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Dissertations / Theses on the topic 'Molecular mixture'

Author: Grafiati

Published: 9 March 2023

Last updated: 31 July 2025

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1

Legha, Prem, University of Western Sydney, of Science Technology and Environment College, and of Science Food and Horticulture School. "Molecular structure and odor mixture perception." THESIS_CSTE_SFH_Legha_P.xml, 2004. http://handle.uws.edu.au:8081/1959.7/549.

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The sense of smell is a primal sense for humans as well as animals.In everyday life the smells encountered are composed of dozens, even hundreds of odors; few arise from a single odorant. Enormous numbers of odors occur due to the vast variation in the concentration, size and structure of odorant molecules that makes olfaction differ from simpler visual or auditory dimensions. Accordingly, little is known about the ways in which changes in molecular structure and concentration of individual odorants change odor quality. Also, currently not much is understood about synergism/antagonism, how one

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2

Legha, Prem. "Molecular structure and odor mixture perception." Thesis, View thesis, 2004. http://handle.uws.edu.au:8081/1959.7/549.

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The sense of smell is a primal sense for humans as well as animals.In everyday life the smells encountered are composed of dozens, even hundreds of odors; few arise from a single odorant. Enormous numbers of odors occur due to the vast variation in the concentration, size and structure of odorant molecules that makes olfaction differ from simpler visual or auditory dimensions. Accordingly, little is known about the ways in which changes in molecular structure and concentration of individual odorants change odor quality. Also, currently not much is understood about synergism/antagonism, how one

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3

Legha, Prem. "Molecular structure and odor mixture perception." View thesis, 2004. http://library.uws.edu.au/adt-NUWS/public/adt-NUWS20040723.142239/index.html.

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Thesis (M.Sc. (Hons)) -- University of Western Sydney, 2004.<br>"This thesis was submitted in fulfilment of the requirements for the degree of Master of Science (Hons) in the Centre for Advanced Food Research, University of Western Sydney, June 2004" Includes bibliography.

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4

Austin, Nick Donnelly. "Tools for Computer-Aided Molecular and Mixture Design." Research Showcase @ CMU, 2017. http://repository.cmu.edu/dissertations/894.

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This thesis explores mathematical optimization techniques to address the computeraided molecular and mixture design problems (CAMD/CAMxD). In particular, we leverage the power of mixed-integer linear programs (MILPs) to quickly and efficiently design over the massive chemical search space. These MILPs, when coupled with state-ofthe- art derivative-free optimization (DFO) methods, make for an efficient optimization strategy when designing mixtures of molecules or when considering a single molecule design problem that involves difficult thermodynamics or process models. In the first chapter, we

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5

Izadi, Homa. "A novel pseudo-azeotrope mosquito repellent mixture." Thesis, University of Pretoria, 2016. http://hdl.handle.net/2263/81873.

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Repellents play a key role in preventing mosquito-borne diseases such as malaria by reducing human-vector contact. The general mechanism of action relies on providing a repelling vapour around the applied area on the skin. Thus, the proper evaporation rate and consistency of the composition of the released vapour are factors determining the performance of repellent formulations. The formulation should evaporate fast enough to provide a sufficient level of repellence during its life time. However, if evaporation proceeds too fast, then it will be depleted rapidly so that activity is lost

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6

Adrien, Berthault. "Molecular simulation of mixtures in lipid bilayers." Doctoral thesis, Universitat Rovira i Virgili, 2018. http://hdl.handle.net/10803/664727.

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L'objectiu principal d'aquesta tesi doctoral és estendre un mètode ràpid i fiable (camp simple de mitjana cadena) per estudiar barreges en equilibri i en particular mescles de lípids i petits col·loides inserits en membranes lipídiques, capaços de considerar la presència de components addicionals i unir models de simulació molecular i teories elàstiques per membranes anfifíliques. Per aconseguir aquest objectiu, proposem parametritzar els paràmetres amb el mètode de camp de mitjana cadena simple per reproduir les característiques de les bicapes de lípids DMPC en equilibri comparant amb resulta

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7

Sans, Amanda Dzintra. "TRANSFERABLE STEP-POTENTIALS FOR HALOGENATED HYDROCARBONS AND MIXTURE PREDICTIONS FROM SPEADMD." University of Akron / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=akron1161032534.

