bluuebunny/crossref_metadata_2025 huggingface dataset:
South Africa in Dutch children's literature, 1899-1901; The U-Huhu stories of Nynke van Hichtum
Authors: van Lierop-Debrauwer Helma
Published: January 2011

This article discusses one of the first series of Dutch children's books about South Africa analyzing both intentional authenticity as well as inadvertent colonialism.
Breaking new ground with Reviva Schermbrucker
Authors: Stone Ruth , Lehman Barbara A.
Published: January 2011

South African author Reviva Schermbrucker is profiled here, including her journey from teaching to educational publishing to writing for children and teens, exploring her own roots and experiences along the way. Additional information is available on her web site at: http://www.revivaschermbrucker.co.za
The proof is in the puddin': The German translation of Norman Lindsay's The Magic Pudding
Authors: Gerber Leah
Published: January 2011

Gerber grapples with issues of translating an Australian classic book for children into German with a careful consideration of how names, food words, rhymes, and humor may or may not cross cultures across time.
Childhood in a multicultural society?: Globalization, childhood, and cultural diversity in Norwegian children's literature
Authors: Ommundsen Åse Marie
Published: January 2011

Ommundsen examines the field of Norwegian children's literature for the presence of cultural attributes with interesting results.
Functions of Marijuana Use in College Students
Authors: Bates Julie K. , Accordino Michael P. , Hewes Robert L.
Published: January 2011

Hierarchical regression analysis was used to test the hypothesis that specific functional factors of marijuana use would predict past 30-day marijuana use in 425 college students more precisely than demographic variables alone. This hypothesis was confirmed. Functional factors of personal/physical enhancement as well as activity enhancement were significant predictors of 30-day marijuana use. Furthermore, this model explained over half of the variance of students' monthly marijuana use. Implications for future research and practice are discussed.
Transitions: A Mental Health Literacy Program for Postsecondary Students
Authors: Potvin-Boucher Jacqueline , Szumilas Magdalena , Sheikh Tabinda , Kutcher Stan
Published: January 2011

Enhancement of mental health literacy is a mental health promotion strategy that may be effective at destigmatizing mental illness and increasing self-seeking behavior. Transitions is a mental health literacy program intended to heighten students' awareness and discussion of mental health problems and promote help-seeking behaviors. Transitions was launched in Nova Scotia in 2007 and distributed to 8,000 students. Transitions has since been launched nationally and is in the process of launching internationally. A follow-up study indicated over 95% of students felt they could relate to Transitions and enjoyed reading it, and 40% discussed Transitions with a friend.
Reentry Issues Upon Returning From Study Abroad Programs
Authors: Wielkiewicz Richard M. , Turkowski Laura W.
Published: January 2011

The impact of returning from studying abroad was surveyed in 669 college students. Students who studied abroad scored significantly higher on a Reentry Shock scale, reflecting skepticism toward U.S. culture, than those who did not. They were also more likely to consume alcohol. Study abroad had no detectable influence on students' romantic relationships. Women who had studied abroad reported being less able to cope with anxieties, feeling more "blue," being less relaxed, and having more stress in their relationships with a significant other. Focus groups during which students are invited to discuss their experiences after study abroad could provide students a venue for exploring any reentry difficulties they may encounter, make valuable contributions to the knowledge base, and point toward topics that deserve deeper study.
A Look Beyond Cognitive Predictors of Academic Success: Understanding the Relationship Between Academic Self-Beliefs and Outcomes
Authors: Mattern Krista D. , Shaw Emily J.
Published: January 2011

The purpose of this study was to examine the relationship between academic self-beliefs (i.e., self-efficacy and degree aspirations) with various academic outcomes. Based on previous findings, it was hypothesized that students with more positive academic self-beliefs would perform better in school. The results supported prior research as students with higher academic self-beliefs also had higher SAT scores, grades, and second-year retention rates. Students with more negative writing and math self-efficacy beliefs were more likely to state that they would desire help with improving those skills. Suggestions for those in college counseling positions to intervene and provide assistance are discussed.
Technology Uses in Campus Activism From 2000 to 2008: Implications for Civic Learning
Authors: Biddix J. Patrick
Published: January 2011

This qualitative study examines use of information and communication technologies (ICTs) such as computers, cell phones, text messaging, and social networking sites, for campus activism. Participants were 22 student leaders representing eight campuses from 2000 to 2008. The focus of this study was two-fold: first, to describe the form and function of ICT uses among campus activists from 2000 to 2008, and second, to identify relational learning practices in online environments contributing to civic learning. Over the 8-year period, the use of ICTs in campus activism evolved considerably, bearing considerations for civic learning, democratic engagement, and leadership practices in the digital age.
First-Year Male Students' Perceptions of a Rape Prevention Program 7 Months After Their Participation: Attitude and Behavior Changes
Authors: Foubert John D. , Tatum Jerry L. , Godin Eric E.
Published: January 2011

Seven months after seeing The Men's Program, a commonly used rape prevention program, 248 first-year college men responded to four open-ended questions concerning whether or not the program impacted their attitudes or behavior, particularly regarding alcohol related sexual assault. Two thirds of participants reported either attitude or behavior change during the preceding academic year due to the program's effects or that the program reinforced their current beliefs, with many describing specific incidents of either intervening to prevent a rape, or stopping themselves from engaging in risky behavior.
Managing the Transition to College: Family Functioning, Emotion Coping, and Adjustment in Emerging Adulthood
Authors: Johnson Vanessa Kahen , Gans Susan E. , Kerr Sandra , LaValle William
Published: January 2011

