Light Source (SLS) of the Paul Scherrer Institut. The beamline delivers synchrotron radiation in the 5-30 eV photon energy range with a photon flux of 10 11 photons/s at 10 eV and 10 12 photons/s at 20 eV with a resolving power of 2500. The resolving power increases to 10 4 at the cost of photon flux. An in-house designed rare gas filter is used to suppress higher harmonic radiation by a factor of >10 4 , yielding purely monochromatic light in the energy range of 5-21.6 eV. The filter is compact, easy to align, requires a total pumping power of less than 645 l/s and consumes only 3 normal l/h of filter gas. It is located at the end of the beamline, right in front of the experimental endstation. It is usually operated at a higher pressure than the endstation, which offers the additional benefit of protecting the beamline vacuum from sample contamination.

Understanding the physical and chemical changes on the three levels of the presentation of chemical concepts in students primary education

OpenAIRE

Bregar, Anja

2017-01-01

Physical and chemical changes are learning contents that address the essential chemical concepts in processes at particle level. When explaining chemical concepts at particle level, it is necessary to use various and appropriate visualization elements, such as (1) pictures, (2) photographs, (3) film excerpts (4) 2D or 3D stationary submicroscopic representations, (5) 2D and 3D dynamic contamination schemes, etc. This way, teachers can explain and interpret a chemical concept on three presenta...

Quantitative chemical exchange saturation transfer with hyperpolarized nuclei (qHyper-CEST): sensing xenon-host exchange dynamics and binding affinities by NMR.

Science.gov (United States)

Kunth, M; Witte, C; Schröder, L

2014-11-21

The reversible binding of xenon to host molecules has found numerous applications in nuclear magnetic resonance studies. Quantitative characterization of the Xe exchange dynamics is important to understand and optimize the physico-chemical behavior of such Xe hosts, but is often challenging to achieve at low host concentrations. We have investigated a sensitive quantification technique based on chemical exchange saturation transfer with hyperpolarized nuclei, qHyper-CEST. Using simulated signals we demonstrated that qHyper-CEST yielded accurate and precise results and was robust in the presence of large amounts of noise (10%). This is of particular importance for samples with completely unknown exchange rates. Using these findings we experimentally determined the following exchange parameters for the Xe host cryptophane-A monoacid in dimethyl sulfoxide in one type of experiment: the ratio of bound and free Xe, the Xe exchange rate, the resonance frequencies of free and bound Xe, the Xe host occupancy, and the Xe binding constant. Taken together, qHyper-CEST facilitates sensitive quantification of the Xe exchange dynamics and binding to hydrophobic cavities and has the potential to analyze many different host systems or binding sites. This makes qHyper-CEST an indispensable tool for the efficient design of highly specific biosensors.

Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

International Nuclear Information System (INIS)

Ito, Yuki; Jung, Changho; Luo, Yi; Koyama, Michihisa; Endou, Akira; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira

2006-01-01

Recently, we have developed a new tight-binding quantum chemical molecular dynamics program 'Colors' for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO 2 (111) support. Significant electron transfer from the Pt particle to the CeO 2 (111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO 2 surface is a main reason for the strong interaction of the Pt particle and CeO 2 (111) support

Consumer participation in co-creation: An enlightening model of causes and effects based on ethical values and transcendent motives

Directory of Open Access Journals (Sweden)

Ricardo eMartinez Cañas

2016-05-01

Full Text Available In the highly interconnected modern world, the role of consumers has changed substantially due to their collaboration with companies in generating ideas, products, and services, as well as their increasing engagement with social values. Specifically, consumer participation has become key to the development of successful products and services. With an integrative review of research into value co-creation and ethics, this article proposes a conceptual model in which consumers’ ethical values and transcendent motivations encourage their engagement in co-creation activities. In this new paradigm, the co-creation process can be a means to emphasize the social and moral aspects of co-creating. This article identifies important value benefits attained by both companies and consumers after consumers engage in co-creation activities, and highlights that these benefits increase when ethical products are the object of these co-creation activities. It also notes the important, supportive role of the Marketing 3.0 paradigm and Web 3.0 tools to initiate the co-creating process. All these insights have notable implications for both research and managerial practice.

Dynamic Modeling and Plantwide Control of a Hybrid Power and Chemical Plant: An Integrated Gasification Combined Cycle Coupled with a Methanol Plant

Science.gov (United States)

Robinson, Patrick J.

simulators Aspen Plus and Aspen Dynamics. This dissertation first presents a simple approximate method for achieving the objective of having a gasifier model that can be exported into Aspen Dynamics. Limitations in the software dealing with solids make this a necessary task. The basic idea is to use a high molecular weight hydrocarbon that is present in the Aspen library as a pseudo fuel. For many plantwide dynamic studies, a rigorous high-fidelity dynamic model of the gasifier is not needed because its dynamics are very fast and the gasifier gas volume is a relatively small fraction of the total volume of the entire plant. The proposed approximate model captures the essential macro-scale thermal, flow, composition and pressure dynamics. This paper does not attempt to optimize the design or control of gasifiers, but merely presents an idea of how to dynamically simulate coal gasification in an approximate way. This dissertation also presents models of the downstream units of a typical IGCC. Dynamic simulations of the H2S absorption/stripping unit, Water-gas Shift (WGS) reactors, and CO2 absorption/stripping unit are essential for the development of stable and agile plantwide control structures of this hybrid power/chemical plant. Due to the high pressure of the system, hydrogen sulfide is removed by means of physical absorption. SELEXOLRTM (a mixture of the dimethyl ethers of polyethylene glycol) is used to achieve a gas purity of less than 5 ppm H2S. This desulfurized synthesis gas is sent to two water gas shift reactors that convert a total of 99% of carbon monoxide to hydrogen. Physical absorption of carbon dioxide with Selexol produces a hydrogen rich stream (90 mol% H2) to be fed into combustion turbines or to a methanol plant. Steady-state economic designs and plantwide control structures are developed in this dissertation. A steady-state economic design, control structure, and successful turndown of the methanol plant are shown in this dissertation. The Plantwide

The coordination dynamics of social neuromarkers

Directory of Open Access Journals (Sweden)

Emmanuelle eTognoli

2015-10-01

Full Text Available Social behavior is a complex integrative function that entails many aspects of the brain's sensory, cognitive, emotional and motor capacities. Its neural processes are seldom simultaneous but occur according to precise spatiotemporal choreographies, manifested by the coordination of their oscillations within and between brains. Methods with good temporal resolution can help to identify so-called neuromarkers of social function and aid in disentangling the dynamical architecture of social brains. In our ongoing research, we have used dual-EEG to study neuromarker dynamics during synchronic interactions in which pairs of subjects coordinate behavior spontaneously and intentionally (social coordination and during diachronic transactions that require subjects to perceive or behave in turn (action observation, delayed imitation. In this paper, after outlining our dynamical approach to the neurophysiological basis of social behavior, we examine commonalities and differences in the neuromarkers that are recruited for both kinds of tasks. We find the neuromarker landscape to be task-specific: synchronic paradigms of social coordination reveal medial mu, alpha and the phi complex as contributing neuromarkers. Diachronic tasks recruit alpha as well, in addition to lateral mu rhythms and the newly discovered nu and kappa rhythms whose functional significance is still unclear. Social coordination, observation, and delayed imitation share commonality of context: in each of our experiments, subjects exchanged information through visual perception and moved in similar ways. Nonetheless, there was little overlap between their neuromarkers, a result that hints strongly of task-specific neural mechanisms for social behavior. The only neuromarker that transcended both synchronic and diachronic social behaviors was the ubiquitous alpha rhythm, which appears to be a key signature of visually-mediated social behaviors. The present paper is both an entry point and a

The coordination dynamics of social neuromarkers.

Science.gov (United States)

Tognoli, Emmanuelle; Kelso, J A Scott

2015-01-01

Social behavior is a complex integrative function that entails many aspects of the brain's sensory, cognitive, emotional and movement capacities. Its neural processes are seldom simultaneous but occur according to precise spatiotemporal choreographies, manifested by the coordination of their oscillations within and between brains. Methods with good temporal resolution can help to identify so-called "neuromarkers" of social function and aid in disentangling the dynamical architecture of social brains. In our ongoing research, we have used dual-electroencephalography (EEG) to study neuromarker dynamics during synchronic interactions in which pairs of subjects coordinate behavior spontaneously and intentionally (social coordination) and during diachronic transactions that require subjects to perceive or behave in turn (action observation, delayed imitation). In this paper, after outlining our dynamical approach to the neurophysiological basis of social behavior, we examine commonalities and differences in the neuromarkers that are recruited for both kinds of tasks. We find the neuromarker landscape to be task-specific: synchronic paradigms of social coordination reveal medial mu, alpha and the phi complex as contributing neuromarkers. Diachronic tasks recruit alpha as well, in addition to lateral mu rhythms and the newly discovered nu and kappa rhythms whose functional significance is still unclear. Social coordination, observation, and delayed imitation share commonality of context: in each of our experiments, subjects exchanged information through visual perception and moved in similar ways. Nonetheless, there was little overlap between their neuromarkers, a result that hints strongly of task-specific neural mechanisms for social behavior. The only neuromarker that transcended both synchronic and diachronic social behaviors was the ubiquitous alpha rhythm, which appears to be a key signature of visually-mediated social behaviors. The present paper is both an entry

The coordination dynamics of social neuromarkers

Science.gov (United States)

Tognoli, Emmanuelle; Kelso, J. A. Scott

2015-01-01

Social behavior is a complex integrative function that entails many aspects of the brain’s sensory, cognitive, emotional and movement capacities. Its neural processes are seldom simultaneous but occur according to precise spatiotemporal choreographies, manifested by the coordination of their oscillations within and between brains. Methods with good temporal resolution can help to identify so-called “neuromarkers” of social function and aid in disentangling the dynamical architecture of social brains. In our ongoing research, we have used dual-electroencephalography (EEG) to study neuromarker dynamics during synchronic interactions in which pairs of subjects coordinate behavior spontaneously and intentionally (social coordination) and during diachronic transactions that require subjects to perceive or behave in turn (action observation, delayed imitation). In this paper, after outlining our dynamical approach to the neurophysiological basis of social behavior, we examine commonalities and differences in the neuromarkers that are recruited for both kinds of tasks. We find the neuromarker landscape to be task-specific: synchronic paradigms of social coordination reveal medial mu, alpha and the phi complex as contributing neuromarkers. Diachronic tasks recruit alpha as well, in addition to lateral mu rhythms and the newly discovered nu and kappa rhythms whose functional significance is still unclear. Social coordination, observation, and delayed imitation share commonality of context: in each of our experiments, subjects exchanged information through visual perception and moved in similar ways. Nonetheless, there was little overlap between their neuromarkers, a result that hints strongly of task-specific neural mechanisms for social behavior. The only neuromarker that transcended both synchronic and diachronic social behaviors was the ubiquitous alpha rhythm, which appears to be a key signature of visually-mediated social behaviors. The present paper is both an

Interactive Dynamic-System Simulation

CERN Document Server

Korn, Granino A

2010-01-01

Showing you how to use personal computers for modeling and simulation, Interactive Dynamic-System Simulation, Second Edition provides a practical tutorial on interactive dynamic-system modeling and simulation. It discusses how to effectively simulate dynamical systems, such as aerospace vehicles, power plants, chemical processes, control systems, and physiological systems. Written by a pioneer in simulation, the book introduces dynamic-system models and explains how software for solving differential equations works. After demonstrating real simulation programs with simple examples, the author

Modeling chemical kinetics graphically

NARCIS (Netherlands)

Heck, A.

2012-01-01

In literature on chemistry education it has often been suggested that students, at high school level and beyond, can benefit in their studies of chemical kinetics from computer supported activities. Use of system dynamics modeling software is one of the suggested quantitative approaches that could

Molecular dynamics simulations and quantum chemical calculations ...

African Journals Online (AJOL)

Molecular dynamic simulation results indicate that the imidazoline derivative molecules uses the imidazoline ring to effectively adsorb on the surface of iron, with the alkyl hydrophobic tail forming an n shape (canopy like covering) at geometry optimization and at 353 K. The n shape canopy like covering to a large extent may ...

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. Biman Jana. Articles written in Journal of Chemical Sciences. Volume 119 Issue 5 September 2007 pp 343-350. Orientational dynamics and energy landscape features of thermotropic liquid crystals: An analogy with supercooled liquids · Biman Jana Biman Bagchi.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. Charusita Chakravarty. Articles written in Journal of Chemical Sciences. Volume 121 Issue 5 September 2009 pp 913-919. Evaluation of collective transport properties of ionic melts from molecular dynamics simulations · Manish Agarwal Charusita Chakravarty · More Details ...

Can self-verification strivings fully transcend the self-other barrier? Seeking verification of ingroup identities.

