Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular Dynamics Study on the Thermal Conductivity of the End-grafted Carbon Nanotubes Filled Polyamide-6.6 Nanocomposites

It is very important to improve the thermal conductivity of polymer nanocomposites to widen their application. In this work, the effect of grafted chains and mechanical deformation on the thermal conductivity of end-grafted carbon nanotubes (CNTs) filled polyamide-6.6 nanocomposites has been investigated by molecular dynamics simulation. The results show that the thermal conductivity increases with the grafting density, while it first increases and then saturates with the length of the grafted chains. The dependence of the thermal conductivity on the density and the length of the grafted chains is described by an empirical equation. Moreover, it is further improved if all CNTs are linked by chains or CNTs align along one direction, especially the latter. By fitting the present simulation results with an effective medium approximation model, interfacial thermal resistance is obtained, which indicates that a stronger enhancement of the thermal conductivity is realized when chains are grafted at the end atom.
Mental Illnesses and Barriers to Seeking Mental Health Care in the Vietnamese Community in Austin, Texas from The Perspectives of Community Leaders and Providers

Vietnamese Americans are often grouped into the model minority category; however, national demographics show that Vietnamese Americans may experience greater disadvantages compared to other Asian-American groups. Furthermore, Vietnamese Americans have a unique immigration history due to many seeking refuge from the Vietnam War. A history of fleeing war and attempting to adapt to a new culture in the United States have greatly influenced Vietnamese Americans’ way of life and mental health. Despite the rapid growth of the Vietnamese population in Austin, Texas, few studies have focused on this group in the city, especially in the context of mental health. In this study, I explored factors influencing Vietnamese Americans’ mental illnesses and barriers to seeking mental health assistance in Austin, Texas. A total of 12 community leaders and providers who are familiar with the Vietnamese population in Austin were interviewed to gather diverse narratives of experiences within the community. The interviews were recorded, transcribed, then qualitatively analyzed for common themes. The findings from the study provide a summary of mental illnesses and mental health access in the Vietnamese community. More importantly, the findings bring attention to the critical need of culturally specific mental health resources that take into account factors discussed by the participants, such as Asian family dynamics and differences between western and eastern mental health ideologies. This study will help agencies and non-profit organizations establish appropriate mental health initiatives for the Vietnamese community in Austin, Texas.
Mapping analytic surgery to homology, higher rho numbers and metrics of positive scalar curvature.

Let $\Gamma$ be a f.g. discrete group and let $\tilde M$ be a Galois $\Gamma$-covering of a smooth closed manifold $M$. Let $S_*^\Gamma(\tilde{M})$ be the analytic structure group, appearing in the Higson-Roe analytic surgery sequence $\to S_*^\Gamma(\tilde M)\to K_*(M)\to K_*(C_r^*\Gamma)\to$. We prove that for an arbitrary discrete group $\Gamma$ it is possible to map the whole Higson-Roe sequence to the long exact sequence of even/odd-graded noncommutative de Rham homology $\to H_{[*-1]}(\mathcal{A}\Gamma)\to H^{del}_{[*-1]}(\mathcal{A}\Gamma)\to H^{e}_{[*]}(\mathcal{A}\Gamma)\to$, with $\mathcal{A}\Gamma$ a dense homomorphically closed subalgebra of $C^*_r\Gamma$. Here, $ H_{*}^{del}(\mathcal{A}\Gamma)$ is the delocalized homology and $H_{*}^{e}(\mathcal{A}\Gamma)$ is the homology localized at the identity element. Then, under additional assumptions on $\Gamma$, we prove the existence of a pairing between $HC^*_{del}(\mathbb{C}\Gamma)$, the delocalized part of the cyclic cohomology of $\mathbb{C}\Gamma$, and $H^{del}_{*-1}(\mathcal{A}\Gamma)$. This, in particular, gives a pairing between $S^\Gamma_*(\tilde M)$ and $HC^{*-1}_{del}(\mathbb{C}\Gamma)$. We also prove the existence of a pairing between $S^\Gamma_*(\tilde M)$ and the relative cohomology $H^{[*-1]}(M\to B\Gamma)$. Both these parings are compatible with known pairings associated with the other terms in the Higson-Roe sequence. In particular, we define higher rho numbers associated to the rho class $\rho(\tilde D)\in S_*^\Gamma(\tilde M)$ of an invertible $\Gamma$-equivariant Dirac type operator on $\tilde M$. Finally, we provide a precise study for the behavior of all previous K-theoretic and homological objects and of the higher rho numbers under the action of the diffeomorphism group of $M$. Then, we establish new results on the moduli space of metrics of positive scalar curvature when $M$ is spin.
Estudo do volume sensível efetivo de detectores DE NaI(Tl) utilizando o código MCNP-X