Using a self-reported assessment of 320 first-time college students, we tested the hypothesis that one's ability to manage emotion moderates the relationship between family environment and college adjustment. Results add to growing evidence that the way one views one's whole family environment during the emerging adulthood years is linked to one's adjustment during normative transition points, such as the college transition. Emotion coping variables also predicted college adjustment over and above the variance accounted for by family factors. The relationship between family expressiveness and social adjustment to college varies depending on emerging adults' emotion coping style. Participants from less expressive families who tend to avoid their emotions reported significantly more difficulty adjusting to college than their peers from more expressive family environments.
Overcoming the Model Minority Myth: Experiences of Filipino American Graduate Students
Authors: Nadal Kevin L. , Pituc Stephanie T. , Johnston Marc P. , Esparrago Theresa
Published: January 2011

Filipino Americans are one of the largest immigrant groups in the United States and the second largest Asian American/Pacific Islander ethnic group. However, there is little research focusing on the unique experiences of this group, particularly in higher education. This paper presents a qualitative exploration of the experiences of Filipino American graduate students utilizing consensual qualitative research methodology. Results were categorized into domains and themes, with an example of a domain being "deficiencies and lack of resources" and an example of a theme being "Filipino Americans as different from Asian Americans." Implications for higher education administrators and researchers are discussed.
A Path Analysis of Social Problem-Solving as a Predictor of White Racial Identity
Authors: Carr Amanda G. , Caskie Grace I. L.
Published: January 2011

This study examined (a) whether a developmental model or a model in which all subscales' measurement errors are correlated best explains the relationships among White racial identity (WRI) statuses, and (b) social problem-solving (SPS) skills as a predictor of WRI. Path analysis was conducted with a sample of 255 White undergraduate students from a private university. Results showed that a correlated errors model had better fit than a developmental model of WRI. SPS was examined as a predictor of WRI statuses, using a correlated errors measurement model. Three of the hypothesized relationships between SPS and WRI were significant. Theoretical and practical implications are discussed.
Hume on "Popular" and "Philosophical" Skeptical Arguments
Authors: Schnall Ira M.
Published: January 2011

In section 12 of the Enquiry concerning Human Understanding , Hume presents several skeptical arguments, including "popular" and "philosophical" objections to inductive reasoning. I point out a puzzling aspect of Hume's treatment of these two kinds of objection, and I suggest a way to deal with the puzzle. I then examine the roles of both kinds of objection in leading to "mitigated" skepticism. In particular, Hume claims that the philosophical objection can lead to limiting investigation to matters of common life; but several philosophers have noted that this objection, far from leading to this result, seems to be inconsistent with it. I examine attempts to establish consistency, and I suggest a way to understand how the philosophical objection, along with the popular objections, can indeed provide reasons for mitigated skepticism.
Hume's Nuanced Defense of Luxury
Authors: Susato Ryu
Published: January 2011

The significance of Hume's positive attitude towards luxury might have been overemphasized by his commentators. In fact, arguments in favor of "moderate" luxury had already been entertained before the emergence of Hume's position. Therefore to argue that Hume's argument entailed the defense of moderate luxury is not to identify in it anything particularly unique. Thus, the first aim of this paper is to clarify the nature of Hume's contribution to the ongoing luxury debates. This does not consist merely of an assertion of the compatibility of moral virtue with the enjoyment of luxury, but lies rather in Hume's emphasis on two aspects of the beneficial interaction between morality and luxury. First, the historical process of the introduction of luxury is regarded by Hume as fostering new morals peculiar to the commercial age; and secondly, the enjoyment of luxury is seen as a condition favorable to the maintenance of morals. The second aim of this paper is to shed some new light on an aspect of Hume's thought that, so far, has been relatively neglected, namely, his distinction between "innocent" and "vicious" forms of luxury, as well as his acknowledgement of the possibility of the emergence of the latter, as well as the former, in the modern commercial world. However, this does not necessarily lead us to a more pessimistic interpretation of Hume's view of luxury than those accepted thus far; only to the awareness of how difficult and delicate, in Hume's view, is the maintenance of the balance between the interlinked concepts of industry, knowledge, and humanity.
The Bibliothèque raisonnée Review of Volume 3 of the Treatise : Authorship, Text, and Translation
Authors: Norton David Fate , Perinetti Dario
Published: January 2011

The review of volume 3 of Hume's Treatise , a review that appeared in the Bibliothèque raisonnée in the spring of 1741, was the first published response to Hume's ethical theory. This review is also of interest because of questions that have arisen about its authorship and that of the earlier review of volume 1 of the Treatise in the same journal. In Part 1 of this paper we attribute to Pierre Des Maizeaux the notice of vols. 1 and 2 of the Treatise published in the spring 1739 issue of the Bibliothèque raisonnée . We then focus on the question of the authorship of the review of vol. 3. In Part 2 of our paper we provide a transcription of the French text of this review. Part 3 is a new English translation of the review. Part 4 provides comparisons between passages from the text of the Treatise , the French translations of these passages in the Bibliothèque raisonnée review, and our back-translations of these same passages. We also provide brief comparisons between our translation of passages from this review and an earlier translation of these passages.
The Vulgar Conception of Objects in "Of Skepticism with Regard to the Senses"
Authors: Rocknak Stefanie
Published: January 2011