Science.gov (United States)

Gómez, Angel; Seyle, D Conor; Huici, Carmen; Swann, William B

2009-12-01

Recent research has demonstrated self-verification strivings in groups, such that people strive to verify collective identities, which are personal self-views (e.g., "sensitive") associated with group membership (e.g., "women"). Such demonstrations stop short of showing that the desire for self-verification can fully transcend the self-other barrier, as in people working to verify ingroup identities (e.g., "Americans are loud") even when such identities are not self-descriptive ("I am quiet and unassuming"). Five studies focus on such ingroup verification strivings. Results indicate that people prefer to interact with individuals who verify their ingroup identities over those who enhance these identities (Experiments 1-5). Strivings for ingroup identity verification were independent of the extent to which the identities were self-descriptive but were stronger among participants who were highly invested in their ingroup identities, as reflected in high certainty of these identities (Experiments 1-4) and high identification with the group (Experiments 1-5). In addition, whereas past demonstrations of self-verification strivings have been limited to efforts to verify the content of identities (Experiments 1 to 3), the findings also show that they strive to verify the valence of their identities (i.e., the extent to which the identities are valued; Experiments 4 and 5). Self-verification strivings, rather than self-enhancement strivings, appeared to motivate participants' strivings for ingroup identity verification. Links to collective self-verification strivings and social identity theory are discussed.

Subverting the pastoral: the transcendence of space and place in J.M. Coetzee’s Disgrace

Directory of Open Access Journals (Sweden)

S. Smit-Marais

2006-07-01

Full Text Available This article investigates how J.M. Coetzee’s “Disgrace” (1999 – portrayed as a postcolonial and postmodern fictional event – embodies, problematises and subverts the vision of the pastoral farm novel tradition by transcending traditional configurations of space and place. The novel offers a rather bleak apocalyptic vision of gender roles, racial relationships and family relations in post-apartheid South Africa and expresses the socio-political tensions pertaining to the South African landscape in terms of personal relationships. As a fictional reworking of the farm novel, “Disgrace” draws on the tradition’s anxieties about the rights of (white ownership, but within a post-apartheid context. As such, “Disgrace” challenges the pastoral farm novel’s “dream topography” (Coetzee, 1988:6 of the family farm ruled by the patriarch – a topography inscribed – with the help of the invisible labour of black hands – as a legacy of power and ownership to be inherited and cultivated in perpetuity. Accordingly, the concept “farm” is portrayed as a contested and liminal space inscribed with a history of violence and dispossession – a dystopia. This article therefore conceptualises “Disgrace” as an antipastoral farm novel that reconfigures the concept “farm” – within the context of the South African reality – by subverting, inverting and parodying the structures of space and place postulated by the pastoral farm novel.

Coarse grain model for coupled thermo-mechano-chemical processes and its application to pressure-induced endothermic chemical reactions

International Nuclear Information System (INIS)

Antillon, Edwin; Banlusan, Kiettipong; Strachan, Alejandro

2014-01-01

We extend a thermally accurate model for coarse grain dynamics (Strachan and Holian 2005 Phys. Rev. Lett. 94 014301) to enable the description of stress-induced chemical reactions in the degrees of freedom internal to the mesoparticles. Similar to the breathing sphere model, we introduce an additional variable that describes the internal state of the particles and whose dynamics is governed both by an internal potential energy function and by interparticle forces. The equations of motion of these new variables are derived from a Hamiltonian and the model exhibits two desired features: total energy conservation and Galilean invariance. We use a simple model material with pairwise interactions between particles and study pressure-induced chemical reactions induced by hydrostatic and uniaxial compression. These examples demonstrate the ability of the model to capture non-trivial processes including the interplay between mechanical, thermal and chemical processes of interest in many applications. (paper)

Evidence for Dynamic Chemical Kinetics at Individual Molecular Ruthenium Catalysts.

Science.gov (United States)

Easter, Quinn T; Blum, Suzanne A

2018-02-05

Catalytic cycles are typically depicted as possessing time-invariant steps with fixed rates. Yet the true behavior of individual catalysts with respect to time is unknown, hidden by the ensemble averaging inherent to bulk measurements. Evidence is presented for variable chemical kinetics at individual catalysts, with a focus on ring-opening metathesis polymerization catalyzed by the second-generation Grubbs' ruthenium catalyst. Fluorescence microscopy is used to probe the chemical kinetics of the reaction because the technique possesses sufficient sensitivity for the detection of single chemical reactions. Insertion reactions in submicron regions likely occur at groups of many (not single) catalysts, yet not so many that their unique kinetic behavior is ensemble averaged. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Transnational Chinese Sphere in Singapore: Dynamics, Transformations and Characteristics

Directory of Open Access Journals (Sweden)

Hong Liu

2012-01-01

Full Text Available Based upon an empirical analysis of Singaporean Chinese’s intriguing and changing linkages with China over the past half century, this paper suggests that multi-layered interactions between the Chinese diaspora and the homeland have led to the formulation of an emerging transnational Chinese social sphere, which has three main characteristics: First, it is a space for communication by ethnic Chinese abroad with their hometown/ homeland through steady and extensive flows of people, ideas, goods and capital that transcend the nation-state borders, although states also play an important role in shaping the nature and characteristics of these flows. Second, this transnational social sphere constitutes a dynamic interface between economy, politics and culture, which has contributed to creating a collective diasporic identity as well as social and business networks. Third, the key institutional mechanism of the transnational social sphere is various types of Chinese organizations – ranging from hometown associations to professional organizations – which serve as integral components of Chinese social and business networks.

Quantum and classical studies of collisional excitation in H + CO and two other projects in theoretical chemical dynamics

International Nuclear Information System (INIS)

Geiger, L.C.

1985-01-01

This dissertation is a collection of four projects in theoretical chemical dynamics. In the first two projects collisional excitation in H + CO was studied using the quasiclassical trajectory method and the quantum infinite order sudden approximation (QIOS). Integral cross sections calculated using these methods were found to agree well with experimental and classical IOS results. The trajectory study was also used to examine the effects of potential energy surface features on the dynamics. Two surfaces were examined: a fitted surface based on ab initio points and a global ab initio surface. Next, the quasiclassical trajectory method was used to obtain cross sections and rate constants for O + H 2 → OH + H and analogous deuterium isotope reactions. The results using the Johnson and Winter surface agreed well with those of transition state theory (TST) and experiment, except for O + HD → OH + D. TST rate constants were calculated using an ab initio surface. These results were in poor agreement with calculations using the Johnson and Winter surface. A theory of action-angle variables for coupled oscillator systems was developed in the fourth project

Exact results in the large system size limit for the dynamics of the chemical master equation, a one dimensional chain of equations.

Science.gov (United States)

Martirosyan, A; Saakian, David B

2011-08-01

We apply the Hamilton-Jacobi equation (HJE) formalism to solve the dynamics of the chemical master equation (CME). We found exact analytical expressions (in large system-size limit) for the probability distribution, including explicit expression for the dynamics of variance of distribution. We also give the solution for some simple cases of the model with time-dependent rates. We derived the results of the Van Kampen method from the HJE approach using a special ansatz. Using the Van Kampen method, we give a system of ordinary differential equations (ODEs) to define the variance in a two-dimensional case. We performed numerics for the CME with stationary noise. We give analytical criteria for the disappearance of bistability in the case of stationary noise in one-dimensional CMEs.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. K Anbalagan. Articles written in Journal of Chemical Sciences. Volume 116 Issue 2 March 2004 pp 119-127. Adsorption dynamics and equilibrium studies of Zn (II) onto chitosan · G Karthikeyan K Anbalagan N Muthulakshmi Andal · More Details Abstract Fulltext PDF.

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences. G Karthikeyan. Articles written in Journal of Chemical Sciences. Volume 116 Issue 2 March 2004 pp 119-127. Adsorption dynamics and equilibrium studies of Zn (II) onto chitosan · G Karthikeyan K Anbalagan N Muthulakshmi Andal · More Details Abstract Fulltext PDF.

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

Science.gov (United States)

Sornborger, Andrew T.; Stancil, Phillip; Geller, Michael R.

2018-05-01

One of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born-Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈ 10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3-8 channels and circuit depths < 1000.

RICE: a computer program for multicomponent chemically reactive flows at all speeds

International Nuclear Information System (INIS)

Rivard, W.C.; Farmer, O.A.; Butler, T.D.

1974-11-01

The fluid dynamics of chemically reactive mixtures are calculated at arbitrary flow speeds with the RICE program. The dynamics are governed by the two-dimensional, time-dependent Navier-Stokes equations together with the species transport equations and the mass-action rate equations for the chemical reactions. The mass and momentum equations for the mixture are solved implicitly by the ICE technique. The equations for total energy and species transport are solved explicitly while the chemical rate equations are solved implicitly with a time step that may be a submultiple of the hydrodynamic time step. Application is made to continuous wave HF chemical lasers to compute the supersonic mixing and chemical reactions that take place in the lasing cavity. (U.S.)

Interaction of 3D dewetting nanodroplets on homogeneous and chemically heterogeneous substrates

International Nuclear Information System (INIS)

Asgari, M; Moosavi, A

2014-01-01

Long-time interaction of dewetting nanodroplets is investigated using a long-wave approximation method. Although three-dimensional (3D) droplets evolution dynamics exhibits qualitative behavior analogous to two-dimensional (2D) dynamics, there is an extensive quantitative difference between them. 3D dynamics is substantially faster than 2D dynamics. This can be related to the larger curvature and, as a consequence, the larger Laplace pressure difference between the droplets in 3D systems. The influence of various chemical heterogeneities on the behavior of droplets has also been studied. In the case of gradient surfaces, it is shown how the gradient direction could change the dynamics. For a chemical step located between the droplets, the dynamics is enhanced or weakened depending on the initial configuration of the system. (paper)

Chemical Sciences Division annual report 1994

Energy Technology Data Exchange (ETDEWEB)

NONE

1995-06-01

The division is one of ten LBL research divisions. It is composed of individual research groups organized into 5 scientific areas: chemical physics, inorganic/organometallic chemistry, actinide chemistry, atomic physics, and chemical engineering. Studies include structure and reactivity of critical reaction intermediates, transients and dynamics of elementary chemical reactions, and heterogeneous and homogeneous catalysis. Work for others included studies of superconducting properties of high-{Tc} oxides. In FY 1994, the division neared completion of two end-stations and a beamline for the Advanced Light Source, which will be used for combustion and other studies. This document presents summaries of the studies.

Using Analogies to Prevent Misconceptions about Chemical Equilibrium

Science.gov (United States)

Sahin Pekmez, Esin

2010-01-01

The main purpose of this study was to find the effectiveness of using analogies to prevent misconceptions about chemical equilibrium. Nineteen analogies, which were based on dynamic aspects of chemical equilibrium and application of Le Chatelier's principle, were developed. The participations of this study consisted of 11th grade students (n: 151)…

Dynamical Timescale of Pre-collapse Evolution Inferred from Chemical Distribution in the Taurus Molecular Cloud-1 (TMC-1) Filament

Energy Technology Data Exchange (ETDEWEB)

Choi, Yunhee; Lee, Jeong-Eun [School of Space Research, Kyung Hee University, 1732, Deogyeong-daero, Giheung-gu, Yongin-si, Gyeonggi-do 17104 (Korea, Republic of); Bourke, Tyler L. [Square Kilometre Array Organisation, Jodrell Bank Observatory, Lower Withington, Cheshire SK11 9DL (United Kingdom); II, Neal J. Evans, E-mail: yunhee.choi@khu.ac.kr, E-mail: jeongeun.lee@khu.ac.kr [Department of Astronomy, University of Texas at Austin, 2515 Speedway, Stop C1400, Austin, TX 78712-1205 (United States)

2017-04-01

We present observations and analyses of the low-mass star-forming region, Taurus Molecular Cloud-1 (TMC-1). CS ( J = 2–1)/N{sub 2}H{sup +} ( J = 1–0) and C{sup 17}O ( J = 2–1)/C{sup 18}O ( J = 2–1) were observed with the Five College Radio Astronomy Observatory and the Seoul Radio Astronomy Observatory, respectively. In addition, Spitzer infrared data and 1.2 mm continuum data observed with Max-Planck Millimetre Bolometer are used. We also perform chemical modeling to investigate the relative molecular distributions of the TMC-1 filament. Based on Spitzer observations, there is no young stellar object along the TMC-1 filament, while five Class II and one Class I young stellar objects are identified outside the filament. The comparison between column densities calculated from dust continuum and C{sup 17}O 2–1 line emission shows that CO is depleted much more significantly in the ammonia peak than in the cyanopolyyne peak, while the column densities calculated from the dust continuum are similar at the two peaks. N{sub 2}H{sup +} is not depleted much in either peak. According to our chemical calculation, the differential chemical distribution in the two peaks can be explained by different timescales required to reach the same density, i.e., by different dynamical processes.