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8

Hill, Christopher Julian. "Molecular and phenotypic stress responses of Daphnia magna to selected pesticides and a binary pesticide mixture." Thesis, University of Reading, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.529956.

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9

lehman, joshua h. "Optimizing Gas Mixture Composition for the RTPC Detector for BONuS 12 at Jefferson Lab." VCU Scholars Compass, 2019. https://scholarscompass.vcu.edu/etd/5810.

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The main objective of this thesis is to perform a study of and optimize the most direct and practical gas mixture composition inside the Radial Time Projection Chamber for the Barely-Offshell Nucleon Structure (BONuS 12) detector for use in the CLAS 12 detector in Experimental Hall B at Thomas Jefferson National Accelerator Facility (JLab). The optimization of these conditions will enhance the performance and resolution of the detector. The original BONuS 6 experiment utilized a gas composition of 80 % He and 20% Dimethyl Ether (DME). With the extensive 12 GeV energy upgrade constructed at JLa

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10

DI, NATALE Marilena Vita. "Impacts of weathered microplastics on bioavailability of pollutants in Paracentrotus lividus and Danio rerio: molecular and ecotoxicological approaches." Doctoral thesis, Università degli Studi di Palermo, 2022. https://hdl.handle.net/10447/560342.

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Plastic materials provide countless applications in every sector of human life, from food and health preservation to textiles and electronics industry (Cole et al., 2011;Thompson et al., 2009) which is resulting in huge amount of plastic waste. Recently, it was estimated that plastics account for the 80-90% of the whole marine litter (Derraik, 2002) and over 5 trillion microscopic plastic fragments are floating on the surface of the World Oceans (Eriksen et al., 2014). The predominant form of marine plastic litter is called “Microplastics (MPs)", terminology by Thompson et al. 2004, used to

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11

Travascio, Francesco. "Modeling Molecular Transport and Binding Interactions in Intervertebral Disc." Scholarly Repository, 2009. http://scholarlyrepository.miami.edu/oa_dissertations/322.

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Low back pain represents a significant concern in the United States, with 70% of individuals experiencing symptoms at some point in their lifetime. Although the specific cause of low back pain remains unclear, symptoms have been strongly associated with degeneration of the intervertebral disc. Insufficient nutritional supply to the disc is believed to be a major mechanism for tissue degeneration. Understanding nutrients' transport in intervertebral disc is crucial to elucidate the mechanisms of disc degeneration, and to develop strategies for tissue repair (in vivo), and tissue engineering (in

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12

Guo, Xiang Yang [Verfasser], Daniel [Gutachter] Sebastiani, and Bettina G. [Gutachter] Keller. "Molecular dynamics simulations of molecules under confined geometry : from binary mixture to perfluorinated polyphile ; [kumulative Dissertation] / Xiang Yang Guo ; Gutachter: Daniel Sebastiani, Bettina G. Keller." Halle (Saale) : Universitäts- und Landesbibliothek Sachsen-Anhalt, 2020. http://d-nb.info/1227301758/34.

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13

Cheung, Hiu-yee Zelda, and 張曉宜. "Neuroprotection by a mixture of herbal extracts following axotomy: its effect on the molecular mechanisms ofaxotomized retinal ganglion cell death." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2002. http://hub.hku.hk/bib/B31242984.

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Cheung, Hiu-yee Zelda. "Neuroprotection by a mixture of herbal extracts following axotomy : its effect on the molecular mechanisms of axotomized retinal ganglion cell death /." Hong Kong : University of Hong Kong, 2002. http://sunzi.lib.hku.hk/hkuto/record.jsp?B25205444.

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15

Cai, Laizhong. "Evidence for molecular activated recombination of He single ions from particle balance measurements in helium and hydrogen mixture plasmas in PISCES A." Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2008. http://wwwlib.umi.com/cr/ucsd/fullcit?p3320080.