In this paper, we see that contrary to most readings of T 1.4.2 in the Treatise ("Of Skepticism with Regard to the Senses"), Hume does not think that objects are sense impressions. This means that Hume's position on objects (whatever that may be) is not to be conflated with the vulgar perspective. Moreover, the vulgar perspective undergoes a marked transition in T 1.4.2, evolving from what we may call vulgar perspective I into vulgar perspective II. This paper presents the first detailed analysis of this evolution, which includes an explanation of T 1.4.2's four-part system.
The Metaphysics of Jonathan Edwards and David Hume
Authors: Reid Jasper
Published: January 2011

This article compares Hume's metaphysical views with those of his contemporary, the American theologian and philosopher, Jonathan Edwards. It shows how, although the two men developed their theories in isolation from one another, their minds were nevertheless following almost identical paths on several of the most central issues in metaphysics (including the natures of body and mind, personal identity, causation, and free will). Their final conclusions were, however, radically different. In short, wherever Hume came to rest in a skeptical position, Edwards would initially approach the very same position, but would then pull back at the last minute and bring in God to fill the gaps, yielding a Christian system of philosophy with an idiosyncratically Humean flavour.
Can Hume Be Read as a Virtue Ethicist?
Authors: Swanton Christine
Published: January 2011

It is not unusual now for Hume to be read as part of a virtue ethical tradition. However there are a number of obstacles in the way of such a reading: subjectivist, irrationalist, hedonistic, and consequentialist interpretations of Hume. In this paper I support a virtue ethical reading by arguing against all these interpretations. In the course of these arguments I show how Hume should be understood as part of a virtue ethical tradition which is sentimentalist in a response-dependent sense, as opposed to Aristotelian.
Unnatural Religion: Indoctrination and Philo's Reversal in Hume's Dialogues Concerning Natural Religion
Authors: Foley Rich
Published: January 2011

Many interpretations of Hume's Dialogues Concerning Natural Religion have labored under the assumption that one of the characters represents Hume's view on the Design Argument, and Philo is often selected for this role. I reject this opinion by showing that Philo is inconsistent. He offers a decisive refutation of the Design Argument, yet later endorses this very argument. I then dismiss two prominent ways of handling Philo's reversal: first, I show that Philo is not ironic either in his skepticism or in his theistic reversal. Second, I reject the suggestion that the Design Argument is a natural belief, since it differs significantly from causal and external world beliefs. Finally, I argue that the control the Design Argument exerts is the product of a youthful indoctrination that prevents Philo from consistently maintaining his skeptical position.
Three Questions about Treatise 1.4.2
Authors: Dicker Georges
Published: January 2011

Why does Hume think that the "distinct existence" of sensible objects implies their "continu'd existence"? Does Hume have any reason for thinking that objects have an intermittent existence, other than that they lack a "distinct" existence? Why does Hume think that the inference from the "coherence" of our impressions to the continued existence of objects is "at bottom" considerably different from causal reasoning? The answers proposed are, respectively, that perceptually delimited objects would for Hume be causally dependent on being perceived; that Hume's collapse of the object/perception distinction leads him to the view that objects have as "gappy" an existence as our perceptions of them, and that cases of coherence falsify the generalizations that would need to hold for inferences from coherence to qualify as causal reasoning.
The Idea of Chivalry in the Scottish Enlightenment: The Case of David Hume
Authors: Susato Ryu
Published: January 2011

It is generally assumed that in early modern Britain, chivalry—allegedly typified by the Crusades—was considered a negative or even ridiculous ideology until its rehabilitation by the pre-Romantic movement. However, this paper argues that Hume and other Scottish Enlightenment thinkers had already shown a deep interest in its historical role and influence on modern civilization. That Hume shared a broad interest in chivalry with contemporary philosophers does not undermine the novelty of his thought on this topic. In fact, the pioneering and unique aspects of his contributions can be clarified by setting them in context.
Relations of Literary Form and Philosophical Purpose in Hume's Four Essays on Happiness
Authors: Heydt Colin
Published: January 2011

This paper examines Hume's four essays on happiness: the "Epicurean," the "Stoic," the "Platonist," and the "Sceptic." I argue, first, that careful attention to how these essays are written shows that they do not simply argue for one position over others. They also elicit affective and imaginative responses in order to modify the reader's outlook and to improve the reader's understanding in service to moral ends. The analysis offers an improved reading of the essays and highlights the intimate connections between the purposes of philosophical writing and its manner of presentation. Secondly, I contend that appreciating how Hume's essays on happiness work on the reader demonstrates the insufficiency of Hume's categories of "anatomist" and "painter."
Hume's Impression/Idea Distinction
Authors: Landy David
Published: January 2011