The dynamic behavior of the exohedral transition metal complexes ...

Indian Academy of Sciences (India)

NAIWRIT KARMODAK

Special Issue on THEORETICAL CHEMISTRY/CHEMICAL DYNAMICS. The dynamic behavior ... The ab initio molecular dynamic simulations were performed at. 1200 K to ... boron clusters and the nature of polyhedral boranes suggested that ...

Does the QCD vacuum build up a colour chemical potential dynamically?

International Nuclear Information System (INIS)

Sailer, K.; Greiner, W.

1998-01-01

The one-loop effective theory is found for QCD assuming an overcritical homogeneous gluon vector potential background that corresponds to a non-vanishing colour chemical potential. It is found that the vacuum is unstable against building up a non-vanishing colour chemical potential for sufficiently large number of flavours. (author)

Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation.

Science.gov (United States)

Nomura, Ken-Ichi; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya; van Duin, Adri C T; Goddard, William A

2007-10-05

Mechanical stimuli in energetic materials initiate chemical reactions at shock fronts prior to detonation. Shock sensitivity measurements provide widely varying results, and quantum-mechanical calculations are unable to handle systems large enough to describe shock structure. Recent developments in reactive force-field molecular dynamics (ReaxFF-MD) combined with advances in parallel computing have paved the way to accurately simulate reaction pathways along with the structure of shock fronts. Our multimillion-atom ReaxFF-MD simulations of l,3,5-trinitro-l,3,5-triazine (RDX) reveal that detonation is preceded by a transition from a diffuse shock front with well-ordered molecular dipoles behind it to a disordered dipole distribution behind a sharp front.

Effects of Graphene Oxide and Chemically-Reduced Graphene Oxide on the Dynamic Mechanical Properties of Epoxy Amine Composites

Directory of Open Access Journals (Sweden)

Cristina Monteserín

2017-09-01

Full Text Available Composites based on epoxy/graphene oxide (GO and epoxy/reduced graphene oxide (rGO were investigated for thermal-mechanical performance focusing on the effects of the chemical groups present on nanoadditive-enhanced surfaces. GO and rGO obtained in the present study have been characterized by Fourier transform infrared spectroscopy (FTIR, X-ray photoelectron spectroscopy (XPS, and X-ray powder diffraction (XRD demonstrating that materials with different oxidation degrees have been obtained. Thereafter, GO/epoxy and rGO/epoxy nanocomposites were successfully prepared and thoroughly characterized by dynamic mechanical thermal analysis (DMTA and transmission electron microscopy (TEM. A significant increase in the glass transition temperature was found in comparison with the neat epoxy. The presence of functional groups on the graphene surface leads to chemical interactions between these functional groups on GO and rGO surfaces with the epoxy, contributing to the possible formation of covalent bonds between GO and rGO with the matrix. The presence of oxidation groups on GO also contributes to an improved exfoliation, intercalation, and distribution of the GO sheets in the composites with respect to the rGO based composites.

The dimensional assessment of personality in pathologic and social gamblers: the role of novelty seeking and self-transcendence.

Science.gov (United States)

Martinotti, Giovanni; Andreoli, Sara; Giametta, Emanuela; Poli, Valeria; Bria, Pietro; Janiri, Luigi

2006-01-01

A few personality traits are characteristic of pathologic gamblers (PGs), but it is not clear if and how their personality profile differs from that of non-pathologic gamblers (non-PGs). Sixty-five non-clinical subjects, differentiated into non-PGs and PGs with the means of the South Oak Gambling Screen (SOGS) and Diagnostic and Statistical Manual of Mental Disorders-Fourth Edition-Text Revision (DSM-IV-TR) criteria, were administered with the Temperament and Character Inventory; their values were compared with those of control subjects (CS). Novelty seeking (NS) and self-transcendence (ST) values were higher whereas self-directedness and cooperativeness values were lower in PGs with respect to both non-PGs and CS. A positive correlation was noted between SOGS score and NS (r = 0.40) and ST (r = 0.50) values, as well as a significant positive dependence between SOGS score and a family history of gambling (t = 2.816; P = .007). The subsamples of PGs reporting a parental involvement in gambling showed higher NS than the remaining PGs. Specific temperamental and character dimensions, especially NS and ST, differentiated PGs from both non-PGs and CS; the identification of a personality profile at risk for problem gambling may represent an important predictor of outcome and constitute a possible target for specific treatment approaches.

Paper spray mass spectrometry applied in the monitoring of a chemical system in dynamic chemical equilibrium: the redox process of methylene blue.

Science.gov (United States)

de Paula, Camila Cristina Almeida; Valadares, Alberto; Jurisch, Marina; Piccin, Evandro; Augusti, Rodinei

2016-05-15

The monitoring of chemical systems in dynamic equilibrium is not an easy task. This is due to the high rate at which the system returns to equilibrium after being perturbed, which hampers the possibility of following the aftereffects of the disturbance. In this context, it is necessary to use a fast analytical technique that requires no (or minimal) sample preparation, and which is capable of monitoring the species constituting the system in equilibrium. Paper spray ionization mass spectrometry (PS-MS), a recently introduced ambient ionization technique, has such characteristics and hence was chosen for monitoring a model system: the redox process of methylene blue. The model system evaluated herein was composed of three cationic species of methylene blue (MB), which coexist in a dynamic redox system: (1) [MB](+) of m/z 284 (cationic MB); (2) [MB + H + e](+•) of m/z 285 (the protonated form of a transient species resulting from the reduction of [MB](+) ); (3) [MB + 2H + 2e](+) or [leuco-MB + H](+) of m/z 286 (the protonated leuco form of MB). Aliquots of a MB solution were collected before and after the addition of a reducing agent (metallic zinc) and directly analyzed by PS-MS for identification of the predominant cationic species at different conditions. The mass spectra revealed that before the addition of the reducing agent the ion of m/z 284 (cationic MB) is the unique species. Upon the addition of the reducing agent and acid, however, the solution continuously undergo discoloration while reduced species derived directly from cationic MB (m/z 285 and 286) are detected in the mass spectra with increasing intensities. Fragmentation patterns obtained for each ionic species, i.e. [MB](+) , [MB + H + e](+•) and [leuco-MB + H](+) , shown to be consistent with the proposed structures. The PS-MS technique proved to be suitable for an in situ and 'near' real-time analysis of the dynamic equilibrium involving the redox of MB in aqueous medium. The data clearly

Supporting interpretation of dynamic simulation. Application to chemical kinetic models; Aides a l`interpretation de simulations dynamiques. Application aux modeles de cinetique chimique

Energy Technology Data Exchange (ETDEWEB)

Braunschweig, B

1998-04-22

Numerous scientific and technical domains make constant use of dynamical simulations. Such simulators are put in the hands of a growing number of users. This phenomenon is due both to the extraordinary increase in computing performance, and to better graphical user interfaces which make simulation models easy to operate. But simulators are still computer programs which produce series of numbers from other series of numbers, even if they are displayed graphically. This thesis presents new interaction paradigms between a dynamical simulator and its user. The simulator produces a self-made interpretation of its results, thanks to a dedicated representation of its domain with objects. It shows dominant cyclic mechanisms identified by their instantaneous loop gain estimates, it uses a notion of episodes for splitting the simulation into homogeneous time intervals, and completes this by animations which rely on the graphical structure of the system. These new approaches are demonstrated with examples from chemical kinetics, because of the energic and exemplary characteristics of the encountered behaviors. They are implemented in the Spike software, Software Platform for Interactive Chemical Kinetics Experiments. Similar concepts are also shown in two other domains: interpretation of seismic wave propagation, and simulation of large projects. (author) 95 refs.

Chemical phenomena under severe accident conditions

International Nuclear Information System (INIS)

Powers, D.A.

1988-01-01

A severe nuclear reactor accident is expected to involve a vast number of chemical processes. The chemical processes of major safety significance begin with the production of hydrogen during steam oxidation of fuel cladding. Physico-chemical changes in the fuel and the vaporization of radionuclides during reactor accidents have captured much of the attention of the safety community in recent years. Protracted chemical interactions of core debris with structural concrete mark the conclusion of dynamic events in a severe accident. An overview of the current understanding of chemical processes in severe reactor accident is provided in this paper. It is shown that most of this understanding has come from application of findings from other fields though a few areas have in the past been subject to in-depth study of a fundamental nature. Challenges in the study of severe accident chemistry are delineated

Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics.

Science.gov (United States)

Guo, Dezhou; Zybin, Sergey V; An, Qi; Goddard, William A; Huang, Fenglei

2016-01-21

The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman-Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave for sustained detonation. This provides the critical properties and product kinetics for input to macroscale continuum simulations of energetic materials. We propose the ReaxFF Reactive Dynamics to CJ point protocol (Rx2CJ) for predicting the CJ state parameters, providing the means to predict the performance of new materials prior to synthesis and characterization, allowing the simulation based design to be done in silico. Our Rx2CJ method is based on atomistic reactive molecular dynamics (RMD) using the QM-derived ReaxFF force field. We validate this method here by predicting the CJ point and detonation products for three typical energetic materials. We find good agreement between the predicted and experimental detonation velocities, indicating that this method can reliably predict the CJ state using modest levels of computation.

Chemistry of carbon in dynamic sodium

Energy Technology Data Exchange (ETDEWEB)

Lievens, F; Casteels, F [SCK/CEN, Mol (Belgium)

1980-05-01

The chemistry of carbon in sodium is described by its chemical activity measurements using alloy monitor foils, by its behaviour in the heat exchanger of the Na 2 sodium loop after 60,000 hours of operation, and by measurements with on-line meters. Efforts toward the identification of the carbon chemical states present in dynamic sodium, and responsible for the carbon chemical activity, are described. (author)

Chemistry of carbon in dynamic sodium

International Nuclear Information System (INIS)

Lievens, F.; Casteels, F.

1980-01-01

The chemistry of carbon in sodium is described by its chemical activity measurements using alloy monitor foils, by its behaviour in the heat exchanger of the Na 2 sodium loop after 60,000 hours of operation, and by measurements with on-line meters. Efforts toward the identification of the carbon chemical states present in dynamic sodium, and responsible for the carbon chemical activity, are described. (author)

Dynamics of Chemical and Charge Transfer Reactions of Molecular Dications: IV. Proton Transfer and Reactions of Dication Isomers in the CHCl2+ +D2 System

Czech Academy of Sciences Publication Activity Database

Roithová, Jana; Žabka, Ján; Hrušák, Jan; Thissen, R.; Herman, Zdeněk

2003-01-01

Roč. 107, - (2003), s. 7347-7354 ISSN 1089-5639 R&D Projects: GA ČR GA203/00/0632; GA AV ČR KJB4040302 Grant - others:Barrande(FR) 2002-013-1 Institutional research plan: CEZ:AV0Z4040901 Keywords : dynamics of chemical * molecular dications * proton transfer Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.792, year: 2003

Biofiltration of airborne VOCs with green wall systems-Microbial and chemical dynamics.

Science.gov (United States)

Mikkonen, A; Li, T; Vesala, M; Saarenheimo, J; Ahonen, V; Kärenlampi, S; Blande, J D; Tiirola, M; Tervahauta, A

2018-05-06

Botanical air filtration is a promising technology for reducing indoor air contaminants, but the underlying mechanisms need better understanding. Here, we made a set of chamber fumigation experiments of up to 16 weeks of duration, to study the filtration efficiencies for seven volatile organic compounds (VOCs; decane, toluene, 2-ethylhexanol, α-pinene, octane, benzene, and xylene) and to monitor microbial dynamics in simulated green wall systems. Biofiltration functioned on sub-ppm VOC levels without concentration-dependence. Airflow through the growth medium was needed for efficient removal of chemically diverse VOCs, and the use of optimized commercial growth medium further improved the efficiency compared with soil and Leca granules. Experimental green wall simulations using these components were immediately effective, indicating that initial VOC removal was largely abiotic. Golden pothos plants had a small additional positive impact on VOC filtration and bacterial diversity in the green wall system. Proteobacteria dominated the microbiota of rhizosphere and irrigation water. Airborne VOCs shaped the microbial communities, enriching potential VOC-utilizing bacteria (especially Nevskiaceae and Patulibacteraceae) in the irrigation water, where much of the VOC degradation capacity of the biofiltration systems resided. These results clearly show the benefits of active air circulation and optimized growth media in modern green wall systems. © 2018 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Sustainable Water Systems for the City of Tomorrow—A Conceptual Framework

Science.gov (United States)

Urban water systems are an example of complex, dynamic human-environment coupled systems, which exhibit emergent behaviors that transcends individual scientific disciplines. While previous siloed approaches to water services (i.e., water resources, drinking water, wastewater, and...