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Thesis (Ph. D.)--University of California, San Diego, 2008.<br>Title from first page of PDF file (viewed September 11, 2008). Available via ProQuest Digital Dissertations. Vita. Includes bibliographical references (p. 138-143).

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16

Griebel, Matthew Alexander. "Viscoelastic Anisotropic Finite Element Mixture Model of Articular Cartilage using Viscoelastic Collagen Fibers and Validation with Stress Relaxation Data." DigitalCommons@CalPoly, 2012. https://digitalcommons.calpoly.edu/theses/743.

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Experimental results show that collagen ﬁbers exhibit stress relaxation under tension and a highly anisotropic distribution. To further develop the earlier model of Stender [1], the collagen constituent was updated to reﬂect its intrinsic viscoelasticity and anisotropic distribution, and integrated with an existing mixture model with glycosaminoglycans and ground substance matrix. A two-term Prony series expansion of the quasi-linear viscoelastic model was chosen to model the viscoelastic properties of the collagen ﬁbers. Material parameters were determined by using the simplex method to minim

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17

DI, LEO SIMONE. "SELECTIVE ASSEMBLY, PHASE TRANSITIONS AND MOLECULAR KINETICS OF DNA OLIGOMERS." Doctoral thesis, Università degli Studi di Milano, 2022. http://hdl.handle.net/2434/923222.

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In the last few years it has been shown that the spontaneous self-assembly process of short DNA and RNA duplexes into liquid crystal ordering is a likely potential route that led to the formation of first nucleic acids able to support biological activities. In particular, it has been experimentally demonstrated that liquid crystal domains behave as suitable micro-reactors to trigger polymerization between the stacked and not initially chemically linked short nucleic acids. Even paired mononucleotides at high enough concentration exhibit liquid crystal ordering, unveiling the crucial role of

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18

Westerlund, Annie M. "Computational Study of Calmodulin’s Ca2+-dependent Conformational Ensembles." Licentiate thesis, KTH, Biofysik, 2018. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-234888.

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Ca2+ and calmodulin play important roles in many physiologically crucial pathways. The conformational landscape of calmodulin is intriguing. Conformational changes allow for binding target-proteins, while binding Ca2+ yields population shifts within the landscape. Thus, target-proteins become Ca2+-sensitive upon calmodulin binding. Calmodulin regulates more than 300 target-proteins, and mutations are linked to lethal disorders. The mechanisms underlying Ca2+ and target-protein binding are complex and pose interesting questions. Such questions are typically addressed with experiments which fail

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19

Vašíčková, Kamila. "Interakce tenzidů se směsí hyaluronanů o různé molekulové hmotnosti." Master's thesis, Vysoké učení technické v Brně. Fakulta chemická, 2012. http://www.nusl.cz/ntk/nusl-216904.

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The behavior of the system consisted by mixture of two different molecular weight hyaluronates and surfactant was investigated. Mixtures were 17 kDa hyaluronate with 1,46 MDa, 73 kDa with 1,46 MDa, 300 kDa with 1,46 MDa, 806 kDa with 1,46 MDa and 1800 kDa with 1,46 MDa. These compounds were always mixed in the weight ratios 70:30, 50:50 and 30:70. As the surfactant cetrimonium bromide and TWEEN 20 were used. Interactions were studied in aqueous solution with different ionic strength. Sudan red was used as hydrophobic dye. In all experimental series with cetrimonium bromide was observed phenome

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20

Smortsova, Yevheniia. "Dye sensitized solar cells efficiency improvement : optimization of the electrolyte using ionic liquids/molecular solvents mixture and study of the photodynamic properties of organic indolinic derivative dyes." Thesis, Lille 1, 2018. http://www.theses.fr/2018LIL1R061/document.