Understanding the distinction between impressions and ideas that Hume draws in the opening paragraphs of his A Treatise on Human Nature is essential for understanding much of Hume's philosophy. This, however, is a task that has been the cause of a good deal of controversy in the literature on Hume. I here argue that the significant philosophical and exegetical issues previous treatments of this distinction (such as the force and vivacity reading and the external-world reading) encounter are extremely problematic. I propose an alternative reading of this distinction as being between original mental entities and copied mental entities. I argue that Hume takes himself to discover this distinction as that which underlies our pre-theoretical sorting of mental entities. Thus, while the Copy Principle is initially treated by Hume as a mere empirical fact, it later comes to play a more substantial explanatory role in his account of human nature. This reading makes Hume's distinction a more philosophically robust one, and avoids many of the exegetical difficulties of previous interpretations.
Hume on Resemblance, Relevance, and Representation
Authors: Gamboa Steven
Published: January 2011

I consider a class of argument implying that Hume's position on general representation is irredeemably circular in that it presupposes what it is meant to explain. Arguments of this sort (the most famous being Sellars' "myth of the given") threaten to undermine any empiricist account of general representation by showing how they depend on the naïve assumption that the relevant resemblances required for the sorting of experience into concepts for use in reasoning are simply given in experience itself. My aim is to salvage Hume's account from this objection. To that end, I argue first for a "Goodmanesque" interpretation of Humean resemblance, and second for an alternative reading of Hume's account of general ideas offered at T 1.1.7 that avoids falling into "the given" trap.
James Jurin Awakens Hume from His Dogmatic Slumber. With a Short Tract on Visual Acuity
Authors: George Rolf
Published: January 2011

After a discourse about the literature on visual acuity before Hume, I discuss how the "size" of visual objects is defined and determined. I shall then present circumstantial, but commanding, evidence for the influence of James Jurin's Essay upon Distinct and Indistinct Vision on Hume's thought. This work contains well-supported findings incompatible with claims made in T 1.2, "Of the ideas of space and time," and elsewhere. Specifically, the prominent principle of the Treatise , "[w]hat consists of parts is distinguishable into them, and what is distinguishable is separable" (T 1.2.1.3; SBN 27) is shown to be false. A powerful principle, it is a premise to the most important arguments of the Treatise , but is shunned in the Enquiry and later writings because, I believe, Hume had read Jurin.
New Observation of Na2 43g+ State by Pulsed Perturbation Facilitated OpticalOptical Double Resonance Spectroscopy
Authors: Chena Zheng , Cui Cheng-zhe , Liu Yao-ming , Li Li , B. Sovkov V. , S. Ivanov V.
Published: January 2011

Sixty-five new vibronic levels of the Na2 43g+ state have been observed in the 3390035200 cm1 energy region above the potential minimum of the ground state by pulsed perturbation facilitated opticaloptical double resonance (PFOODR) fluorescence excitation spectroscopy. These new data fill the gap between the low-v levels mainly observed by continuous wave (CW) PFOODR spectroscopy and the high-v levels above the 3s + 3d limit observed by pulsed PFOODR with predissociation detection. Molecular constants are fitted below potential shelf around the 3s + 3d atomic limit with previously published data (mainly observed by CW PFOODR) and these new data. RKR potential curve has been calculated with the new constants. The constants are: Te = 32127.090 cm1; e = 121.4099(0.20720) cm1; Be = 0.116287(0.0002300) cm1; Re = 3.551 A. An error of the RKR potential curve of J. Chem. Phys. 108, 7707 (1998) is corrected.
Orientation and Motion of Water Molecules at Air/Water Interface
Authors: Gan Wei , Wu Dan , Zhang Zhen , Guo Yuan , Wang Hong-fei
Published: January 2011

Here we report a quantitative study of the orientational structure and motion of water molecule at the air/water interface. Analysis of Sum Frequency Generation (SFG) vibrational peak of the free OH stretching band at 3700 cm1 in four experimental configurations showed that orientational motion of water molecule at air/water interface is libratory within a limited angular range. The free OH bond of the interfacial water molecule is tilted around 33 from the interface normal and the orientational distribution or motion width is less than 15. This picture is significantly diff erent from the previous conclusion that the interfacial water molecule orientation varies over a broad range within the ultrafast vibrational relaxation time, the only direct experimental study concluded for ultrafast and broad orientational motion of a liquid interface by Wei et al. (Phys. Rev. Lett. 86, 4799 (2001)) using single SFG experimental configuration.
VUV Photoionization Study of the Allyl Radical from Premixed Gasoline/Oxygen Flame
Authors: Yang Rui , Yang Bin , Huang Chao-qun , Wei Li-xia , Wang Jing , Shan Xiao-bin , Sheng Liu-si , Zhang Yun-wu , Qi Fei , Yao Chun-de , Li Qi , Ji Qing
Published: January 2011

The allyl radical has been observed in a low-pressure premixed gasoline/oxygen/argon flame by using tunable vacuum ultraviolet photoionization mass spectrometry. The ionization potential of the allyl radical is derived to be (8.13 0.02) eV from photoionization efficiency curve. In addition, a high level ab initio Gaussian-3 (G3) method was used to calculate the energies of the radical and its cation. The calculated adiabatic ionization potential is 8.18 eV, which is in excellent agreement with the experimental value. The result is helpful for identifying the allyl radical formed from other flames and for understanding the mechanism of soot formation.
Accurateab initioPredictions of Ionization Energies and Heats of Formation for Cyclopropenylidene, Propargylene and Propadienylidene
Authors: C. Lau K. , Ng C. Y.
Published: January 2011