Este trabalho apresenta uma metodologia que tem como objetivo modelar, validar e estimar o volume sensivel efetivo de um detector de cintilacao NaI(Tl) utilizando o codigo computacional MCNP-X, baseado no metodo de Monte Carlo. Fontes padrao de radiacao gama Cs137 e Am241 cujas energias sao de 661,66 e 59,45 keV, respectivamente, foram usadas para a determinacao da curva de eficiencia de fotopico que foi utilizada como parâmetro para realizar a validacao experimental do modelo matematico desenvolvido no codigo. Detectores NaI(Tl) sao higroscopicos, "envelhecem", sao frageis e as propriedades do tubo fotomultiplicador variam com a temperatura. Devido a esses fatores supoe-se que haja uma diminuicao no volume real do cristal ja que os resultados encontrados experimentalmente apresentam valores de eficiencia inferiores aos resultados obtidos pelo MCNP-X. O volume sensivel efetivo encontrado e 7,95% menor do que o volume real e a correcao da eficiencia foi mais fortemente alterada para energia mais baixa (59,45 keV: Am241).
Emotional precipitants of withdrawing behavior in couple interactions

The demand-withdraw pattern of communication – a cyclical pattern of interaction in which criticism and emotional or physical exit predominate – is common amongst couples in distress and is linked to a number of deleterious health and relational outcomes. Inherent in the pattern are individual and dyadic difficulties regulating emotion that contribute to the process of polarization between demanding and withdrawing parties. While numerous therapeutic modalities target the pattern and attempt to facilitate its reduction through a focus on emotions underlying the pattern, few – if any – studies have examined the exact nature and quality of emotions that precipitate withdraw through qualitative means. This study utilized 12 participants (6 couples) culled from Christensen and colleagues’ (Christensen et al., 2004) five-year randomized clinical trial comparing Integrative Behavioral Couple Therapy (IBCT) with Traditional Behavioral Couple Therapy (TBCT), in order to examine the emotional precipitants of withdraw. Results indicate that frustration is the most common emotion displayed by withdrawing partners of both genders prior to withdraw, followed by hurt, defensiveness, and scorn. Hurt was displayed more often when withdrawing partners voiced their relational concerns to their partners. The frequency and intensity of all emotions displayed increased when those who withdraw listened to relational concerns voiced by their partners. Implications for future research are discussed.
STRESS DEGRADATION OF LISINOPRIL DIHYDRATE IN DIFFERENT AQUEOUS MEDIA

Lisinopril is an antihypertensive drug from the ACE inhibitor group. It is often used in practice and, in oral administration is characterized by very low percentage of resorption (~25%). Therefore, it is important to ensure the stability of this drug, since any degradation leads to a decrease in the percentage of resorption and an increased risk of sub-dosage of patients. In accordance with modern trends of pharmaceutical analysis, the chemical stability of lisinopril under the influence of various aqueous media was tested: distilled water, 0.1M HCl, 0.1M and 0.01M NaOH and 3% hydrogen peroxide solution. In order to clearly define the effect of elevated temperature on the stability of this drug, tests were carried out at 25 °C and 50 °C. High-pressure liquid chromatography was used as the method for stability testing. The obtained results clearly define that lisinopril is the most sensitive to hydrolysis in the base environment, where at 25 °C, in the first minute, it degrades ~100%. In this paper, kinetic parameters (degradation constant rate, half-life of degradation, order kinetics, and activation energy) were also determined, which enabled clear definition of the stability and identification of degradation products of lisinopril under the influence of various stress agents. In the degradation of lisinopril in neutral and acidic medium, impurity D is identified as the main degradation product.
Flow Equation Approach to the Hybrid DFT --- Anderson Model Description of Actinide Compounds