Molecular beam studies of reaction dynamics

International Nuclear Information System (INIS)

Lee, Yuan T.

1991-03-01

The major thrust of this research project is to elucidate detailed dynamics of simple elementary reactions that are theoretically important and to unravel the mechanism of complex chemical reactions or photochemical processes that play important roles in many macroscopic processes. Molecular beams of reactants are used to study individual reactive encounters between molecules or to monitor photodissociation events in a collision-free environment. Most of the information is derived from measurement of the product fragment energy, angular, and state distributions. Recent activities are centered on the mechanisms of elementary chemical reactions involving oxygen atoms with unsaturated hydrocarbons, the dynamics of endothermic substitution reactions, the dependence of the chemical reactivity of electronically excited atoms on the alignment of excited orbitals, the primary photochemical processes of polyatomic molecules, intramolecular energy transfer of chemically activated and locally excited molecules, the energetics of free radicals that are important to combustion processes, the infrared-absorption spectra of carbonium ions and hydrated hydronium ions, and bond-selective photodissociation through electric excitation

Molecular beam studies of reaction dynamics

Energy Technology Data Exchange (ETDEWEB)

Lee, Y.T. [Lawrence Berkeley Laboratory, CA (United States)

1993-12-01

The major thrust of this research project is to elucidate detailed dynamics of simple elementary reactions that are theoretically important and to unravel the mechanism of complex chemical reactions or photochemical processes that play important roles in many macroscopic processes. Molecular beams of reactants are used to study individual reactive encounters between molecules or to monitor photodissociation events in a collision-free environment. Most of the information is derived from measurement of the product fragment energy, angular, and state distributions. Recent activities are centered on the mechanisms of elementary chemical reactions involving oxygen atoms with unsaturated hydrocarbons, the dynamics of endothermic substitution reactions, the dependence of the chemical reactivity of electronically excited atoms on the alignment of excited orbitals, the primary photochemical processes of polyatomic molecules, intramolecular energy transfer of chemically activated and locally excited molecules, the energetics of free radicals that are important to combustion processes, the infrared-absorption spectra of carbonium ions and hydrated hydronium ions, and bond-selective photodissociation through electric excitation.

Probabilistic validation of protein NMR chemical shift assignments

International Nuclear Information System (INIS)

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

2016-01-01

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

Probabilistic validation of protein NMR chemical shift assignments

Energy Technology Data Exchange (ETDEWEB)

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

2016-01-15

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

Pulse-density modulation control of chemical oscillation far from equilibrium in a droplet open-reactor system.

Science.gov (United States)

Sugiura, Haruka; Ito, Manami; Okuaki, Tomoya; Mori, Yoshihito; Kitahata, Hiroyuki; Takinoue, Masahiro

2016-01-20

The design, construction and control of artificial self-organized systems modelled on dynamical behaviours of living systems are important issues in biologically inspired engineering. Such systems are usually based on complex reaction dynamics far from equilibrium; therefore, the control of non-equilibrium conditions is required. Here we report a droplet open-reactor system, based on droplet fusion and fission, that achieves dynamical control over chemical fluxes into/out of the reactor for chemical reactions far from equilibrium. We mathematically reveal that the control mechanism is formulated as pulse-density modulation control of the fusion-fission timing. We produce the droplet open-reactor system using microfluidic technologies and then perform external control and autonomous feedback control over autocatalytic chemical oscillation reactions far from equilibrium. We believe that this system will be valuable for the dynamical control over self-organized phenomena far from equilibrium in chemical and biomedical studies.

Coupling dynamics and chemistry in the air pollution modelling of street canyons: A review.

Science.gov (United States)

Zhong, Jian; Cai, Xiao-Ming; Bloss, William James

2016-07-01

Air pollutants emitted from vehicles in street canyons may be reactive, undergoing mixing and chemical processing before escaping into the overlying atmosphere. The deterioration of air quality in street canyons occurs due to combined effects of proximate emission sources, dynamical processes (reduced dispersion) and chemical processes (evolution of reactive primary and formation of secondary pollutants). The coupling between dynamics and chemistry plays a major role in determining street canyon air quality, and numerical model approaches to represent this coupling are reviewed in this article. Dynamical processes can be represented by Computational Fluid Dynamics (CFD) techniques. The choice of CFD approach (mainly the Reynolds-Averaged Navier-Stokes (RANS) and Large-Eddy Simulation (LES) models) depends on the computational cost, the accuracy required and hence the application. Simplified parameterisations of the overall integrated effect of dynamics in street canyons provide capability to handle relatively complex chemistry in practical applications. Chemical processes are represented by a chemical mechanism, which describes mathematically the chemical removal and formation of primary and secondary species. Coupling between these aspects needs to accommodate transport, dispersion and chemical reactions for reactive pollutants, especially fast chemical reactions with time scales comparable to or shorter than those of typical turbulent eddies inside the street canyon. Different approaches to dynamical and chemical coupling have varying strengths, costs and levels of accuracy, which must be considered in their use for provision of reference information concerning urban canopy air pollution to stakeholders considering traffic and urban planning policies. Copyright © 2016 Elsevier Ltd. All rights reserved.

Using 1H and 13C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach.

Science.gov (United States)

Nguyen, Q Nhu N; Schwochert, Joshua; Tantillo, Dean J; Lokey, R Scott

2018-05-10

Solving conformations of cyclic peptides can provide insight into structure-activity and structure-property relationships, which can help in the design of compounds with improved bioactivity and/or ADME characteristics. The most common approaches for determining the structures of cyclic peptides are based on NMR-derived distance restraints obtained from NOESY or ROESY cross-peak intensities, and 3J-based dihedral restraints using the Karplus relationship. Unfortunately, these observables are often too weak, sparse, or degenerate to provide unequivocal, high-confidence solution structures, prompting us to investigate an alternative approach that relies only on 1H and 13C chemical shifts as experimental observables. This method, which we call conformational analysis from NMR and density-functional prediction of low-energy ensembles (CANDLE), uses molecular dynamics (MD) simulations to generate conformer families and density functional theory (DFT) calculations to predict their 1H and 13C chemical shifts. Iterative conformer searches and DFT energy calculations on a cyclic peptide-peptoid hybrid yielded Boltzmann ensembles whose predicted chemical shifts matched the experimental values better than any single conformer. For these compounds, CANDLE outperformed the classic NOE- and 3J-coupling-based approach by disambiguating similar β-turn types and also enabled the structural elucidation of the minor conformer. Through the use of chemical shifts, in conjunction with DFT and MD calculations, CANDLE can help illuminate conformational ensembles of cyclic peptides in solution.

Assessing the chemical contamination dynamics in a mixed land use stream system

DEFF Research Database (Denmark)

Sonne, Anne Thobo; McKnight, Ursula S.; Rønde, Vinni

2017-01-01

Traditionally, the monitoring of streams for chemical and ecological status has been limited to surface water concentrations, where the dominant focus has been on general water quality and the risk for eutrophication. Mixed land use stream systems, comprising urban areas and agricultural production......, are challenging to assess with multiple chemical stressors impacting stream corridors. New approaches are urgently needed for identifying relevant sources, pathways and potential impacts for implementation of suitable source management and remedial measures. We developed a method for risk assessing chemical...... stressors in these systems and applied the approach to a 16-km groundwater-fed stream corridor (Grindsted, Denmark). Three methods were combined: (i) in-stream contaminant mass discharge for source quantification, (ii) Toxic Units and (iii) environmental standards. An evaluation of the chemical quality...

Geochemical induced degradation of environmental chemicals

Energy Technology Data Exchange (ETDEWEB)

Parlar, H

1984-09-01

Attempts to correlate the concentration of organic chemicals in the environment with their production figures have resulted in a large deficit; this includes environmental chemicals such as chlorinated hydrocarbons. It has been assumed that analytical errors accounted for this deficit. Another explanation, however, allows for reactions of compounds under biotic and abiotic conditions. Because of the biostability of many organic chemicals biological transformation mechanisms can bring about slight change only. By contrast, abiotic environmental factors such as the UV-irradiation or decomposition on natural surfaces contribute considerably to the transformation of this substance class. An investigation of such abiotic charges of organic chemicals must therefore pay particular attention to dynamic and catalytic effects primarily attributable to the respective molecular state and interactions with the environment. This paper deals with the photoinduced reactions of organic substances adsorbed on natural surfaces and their significance for the degradability of environmental chemicals.

Two-color QCD with non-zero chiral chemical potential

Energy Technology Data Exchange (ETDEWEB)

Braguta, V.V. [Institute for High Energy Physics NRC “Kurchatov Institute' ,142281 Protvino (Russian Federation); Far Eastern Federal University, School of Biomedicine,690950 Vladivostok (Russian Federation); Goy, V.A. [Far Eastern Federal University, School of Natural Sciences,690950 Vladivostok (Russian Federation); Ilgenfritz, E.M. [Joint Institute for Nuclear Research,BLTP, 141980 Dubna (Russian Federation); Kotov, A.Yu. [Institute of Theoretical and Experimental Physics,117259 Moscow (Russian Federation); Molochkov, A.V. [Far Eastern Federal University, School of Biomedicine,690950 Vladivostok (Russian Federation); Müller-Preussker, M.; Petersson, B. [Humboldt-Universität zu Berlin, Institut für Physik,12489 Berlin (Germany)

2015-06-16

The phase diagram of two-color QCD with non-zero chiral chemical potential is studied by means of lattice simulation. We focus on the influence of a chiral chemical potential on the confinement/deconfinement phase transition and the breaking/restoration of chiral symmetry. The simulation is carried out with dynamical staggered fermions without rooting. The dependences of the Polyakov loop, the chiral condensate and the corresponding susceptibilities on the chiral chemical potential and the temperature are presented. The critical temperature is observed to increase with increasing chiral chemical potential.

Dynamical equilibration in strongly-interacting parton-hadron matter

Directory of Open Access Journals (Sweden)

Gorenstein M.

2011-04-01

Full Text Available We study the kinetic and chemical equilibration in 'infinite' parton-hadron matter within the Parton-Hadron-String Dynamics transport approach, which is based on a dynamical quasiparticle model for partons matched to reproduce lattice-QCD results – including the partonic equation of state – in thermodynamic equilibrium. The 'infinite' matter is simulated within a cubic box with periodic boundary conditions initialized at different baryon density (or chemical potential and energy density. The transition from initially pure partonic matter to hadronic degrees of freedom (or vice versa occurs dynamically by interactions. Different thermody-namical distributions of the strongly-interacting quark-gluon plasma (sQGP are addressed and discussed.

Application of dynamic Bayesian network to risk analysis of domino effects in chemical infrastructures

International Nuclear Information System (INIS)

Khakzad, Nima

2015-01-01

A domino effect is a low frequency high consequence chain of accidents where a primary accident (usually fire and explosion) in a unit triggers secondary accidents in adjacent units. High complexity and growing interdependencies of chemical infrastructures make them increasingly vulnerable to domino effects. Domino effects can be considered as time dependent processes. Thus, not only the identification of involved units but also their temporal entailment in the chain of accidents matter. More importantly, in the case of domino-induced fires which can generally last much longer compared to explosions, foreseeing the temporal evolution of domino effects and, in particular, predicting the most probable sequence of accidents (or involved units) in a domino effect can be of significance in the allocation of preventive and protective safety measures. Although many attempts have been made to identify the spatial evolution of domino effects, the temporal evolution of such accidents has been overlooked. We have proposed a methodology based on dynamic Bayesian network to model both the spatial and temporal evolutions of domino effects and also to quantify the most probable sequence of accidents in a potential domino effect. The application of the developed methodology has been demonstrated via a hypothetical fuel storage plant. - Highlights: • A Dynamic Bayesian Network methodology has been developed to model domino effects. • Considering time-dependencies, both spatial and temporal evolutions of domino effects have been modeled. • The concept of most probable sequence of accidents has been proposed instead of the most probable combination of accidents. • Using backward analysis, the most vulnerable units have been identified during a potential domino effect. • The proposed methodology does not need to identify a unique primary unit (accident) for domino effect modeling

A Unification between Dynamical System Theory and Thermodynamics Involving an Energy, Mass, and Entropy State Space Formalism

Directory of Open Access Journals (Sweden)

Wassim M. Haddad

2013-05-01

Full Text Available In this paper, we combine the two universalisms of thermodynamics and dynamical systems theory to develop a dynamical system formalism for classical thermodynamics. Specifically, using a compartmental dynamical system energy flow model involving heat flow, work energy, and chemical reactions, we develop a state-space dynamical system model that captures the key aspects of thermodynamics, including its fundamental laws. In addition, we show that our thermodynamically consistent dynamical system model is globally semistable with system states converging to a state of temperature equipartition. Furthermore, in the presence of chemical reactions, we use the law of mass-action and the notion of chemical potential to show that the dynamic system states converge to a state of temperature equipartition and zero affinity corresponding to a state of chemical equilibrium.