The ionization energies (IEs) of cyclopropenylidene (c-C3H2), propargylene (HCCCH) and propadienylidene (H2CCC) have been computed using the CCSD(T)/CBS method, which involves the approximation to the complete basis set (CBS) limit at the coupled cluster level with single and double excitations plus quasi-perturbative triple excitation effect (CCSD(T)). The zero-point vibrational energy correction, the core-valence electronic correction, the scalar relativistic effect and the high level correction beyond the CCSD(T) excitations have also been made in these calculations. The CCSD(T)/CBS values for the IE(c-C3H2) and IE(HCCCH) of 9.164, 8.987 eV are in good agreement with the experimental values of (9.15 0.03) and (8.96 0.04) eV. The CCSD(T)/CBS calculations yield the IE values of 10.477 and 10.388 eV for the ionization transitions H2CCC H2CCC+(2A1, C2v) and H2CCC H2CCC+(2A0, Cs), respectively. On the basis of the FranckCondon factor consideration, the IE of (10.43 0.02) eV determined in the previous single-photon ionization experiment most likely corresponds to the ionization threshold for the H2CCC H2CCC+(2A1, C2v) transition. Although the precision of the experimental IE measurements for c-C3H2, HCCCH, and H2CCC is insufficient to pin down the accuracy of the theoretical calculations to better than 30 meV, the excellent agreement between the experimental and theoretical IE values observed in the present study indicates that the CCSD(T)/CBS calculations together with high-order correlation corrections are capable of yielding reliable IE predictions for simple hydrocarbon carbenes and bi-radicals. We have also reported the heats of formation at 0 K (Hof0) and 298 K (Hof298) for c-C3H2/c-C3H2+, HCCCH/HCCCH+, and H2CCC/H2CCC+. The available experimental Hf0o and Hof298 values for c-C3H2/c-C3H2+, HCCCH/HCCCH+ are found to be in good accord with the CCSD(T)/CBS predictions after taking into account the experimental uncertainties.
Viscoelastic Analysis of a Surface Acoustic Wave Gas Sensor Coated by a New Deposition Technique
Authors: Wang Wen , He Shi-tang , Pan Yong
Published: January 2011

An analysis of the response of surface acoustic wave sensors coated with polymer film based on new coating deposition (self-assemble and molecularly imprinted technology) is described and the response formulas are hence deduced. Using the real part of shear modulus, the polymer can be classified into three types: glassy film, glassy-rubbery film and rubbery film. Experimental results show that the attenuation response is in better consistence with the simulation than in Martin's theory, but the velocity response does not accord with the calculation exactly. Maybe it is influenced by the experimental methods and environment. In addition, simulations of gas sorption for polymer films are performed. As for glassy film, the SAW sensor response increases with increasing film thickness, and the relationship between the sensor response and the concentration of gas is pretty linear, while as for glassy-rubbery film and rubbery film, the relationship between the sensor sensitivity and concentration of gas is very complicated. The ultimately calculated results indicate that the relationship between the sensor response and frequency is not always linear due to the viscoelastic properties of the polymer.
Hydrogen Bonding-Mediated Assembly of Perelene Dianhydride and Pyridine Derivatives
Authors: Wu Shi , Teng Qi-wen
Published: January 2011

Semi-empirical AM1 method was used to study 1:1 and 1:2 hydrogen bond complexes formed with perylene dianhydride and pyridine derivatives. The weak interaction energy become bigger as the number of hydrogen bonds increases. The donor groups on the host and electron-withdrawing groups on the guest molecules favor hydrogen bonding interactions, and the formation of hydrogen bonding leads to electron density flow from the host to the guest molecules. Electronic spectra of these complexes were computed using INDO/SCI method. Blue-shift of the electronic absorption spectra for the complexes, comparing that of the host, takes place, and the first peaks for different complexes changed slightly. These are in agreement with the experimental results. The cause of blue-shift was discussed, and the electronic transitions were assigned based on theoretical calculations. The potential curve of double proton transfer in the complex was calculated, and the transition state and activated energy relative to the NH bond were obtained.
One-pot Synthesis and Characterization of 13-Acetyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
Authors: Salehi Hojatollah , Li Qian-rong , Guo Qing-xiang
Published: January 2011

An efficient and environmentally friendly procedure for the one-pot synthesis of 13-acetyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7:3:1:02;7]trideca-2,4,6-triene from salicylaldehyde, acetylacetone and urea via Biginelli condensation and intramolecular Michael-addition by using magnesium bromide as an inexpensive and easily available catalyst in a solvent-free condition is described. The structural elucidation of the product is reported by 1H- and 13C-NMR spectra. The product can also be identified by its EI TOF mass spectrometry based on the molecular ion at m/s 246 (10%) and on the fragment ions in which two nitrogen atoms are remained. Three kinds of characteristic fragmentation pathways from the molecular ion were observed. One is the loss of the OH radical to form the dihydropyrimidinone cation at m/z 229 (48%), followed by elimination of a molecular methane forming the pyrimidinone cation at m/z 213(27%). The second is the cleavage of the C6H4OH radical, and the formation of the dihydropyrimidinone cation at m/z 153(24%). The third one is the loss of MeC=O radical to afford the oxygen-bridged fragment ion at m/z 203(33%).
Vector Correlations and Product Rotational Alignments of Reactions Ca+RBrCaBr+R (R=CH3, C2H5 and n-C3H7)
Authors: Ma Jian-jun , Cong Shu-lin , Zhang Zhi-hong , Wang Yan-qiu
Published: January 2011