of “Flow Equation Approach to the Hybrid DFT — Anderson Model Description of Actinide Compounds” by Lei Wang, Ph.D., Brown University, May 2016 Safe storage and disposal of spent fuel rods from nuclear power plants calls for the ability to model actinide complexes and compounds in the environment. The rich behavior of actinide ions may be traced to the valence electrons, especially those in the 5f shell. The electronic configuration of neutral uranium, for instance, is [Rn]5f 6d7s. Typically the valence 6d and 7s electrons transfer to other atoms leaving active 5f orbitals that are relatively localized. Quantitative calculations of actinide reactions must overcome several obstacles. The crucial physics of relativity must be included. The Amsterdam Density Functional (ADF) and NWChem density functional theory (DFT) packages incorporate relativistic effects, and are used to model various uranium compounds species (UO2F 2− 4 / UO2F − 4 , UO2Cl 2− 4 / UO2Cl − 4 , UF − 5 / UF5, UCl − 5 / UCl5, UF − 6 / UF6, and UCl − 6 / UCl6). The converged geometry and bond lengths are consistent, and also close those predicted by coupled-cluster calculations and experimental measurements. But incorporating the physics of strong electronic correlations among the 5f electrons presents a greater challenge as these are poorly captured by DFT. The adiabatic detachment energy (ADE) obtained from DFT alone can differ by as much as 1.0 eV from experimental measurement. In order to solve this problem, a hybrid approach is adopted that uses DFT to construct a generalized many-body Anderson impurity model of the frontier orbitals. The continuous unitary transformation (flow equation) approach and a truncation scheme are introduced to bridge the independent-particle model and many-body Anderson impurity model. This is necessary because the Hilbert space dimension of the impurity model is exponentially large. The flow equation and truncation scheme can efficiently decouple orbital states of the uranium compounds species that hybridize less with 5f uranium orbitals to decrease the dimension. Exact diagonalization of the resulting sparse matrix corrects the adiabatic detachment energy obtained from DFT alone. The hybrid DFT / many-body approach yields ADE values that differ by order of 0.1 eV from experiment. Flow Equation Approach to the Hybrid DFT — Anderson Model Description of Actinide Compounds By Lei Wang B.S., Tongji University, 2010 Sc.M. , Brown University, 2012 A dissertation submitted in partial fulfillment of the requirements for the Degree of Doctor of Philosophy in The Department of Physics at Brown University PROVIDENCE, RHODE ISLAND May 2016 c ©Copyright 2016 by Lei Wang This dissertation by Lei Wang is accepted in its present form by the Department of Physics as satisfying the dissertation requirement for the degree of Doctor of Philosophy. Date John Bradly Marston, Advisor Recommended to the Graduate Council Date Lai-Sheng Wang, Reader Date Richard Mark Stratt, Reader Approved by the Graduate Council Date Peter M. Weber, Dean of the Graduate School
Experimental Study of the Aggregate Shapes in Self-Compaction

Compaction operations have a vital role in embankments or rock fills to avoid settlement, but in some projects, such as marine ones, it is hardly possible to accomplish compaction operations due to the problems and executive limitations. In situations with no possibility of compaction, it is recommended to use single-size or self-compacted materials. From a theoretical point of view, self-compacted materials consist of coarse aggregates with no vast domain of gradation. In this case, the porosity of the materials in the dense state is not significantly different from the loose one, and a relatively dense condition occurs after it is poured; thus, the mass of materials will undergo lower volumetric changes in the future. In this study, the self-compacted characteristic of materials has been investigated using real aggregates with different gradations (the ratio of the largest to the smallest aggregate size of 1, 2, 4, and 8). The gradation and shape of aggregates are the main variables examined in the research. Real aggregates have been used in order to compare the study of self-compacted idea with ideal aggregates and the effects of sphericity and angularity of them. According to the experiments carried out on samples in the present work, it was observed that, without compaction operations, even ideal materials would not be in fully self-compacted state. However, relatively denser conditions can be achieved by observing the necessary points. Moreover, aggregates with high sphericity have better self-compacted property. Furthermore, the more uniform gradation and bigger size of materials lead to more self-compacted pile of materials.
Investigating the Relationship between Ethical Values and Career Awareness of Igdir University Sports Science Students.