Microbial dynamics during and after in situ chemical oxidation of chlorinated solvents

NARCIS (Netherlands)

Sutton, N.B.; Atashgahi, S.; Wal, van der J.; Wijn, G.; Grotenhuis, J.T.C.; Smidt, H.; Rijnaarts, H.

2015-01-01

In situ chemical oxidation (ISCO) followed by a bioremediation step is increasingly being considered as an effective biphasic technology. Information on the impact of chemical oxidants on organohalide respiring bacteria (OHRB), however, is largely lacking. Therefore, we used quantitative PCR (qPCR)

Study of spatially extended dynamical systems using probabilistic cellular automata

International Nuclear Information System (INIS)

Vanag, Vladimir K

1999-01-01

Spatially extended dynamical systems are ubiquitous and include such things as insect and animal populations; complex chemical, technological, and geochemical processes; humanity itself, and much more. It is clearly desirable to have a certain universal tool with which the highly complex behaviour of nonlinear dynamical systems can be analyzed and modelled. For this purpose, cellular automata seem to be good candidates. In the present review, emphasis is placed on the possibilities that various types of probabilistic cellular automata (PCA), such as DSMC (direct simulation Monte Carlo) and LGCA (lattice-gas cellular automata), offer. The methods are primarily designed for modelling spatially extended dynamical systems with inner fluctuations accounted for. For the Willamowskii-Roessler and Oregonator models, PCA applications to the following problems are illustrated: the effect of fluctuations on the dynamics of nonlinear systems; Turing structure formation; the effect of hydrodynamic modes on the behaviour of nonlinear chemical systems (stirring effects); bifurcation changes in the dynamical regimes of complex systems with restricted geometry or low spatial dimension; and the description of chemical systems in microemulsions. (reviews of topical problems)

Releasing Effect of Individual Potential: Formation of Productive Collective and Children's Self-Transcendence in a Chinese School.

Science.gov (United States)

Wu, Aruna; Li, Xiao-Wen; Zhang, Qian

2017-09-01

We describe the intricate relations between social demand structures and their role in facilitation of individual development of children and teachers in a Chinese classroom. The relationship of an individual to the immediate social group is further qualified by the inclusion in a collective which enables the participants to transform their individual self-structures through taking on social roles in everyday collective activities, which release further potential for their individual development. We describe that releasing effect in the case of an intervention program in a Chinese school for the children of rural migrants re-settled in a city, demonstrating gradually how the inter-individual competitive orientation promoted by autocratic teaching style becomes transformed into collective good oriented joint actions towards excellence in educational endeavors (Jiti). The productive nature of the Jiti makes an ecology with multiple nested and open systems, in which every group and student is producer and consumer of each other, and personal self-transcendence is actualized in the process. The releasing effect is demonstrated through observing the co-emergence of new forms of progressive conduct and new problems, presented in pupils' positive participation in activities. The description of the intervention in a Chinese school provides us with insight on how concrete social inclusion frameworks with the underpinning Chinese philosophy of "acting up to trends" can prevent the emergence of direct animosities and lead to new integration of self and society.

Dynamical, structural and chemical heterogeneities in a binary metallic glass-forming liquid

Science.gov (United States)

Puosi, F.; Jakse, N.; Pasturel, A.

2018-04-01

As it approaches the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamic is believed to be responsible for different phenomena including non-exponential relaxation and the breakdown of the Stokes-Einstein relation. Understanding the relationships between dynamical heterogeneities and local structure in metallic liquids and glasses is a major scientific challenge. Here we use classical molecular dynamics simulations to study the atomic dynamics and microscopic structure of Cu50Zr50 alloy in the supercooling regime. Dynamical heterogeneities are identified via an isoconfigurational analysis. We demonstrate the transition from isolated to clustering low mobility with decreasing temperature. These slow clusters, whose sizes grow upon cooling, are also associated with concentration fluctuations, characterized by a Zr-enriched phase, with a composition CuZr2 . In addition, a structural analysis of slow clusters based on Voronoi tessellation evidences an increase with respect of the bulk system of the fraction of Cu atoms having a local icosahedral order. These results are in agreement with the consolidated scenario of the relevant role played by icosahedral order in the dynamic slowing-down in supercooled metal alloys.

A MODELING AND SIMULATION LANGUAGE FOR BIOLOGICAL CELLS WITH COUPLED MECHANICAL AND CHEMICAL PROCESSES.

Science.gov (United States)

Somogyi, Endre; Glazier, James A

2017-04-01

Biological cells are the prototypical example of active matter. Cells sense and respond to mechanical, chemical and electrical environmental stimuli with a range of behaviors, including dynamic changes in morphology and mechanical properties, chemical uptake and secretion, cell differentiation, proliferation, death, and migration. Modeling and simulation of such dynamic phenomena poses a number of computational challenges. A modeling language describing cellular dynamics must naturally represent complex intra and extra-cellular spatial structures and coupled mechanical, chemical and electrical processes. Domain experts will find a modeling language most useful when it is based on concepts, terms and principles native to the problem domain. A compiler must then be able to generate an executable model from this physically motivated description. Finally, an executable model must efficiently calculate the time evolution of such dynamic and inhomogeneous phenomena. We present a spatial hybrid systems modeling language, compiler and mesh-free Lagrangian based simulation engine which will enable domain experts to define models using natural, biologically motivated constructs and to simulate time evolution of coupled cellular, mechanical and chemical processes acting on a time varying number of cells and their environment.

Engineering Microbial Metabolite Dynamics and Heterogeneity.

Science.gov (United States)

Schmitz, Alexander C; Hartline, Christopher J; Zhang, Fuzhong

2017-10-01

As yields for biological chemical production in microorganisms approach their theoretical maximum, metabolic engineering requires new tools, and approaches for improvements beyond what traditional strategies can achieve. Engineering metabolite dynamics and metabolite heterogeneity is necessary to achieve further improvements in product titers, productivities, and yields. Metabolite dynamics, the ensemble change in metabolite concentration over time, arise from the need for microbes to adapt their metabolism in response to the extracellular environment and are important for controlling growth and productivity in industrial fermentations. Metabolite heterogeneity, the cell-to-cell variation in a metabolite concentration in an isoclonal population, has a significant impact on ensemble productivity. Recent advances in single cell analysis enable a more complete understanding of the processes driving metabolite heterogeneity and reveal metabolic engineering targets. The authors present an overview of the mechanistic origins of metabolite dynamics and heterogeneity, why they are important, their potential effects in chemical production processes, and tools and strategies for engineering metabolite dynamics and heterogeneity. The authors emphasize that the ability to control metabolite dynamics and heterogeneity will bring new avenues of engineering to increase productivity of microbial strains. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Consequence and Resilience Modeling for Chemical Supply Chains

Science.gov (United States)

Stamber, Kevin L.; Vugrin, Eric D.; Ehlen, Mark A.; Sun, Amy C.; Warren, Drake E.; Welk, Margaret E.

2011-01-01

The U.S. chemical sector produces more than 70,000 chemicals that are essential material inputs to critical infrastructure systems, such as the energy, public health, and food and agriculture sectors. Disruptions to the chemical sector can potentially cascade to other dependent sectors, resulting in serious national consequences. To address this concern, the U.S. Department of Homeland Security (DHS) tasked Sandia National Laboratories to develop a predictive consequence modeling and simulation capability for global chemical supply chains. This paper describes that capability , which includes a dynamic supply chain simulation platform called N_ABLE(tm). The paper also presents results from a case study that simulates the consequences of a Gulf Coast hurricane on selected segments of the U.S. chemical sector. The case study identified consequences that include impacted chemical facilities, cascading impacts to other parts of the chemical sector. and estimates of the lengths of chemical shortages and recovery . Overall. these simulation results can DHS prepare for and respond to actual disruptions.

Génius srdce a krize moderního umění. Organicko-estetické pojetí člověka u Friedricha Nietzscheho jako pozadí pro diskuzi o umění v Čechách čtyřicátých let // The Genius of the Heart and the Crisis of Modern Art. Friedrich Nietzsche’s Organical-Aesthetic Concept of the Human as Background for the debate on art in the Czech 1940’s

Directory of Open Access Journals (Sweden)

Tereza Jelínková

2016-06-01

Full Text Available The article employs Nietzsche’s concept of creativity as the main axis of human existence in order to provide a philosophically substantiated overview of the understanding of the position of the artist and the arts in a society construed upon the state of crisis of the Christian-moral idea of transcendence, as it was developed in the 1940’s discourse on the arts. The topic is gradually approached from three perspectives. The starting point is the notion of transcendence as an anthropological constant and the notion of the artistic form as its realization. Part 2 develops the idea of an aesthetic, ‘translatingʼ relationship to the world, and finds the source of transcendence precisely in the organic character of human existence. Part 3 then pursues the possibilities of a recovery of the complementarity between the profane and the sacred, which, eventually, brings about a rehabilitation of the profane and launches the dynamics of the ambivalent position of the artist in society.

Cooperative unfolding of apolipoprotein A-1 induced by chemical denaturation.

Science.gov (United States)

Eckhardt, D; Li-Blatter, X; Schönfeld, H-J; Heerklotz, H; Seelig, J

2018-05-25

Apolipoprotein A-1 (Apo A-1) plays an important role in lipid transfer and obesity. Chemical unfolding of α-helical Apo A-1 is induced with guanidineHCl and monitored with differential scanning calorimetry (DSC) and CD spectroscopy. The unfolding enthalpy and the midpoint temperature of unfolding decrease linearly with increasing guanidineHCl concentration, caused by the weak binding of denaturant. At room temperature, binding of 50-60 molecules guanidineHCl leads to a complete Apo A-1 unfolding. The entropy of unfolding decreases to a lesser extent than the unfolding enthalpy. Apo A-1 chemical unfolding is a dynamic multi-state equilibrium that is analysed with the Zimm-Bragg theory modified for chemical unfolding. The chemical Zimm-Bragg theory predicts the denaturant binding constant K D and the protein cooperativity σ. Chemical unfolding of Apo A-1 is two orders of magnitude less cooperative than thermal unfolding. The free energy of thermal unfolding is ~0.2 kcal/mol per amino acid residue and ~1.0 kcal/mol for chemical unfolding at room temperature. The Zimm-Bragg theory calculates conformational probabilities and the chemical Zimm-Bragg theory predicts stretches of α-helical segments in dynamic equilibrium, unfolding and refolding independently and fast. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

NATO Advanced Research Workshop on The Theory of Chemical Reaction Dynamics

CERN Document Server

1986-01-01

The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational­ rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For al...

Computational fluid dynamics simulation for chemical looping combustion of coal in a dual circulation fluidized bed

International Nuclear Information System (INIS)

Su, Mingze; Zhao, Haibo; Ma, Jinchen

2015-01-01

Highlights: • CFD simulation of a 5 kW_t_h CLC reactor of coal was conducted. • Gas leakage, flow pattern and combustion efficiency of the reactor was analyzed. • Optimal condition was achieved based on operation characteristics understanding. - Abstract: A dual circulation fluidized bed system is widely accepted for chemical looping combustion (CLC) for enriching CO_2 from the utilization of fossil fuels. Due to the limitations of the measurement, the details of multiphase reactive flows in the interconnected fluidized bed reactors are difficult to obtain. Computational Fluid Dynamics (CFD) simulation provides a promising method to understand the hydrodynamics, chemical reaction, and heat and mass transfers in CLC reactors, which are very important for the rational design, optimal operation, and scaling-up of the CLC system. In this work, a 5 kW_t_h coal-fired CLC dual circulation fluidized bed system, which was developed by our research group, was first simulated for understanding gas leakage, flow pattern and combustion efficiency. The simulation results achieved good agreement with the experimental measurements, which validates the simulation model. Subsequently, to improve the combustion efficiency, a new operation condition was simulated by increasing the reactor temperature and decreasing the coal feeding. An improvement in the combustion efficiency was attained, and the simulation results for the new operation condition were also validated by the experimental measurements in the same CLC combustor. All of the above processes demonstrated the validity and usefulness of the simulation results to improve the CLC reactor operation.

Some Sensitivity Studies of Chemical Transport Simulated in Models of the Soil-Plant-Litter System

Energy Technology Data Exchange (ETDEWEB)

Begovich, C.L.