The quasiclassical trajectory method is used to study the vector correlations of the reactions Ca+RBr (R=CH3, C2H5 and n-C3H7Br) and the rotational alignment of product CaBr. The product rotational alignment parameters at different collision energies and the vector correlations between the reagent and product are numerically calculated. The vector correlations are described by using the angle distribution functions P(r), P(r), P(r, r) and the polarization-dependent differential cross sections (PDDCSs). The peak values of P(r) of the product CaBr from Ca+CH3Br are larger than those from Ca+C2H5Br and Ca+n-C3H7Br. The peak of P(r) at r = 3/2 is apparently stronger than that at r= /2 for the three reactions Ca+RBr. The calculation results show that the rotational angular momentum of the product CaBr is not only aligned, but also oriented along the direction which is perpendicular to the scattering plane. The product CaBr molecules are strongly scattered forward. The orientation and alignment of the product angular momentum will affect the scattering direction of the product molecules to varying degrees.
DFT Study of the Effect of Temperature on ZnO Adsorbed on -Al2O3(0001) Surface
Authors: Yang Chun , Yu Yi , Li Lai-cai
Published: January 2011

The adsorption and the growth of ZnO on -Al2O3(0001) surface at various temperatures were theoretically calculated by using a plane wave pseudopotentials (USP) method based on density functional theory. The average adsorption energy of ZnO at 400, 600 and 800 C is 4.160.08, 4.250.11 and 4.050.23 eV respectively. Temperature has a remarkable effect on the structure of the surface and the interface of ZnO/-Al2O3(0001). It is found that the Zn-hexagonal symmetry deflexion does not appear during the adsorption growth of ZnO at 400 C, and that the ZnO[1010] is parallel with the [1010] of the -Al2O3(0001), which is favorable for forming ZnO film with the Zn-terminated surface. It is observed from simulation that there are two kinds of surface structures in the adsorption of ZnO at 600 C: one is the ZnO surface that has the Zn-terminated structure, and whose [1010] parallels the [1010] of the substrate surface, and the other is the ZnO[1010] // sapphire [1120] with the O-terminated surface. The energy barrier of the phase transition between these two different surface structures is about 1.6 eV, and the latter is more stable. Therefore, the suitable temperature for the thin film growth of ZnO on sapphire is about 600 C, and it facilitates the formation of wurtzite structure containing Zn-OZn-OZn-O double-layers as a growth unit-cell. At 600 C, the average bond length of ZnO is 0.1900.01 nm, and the ELF value indicates that the bond of (substrate)OZnO has a distinct covalent character, whereas the (Zn)OAl (substrate) shows a clear character of ionic bond. However, at a temperature of 800 C, the dissociation of Al and O atoms on the surface of the -Al2O3(0001) leads to a disordered surface and interface structure. Thus, the Zn-hexagonal symmetry structure of the ZnO film is not observed under this condition.
Spin Polarization Effect for Molecule Fe2
Authors: Yan Zheng-xin , Xie An-dong , Yan Shi-ying , Wu Jin-he , Hu Dong , Yang Xiang-dong
Published: January 2011

Density functional method (B3p86) was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicates that there is a spin polarization effect in the molecule Fe2, i.e., in which there are 8 parallel spin electrons. In this case, the number of the unpaired d-orbit electrons is the largest, and these electrons occupy different spatial orbitals so that the energy of the molecule Fe2 is minimized. Meanwhile, the spin pollution was not found because the wave functions of the ground state do not mix with those of the higher energy states. In addition, the Murrell-Sorbie potential functions with the parameters for the ground electronic state and other exited electronic states of the molecule Fe2 were derived. The dissociation energy, equilibrium bond length and the vibration frequency for the ground electronic state of the molecule Fe2 are 3.5522 eV, 0.2137 nm and 292.914 cm1, respectively. Its force constants f2, f3 and f4 are 1.4115102 aJ=nm2, 37.1751103 aJ=nm3 and 98.7596104 aJ=nm4, respectively. The other spectroscopic parameters ee,Be and e for the ground electronic state of Fe2 are 0.3522, 0.0345 and 0.4963104 cm1, respectively.
Thickness Dependent Behavior of Photoluminescence of Tris(8-hydroxyquinoline) Aluminum Film
Authors: Xu Yi-feng , Zhang Han-jie , Chen Qiao , Li Hai-yang , Bao Shi-ning , He Pi-mo
Published: January 2011