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Parmi les énergies renouvelables, l’énergie solaire est la plus puissante. L’élément clé des DSSCs est le photosensibiliseur, par lequel la génération de photocourant est possible. L’autre élément important est l’électrolyte. Les liquides ioniques (Ils) sont utilisés en tant qu’électrolytes dans les DSSCs du fait de leurs propriétés chimiques: pression de vapeur basse, haute résistance thermique et chimique, polarité et phase modulables, etc. L’objectif de cette thèse est de comprendre les processus photophysiques dans les colorants dérivés d’indolines dans les solvants moléculaires (MS) et le

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21

Smortsova, Yevheniia. "Dye sensitized solar cells efficiency improvement : optimization of the electrolyte using ionic liquids/molecular solvents mixture and study of the photodynamic properties of organic indolinic derivative dyes." Electronic Thesis or Diss., Université de Lille (2018-2021), 2018. http://www.theses.fr/2018LILUR061.

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Parmi les énergies renouvelables, l’énergie solaire est la plus puissante. L’élément clé des DSSCs est le photosensibiliseur, par lequel la génération de photocourant est possible. L’autre élément important est l’électrolyte. Les liquides ioniques (Ils) sont utilisés en tant qu’électrolytes dans les DSSCs du fait de leurs propriétés chimiques: pression de vapeur basse, haute résistance thermique et chimique, polarité et phase modulables, etc. L’objectif de cette thèse est de comprendre les processus photophysiques dans les colorants dérivés d’indolines dans les solvants moléculaires (MS) et le

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22

Seehamart, Kompichit. "Investigation of the diffusion mechanisms of several hydrocarbons in the Metal-Organic-Framework Zn(tbip)." Doctoral thesis, Universitätsbibliothek Leipzig, 2011. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-68125.

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Most of the computer simulations of molecules in Metal-Organic Frameworks (MOFs) to be found in the literature are done with rigid framework. But, Molecular Dynamics (MD) simulations of the self-diffusivity, Ds, of ethane within the one-dimensional 4.5 Å channels of the MOF type Zn(tbip)(H2 tbip = 5-tert-butyl isophthalic acid) presented in this work have shown not only quantitative, but also qualitative, differences in the Ds values for fixed and flexible lattices. Particularly, the dependence of Ds upon the concentration of molecules, c, is strongly influenced by the lattice flexibility. Th

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23

El, Ismaili Mohammed. "Out-of-equilibrium Binary Colloidal Mixtures : Experimental magnetic system and simulations of active Lennard-Jones mixtures." Electronic Thesis or Diss., Université de Lorraine, 2022. http://www.theses.fr/2022LORR0172.

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Les systèmes vivants consomment continuellement de l'énergie et ont ainsi accès à des états hors-équilibre qui leur confèrent des propriétés fascinantes. L'étude physique des systèmes vivants repose souvent sur des analogies avec des systèmes de la matière molle, tels que les colloïdes. Dans cette thèse, nous investiguons deux systèmes colloïdaux bidimensionnels hors l'équilibre thermodynamique, qui présentent des phénomènes d'auto-assemblage, de viscoélasticité, de transitions de phase et de ségrégation semblables à ceux de certains systèmes biologiques. Dans la première partie de la thèse, n

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Olsson, Gustaf D. "Fundamental Studies of Molecular Interactions in Complete Prepolymerization Mixtures of Molecularly Imprinted Polymers." Thesis, University of Kalmar, School of Pure and Applied Natural Sciences, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:hik:diva-2366.

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<p>In the present work, molecular dynamics simulations were used to evaluate the molecular interactions in prepolymerization mixtures, as occurring during production of molecularly imprinted polymers. The systems simulated were produced based on earlier studies for reference of results. Four systems were simulated in order to investigate the effect on molecular interactions based upon the choice of porogen (acetonitrile or chloroform) and proton transfers. The systems consisted of phenylalanine anilide as template, methacrylic acid as functional monomer, ethylene glycol dimethacrylate as cross

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25

Cavallo, Valentina. "Tailoring intermolecular interactions in methacrylate-based copolymers and nanocomposites : Effect on molecular dynamics and thermal properties." Electronic Thesis or Diss., Lyon, INSA, 2023. http://www.theses.fr/2023ISAL0103.