This study aims to analyze the relationship between ethical values and career awareness of the sports science students of Iğdır University. A descriptive method was used in the research. The research group of the study consisted of two hundred and thirty­two (232) (104 females and 128 male) students studying at Iğdır University School of Physical Education. The ethical status scale and the career awareness scale were applied to collect the study data. The ethical status scale and career awareness scale is a 5-point Likert type scale. SPSS 22.0 packaged program was employed in the analysis of the data. The skewness and kurtosis values were examined to find out whether the data had a normal distribution, and from the results, the data had a normal distribution. In the data analysis, the descriptive statistical analysis and oneway analysis of variance revealed that a difference existed between more than two groups, while the independent-sample T-test revealed that a difference existed between the two groups used. From the research findings, no statistically significant difference was observed between the variables as a result of comparing the dependent variables of sports science students according to gender and active sports variables. At the end of the one-way analysis of variance, a statistically significant difference was observed in the dimensions of professional development, professional readiness, professional awareness, and professional self-confidence.
Análise comparativa de ácido ascórbico e microbiológica em tomate (Lycopersicum esculentum Mill) orgânico e convencional.

Considerando-se que o preparo domestico de alimentos exerce efeitos significativos sobre a avaliacao nutricional e seguranca alimentar, em relacao ao alimento in natura, particularmente no teor de compostos antioxidantes e na avaliacao de microrganismos indicadores da qualidade sanitaria do alimento. O principal objetivo desta pesquisa foi comparar os efeitos dos cultivos orgânicos e convencionais sobre o teor de acido ascorbico e realizar a analise microbiologica. Os criterios para analise dos tomates orgânicos foram de tres fornecedores distintos da regiao de Joinville-SC, o produto estava certificado com selo de reconhecimento de cultivo orgânico. Os tomates convencionais foram adquiridos em tres mercados aleatorios locais de Joinville-SC. Todos os tomates foram selecionados no mesmo estagio de maturacao, tendo como criterio: coloracao, textura, peso, ausencia de lesoes e de fungos visiveis. As amostras foram avaliadas quanto ao pH, teor de acido ascorbico pela titulacao com solucao de iodo e presenca de Salmonella , Shigella , E. coli, bolores e leveduras. Para a analise estatistica os resultados foram analisados com Software GraphPadPrism versao 7.0, realizando-se os testes de Normalidade, Teste t e ANOVA, com p < 0,05. Os valores de pH indicam que o tomate orgânico seja menos acido que os tomate convencional, podendo ter relacao com o solo que sao cultivados. Ha prevalencia de vitamina C em tomates orgânicos, quando comparado a tomates convencionais. As contagens de colonias evidenciam contaminacao, somente nos tomates orgânicos e somente um tipo de microrganismo ( Shigella ). Estes resultados podem ter interacao com o uso de pesticidas durante o cultivo convencional.
Effect of synthetic nano-hydroxyapatite as an alternative phosphorus source on growth and phosphorus nutrition of lettuce (Lactuca sativa L.) plant

ABSTRACT Phosphorus (P) is one of the least available mineral nutrients to the plants in calcareous and alkaline soils. In this study, we investigated the synthesis, characterization and use of synthetic nano-hydroxyapatite (NHA), P uptake by plants as well as its residual effects. Soluble P source (H3PO4) was also included as treatment for comparison. NHA prepared by wet chemical techniques, characterized by Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM) and elemental dispersive X-ray (EDX) analysis. NHA and H3PO4 were applied at a rate of 200 mg kg−1 to find out their effects on phosphorus nutrition and growth of lettuce on the low and high calcareous soil. In addition to this, residual effects of NHA and H3PO4 were also determined for lettuce plants grown after first lettuce plants in the both soil. Dry weights of the first and second lettuce plants grown in low and high calcareous soil were significantly increased by applied phosphorus regardless of the source. NHA seems to be more effective than that of ordinary phosphorus source (H3PO4-P) on growth and P concentration of the lettuce plants. The promising results of this study needs to be supported with long term field studies regarding the uptake, translocation and interactions of nano-P with the other elements.
Amylases: Characteristics and industrial applications