In situ thickness dependent photoluminescence (PL) measurements of tris(8-hydroxyquinoline) aluminum (Alq3) film were performed. At the beginning of Alq3 deposition on the glass substrate, the Alq3 emission showed a sharp red-shift. Further deposition of Alq3 resulted slight red-shift, and finally tended to saturated value. The total red-shift of about 12 nm was observed for the Alq3 film thickness range from 2 to 500 nm. This red-shift was attributed to the change from the 2D to 3D exciton state with increasing Alq3 film thickness. Meanwhile, the PL intensity of Alq3 emission increased continuously, and showed a rate change at the initial deposition of Alq3 due to non-rediative decay of excitons arised from the interaction between excitons and the substrate, and finally tended to saturation with the Alq3 thickness.
The Thermodynamics and Kinetics on the Solvent Sublation of Ni
Authors: Lu Yu-juan , Hong Wei-liang , Gao Yuan , Zhang Xue-li , Li Ji-zhen
Published: January 2011

The removal of Ni ion from an aqueous solution was carried out by solvent sublation of Ni-diacetyldioxime-sodium dodecylbenzensulphonic (sublate) into isopentanol. The ratio of surfactant to Ni-diacetyldioxime complex at 20:1 was most effective for the removal, with over 90% Ni ion removed from the aqueous solution within 1 h. The effects of electrolytes (e.g. NaCl), non-hydrophobic organics (e.g. ethanol) and pH of the solution upon the process were well studied. The removal rate was enhanced by higher airflow rates but almost independent on the volume of the organic solvent floating on the top of the aqueous column. The process of solvent sublation followed first order kinetics. A characteristic parameter, the apparent activation energy of attachment of the sublate to bubbles, was estimated to be 8.99 kJ/mol. Furthermore, the simulation of a mathematical model with the experiment data on the solvent sublation of Ni-diacetyldioxime-SDS was proved to be validated.
Determination of Stability Constants of Cadmium-Glycine Complexes by a Unified Treatment for Potentiometric and Polarographic Data
Authors: Zhang Jian-min , Shi Qiu-zhi
Published: January 2011

The cadmium(II)-glycine system was studied by the two experimental techniques, ion sensitive electrode (ISE) and differential pulse polarography (DPP), and the experimental data obtained were used by a unified mathematical treatment to calculate the complex stability constants. The combination of the two techniques is of many advantages as ISE can be performed at low [LT]:[MT] ratios and significantly higher [MT], whereas DPP could be used well at large [LT]:[MT] ratios and much smaller [MT]. This makes it possible to study a metal-ligand system in a relatively broader range of experimental conditions that, in turn, provides more information about the metal-ligand system of interest. Applying the unified mathematical treatment to the cadmium-glycine system, two new complexes MHL and ML2(OH) as well as three complexes ML, ML2 and ML3, reported in literatures, could be modeled and all their stability constants have been refined.
Thermal Induced Periodic Phase Separation in Polymer Blends
Authors: Sun Zhe , Song Hai-hua
Published: January 2011

Simulations were carried out for studying the periodic phase separation of a symmetric binary polymer blend on the basis of Cahn-Hilliard-Cook theory. The time dependent interaction parameter () was assumed to undergo a step-wise oscillation. The hierarchic structures composed of both large and small domains were obtained. The mechanism of the periodic formation of hierarchic structures was also demonstrated.
Effect of Thermal Defocusing on Backward Stimulated Raman Scattering in CH4
Authors: Hua Xiao-qing , Leng Jing , Yang He-ping , Sha Guo-he , Zhang Cun-hao
Published: January 2011

The conversion efficiency of stimulated Raman scattering (SRS) in CH4 is studied by using a single longitudinal mode second-harmonic Nd:YAG laser (532 nm, linewidth 0.003 cm1, pulse-width (FWHM) 6.5 ns). Due to the heat release from vibrationally excited particles, SRS processes often suffer from the thermal defocusing effect (TDE). In view of 6.5 ns laser pulse width is much shorter than the vibrational relaxation time of CH4 molecules, TDE can only affect the SRS processes afterwards. In the cases of low laser repetition, TDE will be not serious, because it will be removed by the thermal diffusion in Raman medium before the next pulse arrives. At the laser repetition rate 2 Hz, CH4 pressure 1.1 MPa and pump laser energy 95 mJ, the quantum conversion efficiency of backward first-Stokes (BS1) has attained 73%. This represents the highest first-stokes conversion efficiency in CH4. Furthermore, due to the relaxation oscillation, the BS1 pulses are narrowed to about 1.2 ns. As a result, the BS1 peak power turns out to be 2.7 times that of the pump. Its beam quality is also much better and is only slightly affected by TDE. This reason is that BS1 represents a wave-front-reversed replica of the pump beam, which can compensate the thermal distortions in Raman amplify process. Under the same conditions, but pump laser repetition rate as 10 Hz, the conversion efficiency of BS1 goes down to 36% due to TDE. From this study, we expect that a well-behaved 630 nm Raman laser may be designed by using a closed CH4/He circulating-cooling system, which may have some important applications.
Structural Stabilities and Electronic Structures of Ga Atomic Chains
Authors: Wu Shun-qing , Chen Guo-zhen , Zhu Zi-zhong
Published: January 2011