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Une corrélation entre l’intensité et la nature des interactions intermoléculaires et les propriétés physiques, comme la conductivité thermique, a été rapportée pour des polymères amorphes. En particulier, une augmentation de la conductivité thermique a été associée à l’ajout d’interactions plus fortes par rapport aux liaisons de Van der Walls faibles, c’est-à-dire des liaisons hydrogène et ioniques. Dans ce travail, une tentative d'adapter la conductivité thermique dans les polymères amorphes a été réalisée par ingénierie des interactions intermoléculaires. Le poly(méthylméthacrylate) PMMA a é

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26

Pillai, Mahesh R. "The Effect of a 2,2',4,4'-Tetrachlorobiphenyl (PCB 47) and 3,3',4,4'-Tetrachlorobiphenyl (PCB 77) Mixture on Enzymes Involved in the Synthesis of Catecholamines in the Rat Adrenal Gland." Bowling Green, Ohio : Bowling Green State University, 2008. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=bgsu1214235690.

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27

Zhao, Yue. "Etude de l'orientation dans les melanges compatibles de polymeres a base de poly(methyl methacrylate)." Paris 6, 1987. http://www.theses.fr/1987PA066673.

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Les travaux ont porte sur l'oriention et la relaxation de chaine du polymethacrylate de methyle et des melanges avec des polymeres compatibles lors de l'etirage au-dessus de la temperature de transition vitreuse

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28

Winters, Ian Douglas. "The rheological and structural properties of blends of polyethylene with paraffin wax." Diss., Georgia Institute of Technology, 2012. http://hdl.handle.net/1853/45833.

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This research addresses and illuminates a little understood region of miscible polymer mixtures and demonstrates a new means of separating wax from such blends. The method, termed Deformation Induced Phase Segregation potentially eliminates need of toxic processing solvents for wax removal or recovery in these types of blends. Previous theories of polymer combinations address them exclusively as solutions or as blends, two independent classes having very different behaviors. This study provides bridge connecting these two classes by identifying crossover points between them and the behavior

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29

Vieira, Mariano George Sousa. "Chemical study of two Xylopia species and resolution of natural products by matrix assisted diffusion ordered spectroscopy (MAD)." Universidade Federal do CearÃ, 2014. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=13132.

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CoordenaÃÃo de AperfeiÃoamento de Pessoal de NÃvel Superior<br>Conselho Nacional de Desenvolvimento CientÃfico e TecnolÃgico<br>Xylopia nitida and Xylopia sericea are commonly known as âembira-brancaâ and âpimenta do sertÃoâ, respectively, belonging to Annonaceae family. The chromatographic analysis of X. nitida roots allowed isolation of a trachlyobane diterpene, ent-trachlyoban-18,19-diol and its acetylated product, ent-18,19-diacetoxy-trachylobane, a kaurene diterpene, ent-kaur-16-en-18,19-diol, two aporphinic alkaloids, 5,6,6a,7-tetrahydro-1-methoxy-(6aS)-4H-benzo[de][1,3]benzodioxolo[5,6-

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30

Dixit, Sanhita. "Molecular models of hydration in methanol-water mixtures." Thesis, University of Edinburgh, 2002. http://hdl.handle.net/1842/10880.

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The work presented in this thesis addresses the issue of hydration of a simple amphiphile-like molecule; methanol. High-resolution Raman spectroscopy is used to study methanol-water mixtures over the whole concentration range. A highly non-linear dependence of the carbon-oxygen and carbon-hydrogen stretching frequencies with composition is observed. The data suggest the first global picture of the progressive hydration of methanol: water first breaks up the molecular chains which exist in pure methanol, and then completely hydrates the hydroxyl groups before solvating in hydrophobic methyl gro

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31

Bemrose, Richard Antony. "A molecular dynamics study of liquid crystal mixtures." Thesis, Sheffield Hallam University, 1999. http://shura.shu.ac.uk/19339/.