Amylases are widely distributed in microbial, plant and animal kingdoms. They degrade starch and related polymers to yield products characteristic of individual amylolytic enzymes. Alpha amylase has been derived from several fungi, yeasts, bacteria and actinomycetes, however, enzymes from fungal and bacterial sources have dominated applications in industrial sectors. The pH dependence of amylase activity was assayed in a pH range of 4-11, using the standard reaction mixture. The optimum temperature for maximal Amylase activity was found to be 30-35 0C, after which the enzyme activity dropped. The addition of metals like Ca2+ and Mn2+ and Mg2+ increased the enzyme activity while a significant inhibitory effect on the protease activity was observed with Hg2+. Amylase from apple exhibited high efficiency for the removal of chocolate stains in combination with commercial detergent (Tide). The wash performance analysis of chocolate stains on cotton fabric showed an increase in reflectance with detergent and enzyme as compared to detergent only.
Migration behavior of gaseous ruthenium tetroxide under boiling and drying accident condition in reprocessing plant

ABSTRACT In the boiling and drying accident of high-level liquid waste in the fuel reprocessing plant, behavior of ruthenium (Ru) has attracted much attention because Ru could form volatile compounds such as ruthenium tetroxide (RuO4) and could be released into the environment. To contribute towards safety evaluation of this accident, the migration behavior and the leak path factor of the gaseous ruthenium compound has been experimentally measured in this study. The experiment was proceeded by using the ‘Ruthenium Migration Evaluating Apparatus,’ which partially simulates the atmospheric condition (temperature, flow rate, and composition of water vapor and gaseous nitric acid mixture) of migration pathway in the accident. Experiments with dry air and water vapor were also performed as the control experiment to discuss the effect of nitric acid. As a result, the experiment with dry air and the experiment with water vapor demonstrated that the majority of the ruthenium deposited along the migration pathway. On the other hand, the experiment with the water vapor containing gaseous nitric acid demonstrated that almost all of the ruthenium passed through the migration pathway without deposition. These results suggested that the migration behavior of gaseous ruthenium will be affected by the gas-phase composition.
STRENGTHENING AND STRUCTURAL ORDERING OF LAPONITE-POLY(ETHYLENE GLYCOL) HYBRID FILMS

In this study, further improvement in the mechanical strength and structural ordering of hybrid films consisting of poly(ethylene glycol)-modified Laponite® RD was achieved by cross-linking via the methacrylate groups at the end of the poly(ethylene glycol) strands. Because of cross-linking between the polymer strands via the methacrylate groups, the hybrid films presented here exhibited better mechanical properties and higher ordering of Laponite® RD platelets than other hybrid films consisting of poly(ethylene glycol)-modified Laponite® RD. The hybrid films are transparent and flexible, and show fire-shielding properties. Thus, they have potential applications in various industrial fields.
Predicting protein interactions from functional specificity.

Many protein families involved in protein-protein interaction (PPI) contain sub-families that interact with different protein binding partners. We have applied the Sequence Harmony method (SH), which is able to detect specificity sites from a multiple sequence alignment (MSA) containing sub-families. The input was a dataset of MSAs of interacting protein families, each time containing a set of non-interacting paralogous sequences. Exploiting the differences in sequence conservation between the binding and non-binding groups by SH, we demonstrate that predicted specificity residues turn out to reside on the protein surface. We also show that we can select interface residues with approximately 14% coverage (true-positive rate) at 27% error (false-positive rate).
Fractionnement isotopique au cours de la distillation de l’eau

Le facteur de fractionnement isotopique au cours de la distillation de l’eau a ete determine dans le domaine de temperature compris entre le point triple et le point critique.Les resultats obtenus ont ete compares a ceux calcules par l’intermediaire de la regle de la moyenne geometrie. Des ecarts ont ete observes.