The structural stabilities and electronic structures of Ga atomic chains are studied by the first-principles plane wave pseudopotential method based on the density functional theory. The present calculations show that gallium can form planar chains in linear-, zigzag- and ladder-form one-dimensional structures. The most stable one among the studied structures is the zigzag chain with a unit cell rather close to equilateral triangles with four nearest neighbors, and all the other structures are metastable. The relative structural stability, the energy bands and the charge densities are discussed based on the ab initio calculations and the Jahn-Teller effect.
DFT Study of Iron Tetraphenylporphyrin Chloride and Iron Pentafluorophenylporphyrin Chloride
Authors: Lu Qing-zhang , Lu Yan , Wang Jian-ji
Published: January 2011

The geometry optimizations and the single point energy calculations of iron tetraphenylporphyrin chloride Fe(TPP)Cl and iron tetraphenylporphyrin chloride (Fe(TPP)Cl), iron pentafluorophenylporphyrin chloride (Fe(TPPF20)Cl) were carried out by using the Density Functional Theory (DFT) UB3LYP with STO-3G* and 6-31G* basis sets, respectively. The electronic properties and the structures of high-lying molecular orbitals were analyzed in detail. The results show that partial spin is transferred from the Fe atom to the porphyrin ring and some electron with the spin opposite to the unpaired electron on the Fe atom is transferred from the porphyrin ring to the Fe atom. The - and -type bonding between the Fe atom and the porphyin ring cause the transfer. The fluorination enhances the electron transfer and the chemical stability of the complex. The high stability is important for the complex possessing high catalytic activity. The catalysis mechanism of oxygen molecule activation on the complex surface is also discussed based on the symmetry of the molecular orbitals.
Charge and Energy Transfer in the Metal-free Indoline Dyes for Dye-sensitized Solar Cells
Authors: Diao Li-ying , Gu Wen-xiang , Chen Yue-hui , Ma Feng-cai
Published: January 2011

Metal-free indoline dyes for dye-sensitized solar cells were studied by employing quantum chemistry methods. Comparative study of the properties of both ground and excited states of metal-free indoline dyes for dye-sensitized solar cells revealed: (i) as the number of rhodanine rings increases, the energy difference between HOMO and LUMO decreases and there is a red shift in the absorption spectrum with the binding energy increased, and the transition dipole moment decreased; (ii) Based on an analysis of charge differential density, we observed that the charge and energy are transfered from the phenylethenyl to the indoline and rhodanine rings; (iii) The electron-hole coherences are mainly on the indoline and rhodanine rings, and the exciton sizes are 30 and 40 atoms for indoline dyes with one and two rhodanline rings, respectively. These results serve as a good example of computer-aided design in metal-free indoline dyes for dye-sensitized solar cells.
A Modified Molecular Structural Mechanics Method for Analysis of Carbon Nanotubes
Authors: Huang Ming-yuan , Chen Hai-bo , Lu Ji-nan , Lu Pin , Zhang Pei-qiang
Published: January 2011

A modified molecular structural mechanics method, based on molecular mechanics and similar to the finite element method, was developed. The energy of a system was expressed by the force field functions of the molecular mechanics. Under the small deformation assumption and by the principle of minimum potential energy, the system function was established. The properties of tension and bending of single-walled carbon nanotubes were analyzed. The Young's modulus is about 0.36 TPa nm, which agrees perfectly with the results of previous analysis by other researchers. It is found, for the first time, that the Young's moduli, for Zigzag nanotubes, are different from each other when the system energy was expressed as the sum of two or three individual energy terms in molecular mechanics. Whereas, the Young's moduli were the same for the Armchair nanotubes. It is found, when simulating the bending, that the deflections are closer to the theoretical ones, of the classical elasticity, when the diameter of the carbon nanotube increases.
How to Extend the Bridge Density Functional Approximation to the Confined Non-hard Sphere Fluid
Authors: Zhou Shi-qi
Published: January 2011

A theoretical method was proposed to extend a bridge density functional approximation (BDFA) for the non-uniform hard sphere fluid to the non-uniform Lennard-Jones (LJ) fluid. The DFT approach for LJ fluid is simple, quantitatively accurate in a wide range of coexistence phase and external field parameters. Especially, the DFT approach only needs a second order direct correlation function (DCF) of the coexistence bulk fluid as input, and is therefore applicable to the subcritical temperature region. The present theoretical method can be regarded as a non-uniform counterpart of the thermodynamic perturbation theory, in which it is not at the level of the free energy but at the level of the second order DCF.
Electromotive Force for Solid Oxide Fuel Cells Using Biomass Produced Gas as Fuel
Authors: Zhu Wei , Yin Yan-hong , Gao Cen , Xia Chang-rong , Meng Guang-yao
Published: January 2011

The electromotive force (e.m.f.) of solid oxide fuel cells using biomass produced gas (BPG) as the fuels is calculated at 700-1,200 K using an in-house computer program, based on thermodynamic equilibrium analysis. Tour program also predicts the concentration of oxygen in the fuel chamber as well as the concentration of equilibrium species such as H2, CO, CO2 and CH4. Compared with using hydrogen as a fuel, the e.m.f. for cells using BPG as the fuels is relative low and strongly influenced by carbon deposition. To remove carbon deposition, the optimum amount of H2O to add is determined at various operating temperatures. Further the e.m.f. for cells based on yttria stabilized zirconia and doped ceria as electrolytes are compared. The study reveals that when using BPG as fuel, the depression of e.m.f. for a SOFC using doped ceria as electrolyte is relatively small when compared with that using Yttria stabilized zirconia.