2002-10-28

Fifteen parameters in a set of five coupled models describing carbon, water, and chemical dynamics in the soil-plant-litter system were varied in a sensitivity analysis of model response. Results are presented for chemical distribution in the components of soil, plants, and litter along with selected responses of biomass, internal chemical transport (xylem and phloem pathways), and chemical uptake. Response and sensitivity coefficients are presented for up to 102 model outputs in an appendix. Two soil properties (chemical distribution coefficient and chemical solubility) and three plant properties (leaf chemical permeability, cuticle thickness, and root chemical conductivity) had the greatest influence on chemical transport in the soil-plant-litter system under the conditions examined. Pollutant gas uptake (SO{sub 2}) increased with change in plant properties that increased plant growth. Heavy metal dynamics in litter responded to plant properties (phloem resistance, respiration characteristics) which induced changes in the chemical cycling to the litter system. Some of the SO{sub 2} and heavy metal responses were not expected but became apparent through the modeling analysis.

Mechanical properties of moso bamboo treated with chemical agents

Science.gov (United States)

Benhua Fei; Zhijia Liu; Zehui Jiang; Zhiyong Cai

2013-01-01

Bamboo is a type of biomass material and has great potential as a bioenergy resource for the future in China. Surface chemical and thermal–mechanical behavior play an important role in the manufacturing process of bamboo composites and pellets. In this study, moso bamboo was treated by sodium hydrate solution and acetic acid solution. Surface chemical and dynamic...

Wise reasoning in the face of everyday life challenges

NARCIS (Netherlands)

Grossmann, Igor; Gerlach, Tanja M.; Denissen, J.J.A.

2016-01-01

How stable vs. dynamic is wisdom in daily life? We conducted a daily diary study of wise reasoning (WR) by recording people's reflections on daily challenges in terms of three facets: intellectual humility, self-transcendence, and consideration of others' perspectives/compromise. We observed

Exploring Chemical Equilibrium with Poker Chips: A General Chemistry Laboratory Exercise

Science.gov (United States)

Bindel, Thomas H.

2012-01-01

A hands-on laboratory exercise at the general chemistry level introduces students to chemical equilibrium through a simulation that uses poker chips and rate equations. More specifically, the exercise allows students to explore reaction tables, dynamic chemical equilibrium, equilibrium constant expressions, and the equilibrium constant based on…

Development of a Procedure to Apply Detailed Chemical Kinetic Mechanisms to CFD Simulations as Post Processing

DEFF Research Database (Denmark)

Skjøth-Rasmussen, Martin Skov; Glarborg, Peter; Jensen, Anker

2003-01-01

mechanism. It involves post-processing of data extracted from computational fluid dynamics simulations. Application of this approach successfully describes combustion chemistry in a standard swirl burner, the so-called Harwell furnace. Nevertheless, it needs validation against more complex combustion models......It is desired to make detailed chemical kinetic mechanisms applicable to the complex geometries of practical combustion devices simulated with computational fluid dynamics tools. This work presents a novel general approach to combining computational fluid dynamics and a detailed chemical kinetic...

Effects of sample injection amount and time-of-flight mass spectrometric detection dynamic range on metabolome analysis by high-performance chemical isotope labeling LC-MS.

Science.gov (United States)

Zhou, Ruokun; Li, Liang

2015-04-06

The effect of sample injection amount on metabolome analysis in a chemical isotope labeling (CIL) liquid chromatography-mass spectrometry (LC-MS) platform was investigated. The performance of time-of-flight (TOF) mass spectrometers with and without a high-dynamic-range (HD) detection system was compared in the analysis of (12)C2/(13)C2-dansyl labeled human urine samples. An average of 1635 ± 21 (n = 3) peak pairs or putative metabolites was detected using the HD-TOF-MS, compared to 1429 ± 37 peak pairs from a conventional or non-HD TOF-MS. In both instruments, signal saturation was observed. However, in the HD-TOF-MS, signal saturation was mainly caused by the ionization process, while in the non-HD TOF-MS, it was caused by the detection process. To extend the MS detection range in the non-HD TOF-MS, an automated switching from using (12)C to (13)C-natural abundance peaks for peak ratio calculation when the (12)C peaks are saturated has been implemented in IsoMS, a software tool for processing CIL LC-MS data. This work illustrates that injecting an optimal sample amount is important to maximize the metabolome coverage while avoiding the sample carryover problem often associated with over-injection. A TOF mass spectrometer with an enhanced detection dynamic range can also significantly increase the number of peak pairs detected. In chemical isotope labeling (CIL) LC-MS, relative metabolite quantification is done by measuring the peak ratio of a (13)C2-/(12)C2-labeled peak pair for a given metabolite present in two comparative samples. The dynamic range of peak ratio measurement does not need to be very large, as only subtle changes of metabolite concentrations are encountered in most metabolomic studies where relative metabolome quantification of different groups of samples is performed. However, the absolute concentrations of different metabolites can be very different, requiring a technique to provide a wide detection dynamic range to allow the detection of as

Spectroscopic analyses of chemical adaptation processes within microalgal biomass in response to changing environments

Energy Technology Data Exchange (ETDEWEB)

Vogt, Frank, E-mail: fvogt@utk.edu; White, Lauren

2015-03-31

Highlights: • Microalgae transform large quantities of inorganics into biomass. • Microalgae interact with their growing environment and adapt their chemical composition. • Sequestration capabilities are dependent on cells’ chemical environments. • We develop a chemometric hard-modeling to describe these chemical adaptation dynamics. • This methodology will enable studies of microalgal compound sequestration. - Abstract: Via photosynthesis, marine phytoplankton transforms large quantities of inorganic compounds into biomass. This has considerable environmental impacts as microalgae contribute for instance to counter-balancing anthropogenic releases of the greenhouse gas CO{sub 2}. On the other hand, high concentrations of nitrogen compounds in an ecosystem can lead to harmful algae blooms. In previous investigations it was found that the chemical composition of microalgal biomass is strongly dependent on the nutrient availability. Therefore, it is expected that algae’s sequestration capabilities and productivity are also determined by the cells’ chemical environments. For investigating this hypothesis, novel analytical methodologies are required which are capable of monitoring live cells exposed to chemically shifting environments followed by chemometric modeling of their chemical adaptation dynamics. FTIR-ATR experiments have been developed for acquiring spectroscopic time series of live Dunaliella parva cultures adapting to different nutrient situations. Comparing experimental data from acclimated cultures to those exposed to a chemically shifted nutrient situation reveals insights in which analyte groups participate in modifications of microalgal biomass and on what time scales. For a chemometric description of these processes, a data model has been deduced which explains the chemical adaptation dynamics explicitly rather than empirically. First results show that this approach is feasible and derives information about the chemical biomass

Spectroscopic analyses of chemical adaptation processes within microalgal biomass in response to changing environments

International Nuclear Information System (INIS)

Vogt, Frank; White, Lauren

2015-01-01

Highlights: • Microalgae transform large quantities of inorganics into biomass. • Microalgae interact with their growing environment and adapt their chemical composition. • Sequestration capabilities are dependent on cells’ chemical environments. • We develop a chemometric hard-modeling to describe these chemical adaptation dynamics. • This methodology will enable studies of microalgal compound sequestration. - Abstract: Via photosynthesis, marine phytoplankton transforms large quantities of inorganic compounds into biomass. This has considerable environmental impacts as microalgae contribute for instance to counter-balancing anthropogenic releases of the greenhouse gas CO 2 . On the other hand, high concentrations of nitrogen compounds in an ecosystem can lead to harmful algae blooms. In previous investigations it was found that the chemical composition of microalgal biomass is strongly dependent on the nutrient availability. Therefore, it is expected that algae’s sequestration capabilities and productivity are also determined by the cells’ chemical environments. For investigating this hypothesis, novel analytical methodologies are required which are capable of monitoring live cells exposed to chemically shifting environments followed by chemometric modeling of their chemical adaptation dynamics. FTIR-ATR experiments have been developed for acquiring spectroscopic time series of live Dunaliella parva cultures adapting to different nutrient situations. Comparing experimental data from acclimated cultures to those exposed to a chemically shifted nutrient situation reveals insights in which analyte groups participate in modifications of microalgal biomass and on what time scales. For a chemometric description of these processes, a data model has been deduced which explains the chemical adaptation dynamics explicitly rather than empirically. First results show that this approach is feasible and derives information about the chemical biomass adaptations

The RAVE-on Catalog of Stellar Atmospheric Parameters and Chemical Abundances for Chemo-dynamic Studies in the Gaia Era

Energy Technology Data Exchange (ETDEWEB)

Casey, Andrew R.; Hawkins, Keith; Koposov, Sergey; Sanders, Jason; Gilmore, Gerry [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Hogg, David W. [Simons Center for Data Analysis, 160 Fifth Avenue, 7th Floor, New York, NY 10010 (United States); Ness, Melissa; Rix, Hans-Walter [Max-Planck-Institut für Astronomie, Königstuhl 17, D-69117 Heidelberg (Germany); Kordopatis, Georges; Kunder, Andrea; Steinmetz, Matthias; Enke, Harry [Leibniz-Institut für Astrophysik Potsdam (AIP), An der Sternwarte 16, D-14482 Potsdam (Germany); Zwitter, Tomaž; Matijevič, Gal [University of Ljubljana, Faculty of Mathematics and Physics, Jadranska 19, 1000 Ljubljana (Slovenia); Freeman, Kenneth C.; Casagrande, Luca [Research School of Astronomy and Astrophysics, Mount Stromlo Observatory, The Australian National University, ACT 2611 (Australia); Seabroke, George [Mullard Space Science Laboratory, University College London, Holmbury St. Mary, Dorking, RH5 6NT (United Kingdom); Bienaymé, Olivier [Observatoire astronomique de Strasbourg, Université de Strasbourg, CNRS, UMR 7550, 11 rue de l’Université, F-67000 Strasbourg (France); Bland-Hawthorn, Joss [Sydney Institute for Astronomy, School of Physics, University of Sydney, NSW 2006 (Australia); Gibson, Brad K. [E.A. Milne Centre for Astrophysics, University of Hull, Hull, HU6 7RX (United Kingdom); and others

2017-05-01

The orbits, atmospheric parameters, chemical abundances, and ages of individual stars in the Milky Way provide the most comprehensive illustration of galaxy formation available. The Tycho- Gaia Astrometric Solution (TGAS) will deliver astrometric parameters for the largest ever sample of Milky Way stars, though its full potential cannot be realized without the addition of complementary spectroscopy. Among existing spectroscopic surveys, the RAdial Velocity Experiment (RAVE) has the largest overlap with TGAS (≳200,000 stars). We present a data-driven re-analysis of 520,781 RAVE spectra using The Cannon . For red giants, we build our model using high-fidelity APOGEE stellar parameters and abundances for stars that overlap with RAVE. For main sequence and sub-giant stars, our model uses stellar parameters from the K2/EPIC . We derive and validate effective temperature T {sub eff}, surface gravity log g , and chemical abundances of up to seven elements (O, Mg, Al, Si, Ca, Fe, and Ni). We report a total of 1,685,851 elemental abundances with a typical precision of 0.07 dex, a substantial improvement over previous RAVE data releases. The synthesis of RAVE-on and TGAS is the most powerful data set for chemo-dynamic analyses of the Milky Way ever produced.

Switching dynamics in reaction networks induced by molecular discreteness

International Nuclear Information System (INIS)

Togashi, Yuichi; Kaneko, Kunihiko

2007-01-01

To study the fluctuations and dynamics in chemical reaction processes, stochastic differential equations based on the rate equation involving chemical concentrations are often adopted. When the number of molecules is very small, however, the discreteness in the number of molecules cannot be neglected since the number of molecules must be an integer. This discreteness can be important in biochemical reactions, where the total number of molecules is not significantly larger than the number of chemical species. To elucidate the effects of such discreteness, we study autocatalytic reaction systems comprising several chemical species through stochastic particle simulations. The generation of novel states is observed; it is caused by the extinction of some molecular species due to the discreteness in their number. We demonstrate that the reaction dynamics are switched by a single molecule, which leads to the reconstruction of the acting network structure. We also show the strong dependence of the chemical concentrations on the system size, which is caused by transitions to discreteness-induced novel states

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

KAUST Repository

Suleimanov, Yu.V.

2013-03-01

We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any complexity in their full dimensionality. The program has been tested for the H+H2, H+CH 4, OH+CH4 and H+C2H6 reactions. © 2012 Elsevier B.V. All rights reserved.

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

KAUST Repository

Suleimanov, Yu.V.; Allen, J.W.; Green, W.H.

2013-01-01

We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any complexity in their full dimensionality. The program has been tested for the H+H2, H+CH 4, OH+CH4 and H+C2H6 reactions. © 2012 Elsevier B.V. All rights reserved.

Bicanonical ab Initio Molecular Dynamics for Open Systems.

Science.gov (United States)

Frenzel, Johannes; Meyer, Bernd; Marx, Dominik

2017-08-08

Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen [ J. Chem. Phys. 1995 , 102 , 2851 - 2863 ] to calculate chemical potentials of liquids and solids, an ab initio simulation technique is devised, which introduces a fictitious dynamics of two superimposed but otherwise independent periodic systems including full electronic structure, such that either the chemical potential or the average fractional particle number of a specific chemical species can be kept constant. As proof of concept, we demonstrate that solvation free energies can be computed from these bicanonical ab initio simulations upon directly superimposing pure bulk water and the respective aqueous solution being the two limiting systems. The method is useful in many circumstances, for instance for studying heterogeneous catalytic processes taking place on surfaces where the chemical potential of reactants rather than their number is controlled and opens a pathway toward ab initio simulations at constant electrochemical potential.

Chaos: Challenges from and to socio-spatial form and policy

Directory of Open Access Journals (Sweden)

Dimitrios S. Dendrinos

1997-01-01

Full Text Available A brief assessment is given of the major accomplishments made through the mathematics of chaos to the understanding of socio-spatial dynamics to date. Certain shortfalls are also presented, mostly associated with model testing and falsifiability which transcend socio-spatial dynamics. Beyond such shortcomings, lie an array of challenges for chaotic dynamics involving specifically socio-spatial form and policy. A few directions on meeting these challenges are suggested including the case of limited chaos.

'Thinking ill of others without sufficient warrant?' Transcending the accuracy-inaccuracy dualism in prejudice and stereotyping research.

Science.gov (United States)

Dixon, John

2017-03-01

Research on prejudice seeks to understand and transform inaccurate beliefs about others. Indeed, historically such research has offered a cautionary tale of the biased nature of human cognition. Recently, however, this view has been challenged by work defending the essential rationality of intergroup perception, a theme captured controversially in Jussim and colleagues' (2009) research on the 'unbearable accuracy of stereotyping'. The present paper argues that in its own terms the 'rationalist turn' in socio-cognitive research on stereotyping presents an important challenge to the prejudice tradition, raising troubling questions about its conceptual and empirical foundations. However, it also argues for the necessity of transcending those terms. By focusing on the correspondence between individual beliefs and the supposedly 'objective' characteristics of others, we neglect the historical and discursive practices through which the social realities that we 'perceive' are actively constructed and institutionalized. We mask their social origins, contested and perspectival nature, relativity, and relationship to wider structures of power. By implication, moving beyond the Allportian perspective that has dominated both the prejudice tradition and the emerging stereotype accuracy paradigm, we may now need to prioritize other kinds of questions. Reversing Allport's famous definition of prejudice, it may now be time to ask: How, and with what consequences, does 'thinking ill of others' become sufficiently warranted? How does such thinking become part of institutionalized relations of power and an accepted way of perceiving, evaluating and treating others? What should social psychologists be doing to challenge this state of affairs? © 2017 The British Psychological Society.

The direct measurement of the heteronuclear chemical shifts relative to tetramethylsilane

International Nuclear Information System (INIS)

Moritz, A.G.

1988-12-01

The measurement of heteronuclear chemical shifts using absolute frequencies of the heteronucleus and the 1 H resonance of tetramethylsilane has been examined. This method avoids the problems associated with external standards and gives results which can be obtained quickly and with high precision. The method has a number of advantages in the accurate measurement of chemical shifts, as for example 31 P in chemical warfare agents and related chemicals and allows multinuclear data to be obtained without dynamic range or potential interference problems. 15 refs., 4 tabs

Frictional melting dynamics in the upper conduit: A chemical answer to a complex physical question

Science.gov (United States)

Henton De Angelis, S.; Lavallee, Y.; Kendrick, J. E.; Hornby, A.; von Aulock, F. W.; Clesham, S.; Hirose, T.; Perugini, D.

2013-12-01

During volcanic eruptions the generation of frictional heat along the walls of the shallow conduit leads to melting of the rocks along the slip interface. Frictional melting has previously been described as a process out of thermodynamic equilibrium, but upon slip and mingling of the melt batches, homogeneity can be achieved, and may have an h important rheological control on the dynamics of slip. To test melt homogenization in the frictional melt zones of volcanic conduits we performed constant-rate slip experiments under controlled stress conditions using a high-velocity rotary shear apparatus. Volcanic dome samples from three different volcanoes (Volcán De Colima, Soufrière Hills Volcano and Santiaguito Volcano) were investigated. Each sample was subjected to a stress of 1 MPa and slip rate of 1 m/s. For each sample set 5 experiments were conducted: 1) experiment stopped at the onset of melting; 2) experiment stopped on the formation of a full melt layer; 3) experiment stopped after 5m of slip at steady state conditions; 4) experiment stopped after 10m of slip at steady state conditions; 5) experiment stopped after 15m of slip at steady state conditions. We analyzed the resulting proto-melt zones using micron sized X-ray spectroscopy in the high-brightness synchrotron beamline I18 (at Diamond Light Source UK). Particular focus was given to the concentration variance analysis of Rare Earth Elements as their mobilities can be used to precisely quantify the degree and timescale of homogenisation involved during frictional melting. This study refines our understanding of the chemical process of melting and mixing which carry important consequences for the rheological control on the physical dynamics of slip.

Antiparallel Dynamic Covalent Chemistries

NARCIS (Netherlands)

Matysiak, Bartosz M.; Nowak, Piotr; Cvrtila, Ivica; Pappas, Charalampos G.; Liu, Bin; Komaromy, David; Otto, Sijbren

2017-01-01

The ability to design reaction networks with high, but addressable complexity is a necessary prerequisite to make advanced functional chemical systems. Dynamic combinatorial chemistry has, proven to be a useful tool in achieving complexity, however with some limitations in controlling it. Herein we

Simulating chemical systems : MPI and GPU parallelization of novel SD algorithms

NARCIS (Netherlands)

Goga, N.

Molecular dynamics is used for simulating chemical systems with the goal of studying a large range of phenomena starting from cell structures to the design of new materials, drugs, etc. A very important component of molecular dynamics is the use of well-suited atomistic and molecular modelling of

Dynamic root uptake model for neutral lipophilic organics

DEFF Research Database (Denmark)

Trapp, Stefan

2002-01-01

and output to stem with the transpiration stream plus first-order metabolism and dilution by exponential growth. For chemicals with low or intermediate lipophilicity (log Kow , 2), there was no relevant difference between dynamic model and equilibrium approach. For lipophilic compounds, the dynamic model...

Isotope dependence of chemical erosion of carbon

International Nuclear Information System (INIS)

Reinhold, C.O.; Krstic, P.S.; Stuart, S.J.; Zhang, H.; Harris, P.R.; Meyer, F.W.

2010-01-01

We study the chemical erosion of hydrogen-supersaturated carbon due to bombardment by hydrogen isotopes H, D, and T at energies of 1-30 eV using classical molecular dynamics simulations. The chemical structure at the hydrogen-saturated interface (the distribution of terminal hydrocarbon moieties, in particular) shows a weak dependence on the mass of the impinging atoms. However, the sputtering yields increase considerably with increasing projectile mass. We analyze the threshold energies of chemical sputtering reaction channels and show that they are nearly mass independent, as expected from elementary bond-breaking chemical reactions involving hydrocarbons. Chemical sputtering yields for D impact are compared with new experimental data. Good agreement is found for small hydrocarbons but the simulations overestimate the production of large hydrocarbons for energies larger than 15 eV. We present a thorough analysis of the dependence of our simulations on the parameters of the bombardment schemes and discuss open questions and possible avenues for development.

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

Science.gov (United States)

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

2018-01-01

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

Connection between quantum systems involving the fourth Painlevé transcendent and k-step rational extensions of the harmonic oscillator related to Hermite exceptional orthogonal polynomial

Energy Technology Data Exchange (ETDEWEB)

Marquette, Ian, E-mail: i.marquette@uq.edu.au [School of Mathematics and Physics, The University of Queensland, Brisbane, QLD 4072 (Australia); Quesne, Christiane, E-mail: cquesne@ulb.ac.be [Physique Nucléaire Théorique et Physique Mathématique, Université Libre de Bruxelles, Campus de la Plaine CP229, Boulevard du Triomphe, B-1050 Brussels (Belgium)

2016-05-15

The purpose of this communication is to point out the connection between a 1D quantum Hamiltonian involving the fourth Painlevé transcendent P{sub IV}, obtained in the context of second-order supersymmetric quantum mechanics and third-order ladder operators, with a hierarchy of families of quantum systems called k-step rational extensions of the harmonic oscillator and related with multi-indexed X{sub m{sub 1,m{sub 2,…,m{sub k}}}} Hermite exceptional orthogonal polynomials of type III. The connection between these exactly solvable models is established at the level of the equivalence of the Hamiltonians using rational solutions of the fourth Painlevé equation in terms of generalized Hermite and Okamoto polynomials. We also relate the different ladder operators obtained by various combinations of supersymmetric constructions involving Darboux-Crum and Krein-Adler supercharges, their zero modes and the corresponding energies. These results will demonstrate and clarify the relation observed for a particular case in previous papers.

Chemical crosslinking and mass spectrometry studies of the structure and dynamics of membrane proteins and receptors.

Energy Technology Data Exchange (ETDEWEB)

Haskins, William E.; Leavell, Michael D.; Lane, Pamela; Jacobsen, Richard B.; Hong, Joohee; Ayson, Marites J.; Wood, Nichole L.; Schoeniger, Joseph S.; Kruppa, Gary Hermann; Sale, Kenneth L.; Young, Malin M.; Novak, Petr

2005-03-01

Membrane proteins make up a diverse and important subset of proteins for which structural information is limited. In this study, chemical cross-linking and mass spectrometry were used to explore the structure of the G-protein-coupled photoreceptor bovine rhodopsin in the dark-state conformation. All experiments were performed in rod outer segment membranes using amino acid 'handles' in the native protein sequence and thus minimizing perturbations to the native protein structure. Cysteine and lysine residues were covalently cross-linked using commercially available reagents with a range of linker arm lengths. Following chemical digestion of cross-linked protein, cross-linked peptides were identified by accurate mass measurement using liquid chromatography-fourier transform mass spectrometry and an automated data analysis pipeline. Assignments were confirmed and, if necessary, resolved, by tandem MS. The relative reactivity of lysine residues participating in cross-links was evaluated by labeling with NHS-esters. A distinct pattern of cross-link formation within the C-terminal domain, and between loop I and the C-terminal domain, emerged. Theoretical distances based on cross-linking were compared to inter-atomic distances determined from the energy-minimized X-ray crystal structure and Monte Carlo conformational search procedures. In general, the observed cross-links can be explained by re-positioning participating side-chains without significantly altering backbone structure. One exception, between C3 16 and K325, requires backbone motion to bring the reactive atoms into sufficient proximity for cross-linking. Evidence from other studies suggests that residues around K325 for a region of high backbone mobility. These findings show that cross-linking studies can provide insight into the structural dynamics of membrane proteins in their native environment.

Theory of Transcendent unity of Religion

Directory of Open Access Journals (Sweden)

Hossein Ali Torkamany

2015-09-01

community". The Important result of The difference between vertical understanding from the horizontalis in the unity of religion. by the witness of nation of Islam - meaning the mediator between God and the Prophet of the People, the context of the unity and conflict resolution among the people to be provided. According toShiacommentators , the"moderate community" have minimal meaning and not maximal. Obtained on Shia traditions "moderate community" composed of some and not all Muslims, and some commentators have argued that the Quran is clear and apparent in dissatisfaction with some Muslims. According to the inward interpretation of Islam and "transcendent unity of religion", one religion over other religions have placed, it is the unity of religions. In general, the Quran, have especial comment on religions and none of the current theories do not fully explain the Quran's view. Quran calls into the word of God equally between religions, but this call to Islam is for all and no one is not who excluded from the invitation. and also the belief of the Prophet vertical, household, community center Shiites and people can be people through Bit interpreted not all Muslims claim Islam. Another important point is that the starting point should be first religion of anyone. At the end we can say: the theory of "transcendent unity of religions", with a focus on the true Islam and monotheistic religions version of the possibility of unity, has the following unique features: • the need to penetration in religionand religious invitation to unity of the religious path unique to each of them • struggle with exclusivismand requirement for progress of Muslims in unity • minimalistic interpretation of the moderate nation and the vertical understanding of witness. • The Holy Qur'an • Azizan, Mehdi, 2007, Pluralism In Islamic Thought , marifat, Vol:16, No:10(121, 13-25 • Asadi, Mohammad,2009, The religious pluralists unsuccessful in appealing to divine names and attributes ,Quran

Co-exposure with fullerene may strengthen health effects of organic industrial chemicals.

Directory of Open Access Journals (Sweden)

Maili Lehto

Full Text Available In vitro toxicological studies together with atomistic molecular dynamics simulations show that occupational co-exposure with C60 fullerene may strengthen the health effects of organic industrial chemicals. The chemicals studied are acetophenone, benzaldehyde, benzyl alcohol, m-cresol, and toluene which can be used with fullerene as reagents or solvents in industrial processes. Potential co-exposure scenarios include a fullerene dust and organic chemical vapor, or a fullerene solution aerosolized in workplace air. Unfiltered and filtered mixtures of C60 and organic chemicals represent different co-exposure scenarios in in vitro studies where acute cytotoxicity and immunotoxicity of C60 and organic chemicals are tested together and alone by using human THP-1-derived macrophages. Statistically significant co-effects are observed for an unfiltered mixture of benzaldehyde and C60 that is more cytotoxic than benzaldehyde alone, and for a filtered mixture of m-cresol and C60 that is slightly less cytotoxic than m-cresol. Hydrophobicity of chemicals correlates with co-effects when secretion of pro-inflammatory cytokines IL-1β and TNF-α is considered. Complementary atomistic molecular dynamics simulations reveal that C60 co-aggregates with all chemicals in aqueous environment. Stable aggregates have a fullerene-rich core and a chemical-rich surface layer, and while essentially all C60 molecules aggregate together, a portion of organic molecules remains in water.

Proceedings of 20. Symposium of Malaysian Chemical Engineers (SOMChE 2006)

International Nuclear Information System (INIS)

2006-12-01

The objective of the symposium is to provide a platform for participants and relevant chemical engineering community to meet and encourage expertise and knowledge sharing and to allow recent chemical engineering research and innovation works to be properly documented, displayed and made known to interested parties. The subjects discussed are advanced material modeling and simulation bioprocess, catalysis, chemical engineering education (outcome-based education), computational fluid dynamics, drying technology, energy, environment, fine chemicals, food engineering, oil and gas, oleochemical, particle technology, petrochemical, pharmaceutical engineering, polymer technology, process control, process system, engineering, reaction engineering, renewable energy, separation

Journal of Chemical Sciences | Indian Academy of Sciences

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences; Volume 119; Issue 5. Controlling dynamics in diatomic systems ... Department of Chemistry, Panjab University, Chandigarh 160 014; Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032 ...

Intra- und intermolecular hydrogen bonds. Spectroscopic, quantum chemical and molecular dynamics studies

International Nuclear Information System (INIS)

Simperler, A.

1999-03-01

Intra- and intermolecular H-bonds have been investigated with spectroscopic, quantum chemical, and molecular dynamics methods. The work is divided into the following three parts: 1. Intramolecular interactions in ortho-substituted phenols. Theoretical and experimental data that characterizes the intramolecular hydrogen bonds in 48 different o-substituted phenols are discussed. The study covers various kinds of O-H ... Y -type interactions (Y= N, O, S, F, Cl, Br, I, C=C, C=-C, and C-=N). The bond strength sequences for several series of systematically related compounds as obtained from IR spectroscopy data (i.e., v(OH) stretching frequencies) are discussed and reproduced with several theoretical methods (B3LYP/6-31G(d,p), B3LYP/6-311G(d,p), B3LYP/6-31++G(d,p), B3LYP/DZVP, MP2/6-31G(d,p), and MP2/6-31++G(d,p) levels of theory). The experimentally determined sequences are interpreted in terms of the intrinsic properties of the molecules: hydrogen bond distances, Mulliken partial charges, van der Waals radii, and electron densities of the Y-proton acceptors. 2. Competitive hydrogen bonds and conformational equilibria in 2,6-disubstituted phenols containing two different carbonyl substituents. The rotational isomers of ten unsymmetrical 2,6-disubstituted phenols as obtained by combinations of five different carbonyl substituents (COOH, COOCH 3 , CHO, COCH 3 , and CONH 2 ) have been theoretically investigated at the B3LYP/6-31G(d,p) level of theory. The relative stability of four to five conformers of each compound were determined by full geometry optimization for free molecules as well as for molecules in reaction fields with dielectric constants up to ε=37.5. A comparison with IR spectroscopic data of available compounds revealed excellent agreement with the theoretically predicted stability sequences and conformational equilibria. The stability of a conformer could be interpreted to be governed by the following two contributions: (i) an attractive hydrogen bond

Chemical structure of the Chromophoric Dissolved Organic Matter (CDOM) fluorescent matter.

Science.gov (United States)

Blough, N. V.; Del Vecchio, R.; Cartisano, C. M.; Bianca, M.

2017-12-01

The structure(s), distribution and dynamics of CDOM have been investigated over the last several decades largely through optical spectroscopy (including both absorption and fluorescence) due to the fairly inexpensive instrumentation and the easy-to-gather data (over thousands published papers from 1990-2016). Yet, the chemical structure(s) of the light absorbing and emitting species or constituents within CDOM has only recently being proposed and tested through chemical manipulation of selected functional groups (such as carbonyl and carboxylic/phenolic containing molecules) naturally occurring within the organic matter pool. Similarly, fitting models (among which the PArallel FACtor analysis, PARAFAC) have been developed to better understand the nature of a subset of DOM, the CDOM fluorescent matter (FDOM). Fluorescence spectroscopy coupled with chemical tests and PARAFAC analyses could potentially provide valuable insights on CDOM sources and chemical nature of the FDOM pool. However, despite that applications (and publications) of PARAFAC model to FDOM have grown exponentially since its first application/publication (2003), a large fraction of such publications has misinterpreted the chemical meaning of the delivered PARAFAC `components' leading to more confusion than clarification on the nature, distribution and dynamics of the FDOM pool. In this context, we employed chemical manipulation of selected functional groups to gain further insights on the chemical structure of the FDOM and we tested to what extent the PARAFAC `components' represent true fluorophores through a controlled chemical approach with the ultimate goal to provide insights on the chemical nature of such `components' (as well as on the chemical nature of the FDOM) along with the advantages and limitations of the PARAFAC application.

Exploring the dynamics of reaction N((2)D)+C2H4 with crossed molecular-beam experiments and quantum-chemical calculations.

Science.gov (United States)

Lee, Shih-Huang; Chin, Chih-Hao; Chen, Wei-Kan; Huang, Wen-Jian; Hsieh, Chu-Chun

2011-05-14

We conducted the title reaction using a crossed molecular-beam apparatus, quantum-chemical calculations, and RRKM calculations. Synchrotron radiation from an undulator served to ionize selectively reaction products by advantage of negligibly small dissociative ionization. We observed two products with gross formula C(2)H(3)N and C(2)H(2)N associated with loss of one and two hydrogen atoms, respectively. Measurements of kinetic-energy distributions, angular distributions, low-resolution photoionization spectra, and branching ratios of the two products were carried out. Furthermore, we evaluated total branching ratios of various exit channels using RRKM calculations based on the potential-energy surface of reaction N((2)D)+C(2)H(4) established with the method CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p)+ZPE[B3LYP/6-311G(d,p)]. The combination of experimental and computational results allows us to reveal the reaction dynamics. The N((2)D) atom adds to the C=C π-bond of ethene (C(2)H(4)) to form a cyclic complex c-CH(2)(N)CH(2) that directly ejects a hydrogen atom or rearranges to other intermediates followed by elimination of a hydrogen atom to produce C(2)H(3)N; c-CH(2)(N)CH+H is the dominant product channel. Subsequently, most C(2)H(3)N radicals, notably c-CH(2)(N)CH, further decompose to CH(2)CN+H. This work provides results and explanations different from the previous work of Balucani et al. [J. Phys. Chem. A, 2000, 104, 5655], indicating that selective photoionization with synchrotron radiation as an ionization source is a good choice in chemical dynamics research.

Waiting Time Dynamics in Two-Dimensional Infrared Spectroscopy

NARCIS (Netherlands)

Jansen, Thomas L. C.; Knoester, Jasper

We review recent work on the waiting time dynamics of coherent two-dimensional infrared (2DIR) spectroscopy. This dynamics can reveal chemical and physical processes that take place on the femto- and picosecond time scale, which is faster than the time scale that may be probed by, for example,

Critique of the „official critique” of neoliberal reforms in higher education

Directory of Open Access Journals (Sweden)

Oskar Szwabowski

2013-01-01

Full Text Available In this article I criticise theoretical structure which is employed in critiquesof higher education reforms within the domain of pedagogy. I argue thatcritique of neoliberalism in education doesn’t recognise the dynamics of change and„necessity” of transformation. Both critique and defense of neoliberal reforms donot transcend capitalist „separation” and institutionalization typical of particularorders. In practical terms, it results in reactive resistance, either in the form of defenseof privileges of „leisure class or attempt to brink back the period of „class compromise”.In this way, it is not able to develop a radical practice, transcend „ideologicalstate apparatus” and produce a radical practice as well as education based on democracyand equality.

Biomolecular Modeling in a Process Dynamics and Control Course

Science.gov (United States)

Gray, Jeffrey J.

2006-01-01

I present modifications to the traditional course entitled, "Process dynamics and control," which I renamed "Modeling, dynamics, and control of chemical and biological processes." Additions include the central dogma of biology, pharmacokinetic systems, population balances, control of gene transcription, and large­-scale…

Revealing networks from dynamics: an introduction

International Nuclear Information System (INIS)

Timme, Marc; Casadiego, Jose

2014-01-01

What can we learn from the collective dynamics of a complex network about its interaction topology? Taking the perspective from nonlinear dynamics, we briefly review recent progress on how to infer structural connectivity (direct interactions) from accessing the dynamics of the units. Potential applications range from interaction networks in physics, to chemical and metabolic reactions, protein and gene regulatory networks as well as neural circuits in biology and electric power grids or wireless sensor networks in engineering. Moreover, we briefly mention some standard ways of inferring effective or functional connectivity. (topical review)

Energy consumption of chemical uranium enrichment

International Nuclear Information System (INIS)

Miyake, T.; Takeda, K.; Obanawa, H.

1987-01-01

A quantitative study of chemical separation energy for enriching uranium-235 by the redox chromatography was conducted. Isotope exchange reactions between U 4+ -UO 2 2+ ions in the enrichment column are maintained by the redox reactions. The chemical separation energy is ultimately supplied by hydrogen and oxygen gas for regenerating redox agents. The redox energy for the isotope separation is theoretically predicted as a function of the dynamic enrichment factor observed in the chromatographic development of uranium adsorption band. Thermodynamic treatments of the equilibrium reactions implies and inverse redox reaction which can be enhanced by the chemical potential of the ion-exchange reaction of oxidant. Experimental results showed 30 to 90% recovery of the redox energy by the inverse reaction. These results will devise a simplified redox chromatography process where a number of columns in one module is reduced

On transcending the impasse of respiratory motion correction applications in routine clinical imaging - a consideration of a fully automated data driven motion control framework

International Nuclear Information System (INIS)

Kesner, Adam L; Schleyer, Paul J; Büther, Florian; Walter, Martin A; Schäfers, Klaus P; Koo, Phillip J

2014-01-01

Positron emission tomography (PET) is increasingly used for the detection, characterization, and follow-up of tumors located in the thorax. However, patient respiratory motion presents a unique limitation that hinders the application of high-resolution PET technology for this type of imaging. Efforts to transcend this limitation have been underway for more than a decade, yet PET remains for practical considerations a modality vulnerable to motion-induced image degradation. Respiratory motion control is not employed in routine clinical operations. In this article, we take an opportunity to highlight some of the recent advancements in data-driven motion control strategies and how they may form an underpinning for what we are presenting as a fully automated data-driven motion control framework. This framework represents an alternative direction for future endeavors in motion control and can conceptually connect individual focused studies with a strategy for addressing big picture challenges and goals. The online version of this article (doi:10.1186/2197-7364-1-8) contains supplementary material, which is available to authorized users.

Dynamics of Catalyst Nanoparticles

DEFF Research Database (Denmark)

Hansen, Thomas Willum; Cavalca, Filippo; Wagner, Jakob Birkedal

and pharmaceuticals, and the cleanup of exhaust from automobiles and stationary power plants. Sintering, or thermal deactivation, is an important mechanism for the loss of catalyst activity. In order to initiate a systematic study of the dynamics and sintering of nanoparticles, various catalytic systems have been...... under gas exposure, dynamic phenomena such as sintering and growth can be observed with sub-Ångstrøm resolution. Metal nanoparticles contain the active sites in heterogeneous catalysts, which are important for many industrial applications including the production of clean fuels, chemicals...

Models for Dynamic Applications

DEFF Research Database (Denmark)

Sales-Cruz, Mauricio; Morales Rodriguez, Ricardo; Heitzig, Martina

2011-01-01

This chapter covers aspects of the dynamic modelling and simulation of several complex operations that include a controlled blending tank, a direct methanol fuel cell that incorporates a multiscale model, a fluidised bed reactor, a standard chemical reactor and finally a polymerisation reactor...... be applied to formulate, analyse and solve these dynamic problems and how in the case of the fuel cell problem the model consists of coupledmeso and micro scale models. It is shown how data flows are handled between the models and how the solution is obtained within the modelling environment....