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Results are presented from molecular dynamics simulations of binary liquid crystal mixtures using a generalisation of a well established Gay-Berne intermolecular potential. The simulations are undertaken in both the microcanonical (NVE) and the isoenthalpic-isobaric (NPH) ensembles. Firstly a 50:50 mixed system is simulated in the NVE ensemble containing generalised Gay-Berne (GGB) rod-like molecules with length to breadth axial ratios of 3.5:1 (molecules A) and 3:1 (molecules B). The molecules in this system differs only slightly from the well-characterised Gay-Berne (GB) potential with lengt

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García, Ramírez Marcela. "MMélanges cellulose-polyamide 66 : morphologie des phases, miscibilité et mobilité moléculaire." Université Joseph Fourier (Grenoble), 1994. http://www.theses.fr/1994GRE10060.

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Cette etude porte sur la mise en uvre et la caracterisation de melanges a base de cellulose et polyamide 66. Ces materiaux ont ete prepares par le procede de dissolution-coagulation en utilisant comme solvant commun, un melange de n-oxyde de n-methyl morpholine et de phenol. La caracterisation des materiaux a ete realisee a l'aide de differentes techniques telles que la microscopie electronique a balayage, la diffraction des rayons x, la calorimetrie differentielle a balayage, la resonance magnetique nucleaire a haute resolution et la spectrometrie mecanique-dynamique. Les melanges cellulose/p

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Berryman, P. J. "Molecular dynamics simulations of ethanol and ethanol-water mixtures." Thesis, University of Surrey, 2006. http://epubs.surrey.ac.uk/804937/.

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Binder, Kurt, Subir K. Das, Michael E. Fisher, Jürgen Horbach, and Jan V. Sengers. "Interdiffusion in critical binary mixtures by molecular dynamics simulation." Universitätsbibliothek Leipzig, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-193274.

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A simulation study of the static and dynamic critical behavior of a symmetric binary Lennard-Jones mixture is briefly reviewed. Using a combination of semi-grand-canonical Monte Carlo (SGMC) and molecular dynamics (MD) methods near the critical temperature of liquid-liquid unmixing, the correlation length and “susceptibility” related to the critical concentration fluctuations are estimated, as well as the self- and interdiffusion coefficients. While the self-diffusion coefficient does not show a detectable critical anomaly, the interdiffusion coefficient is found to vanish when one approaches

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Binder, Kurt, Subir K. Das, Michael E. Fisher, Jürgen Horbach, and Jan V. Sengers. "Interdiffusion in critical binary mixtures by molecular dynamics simulation." Diffusion fundamentals 6 (2007) 10, S. 1-12, 2007. https://ul.qucosa.de/id/qucosa%3A14184.

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A simulation study of the static and dynamic critical behavior of a symmetric binary Lennard-Jones mixture is briefly reviewed. Using a combination of semi-grand-canonical Monte Carlo (SGMC) and molecular dynamics (MD) methods near the critical temperature of liquid-liquid unmixing, the correlation length and “susceptibility” related to the critical concentration fluctuations are estimated, as well as the self- and interdiffusion coefficients. While the self-diffusion coefficient does not show a detectable critical anomaly, the interdiffusion coefficient is found to vanish when one approaches

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36

Voigt, Arne-Christian. "Heteronuclear Molecules from a Quantum Degenerate Fermi-Fermi Mixture." Diss., lmu, 2009. http://nbn-resolving.de/urn:nbn:de:bvb:19-106171.

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Olsen, Michele Lynn. "Experiments with Feshbach molecules in a Bose-Fermi mixture." Connect to online resource, 2008. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3337140.

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Fu, Guopeng. "Molecular Complexation and Phase Diagrams of Urea/Polyethylene Glycol Mixtures." University of Akron / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=akron1366631616.

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Ahmadi, Aphrodite. "Hydrodynamics and rheology of mixtures of biopolymers and molecular motors." Related electronic resource: Current Research at SU : database of SU dissertations, recent titles available full text, 2008. http://wwwlib.umi.com/cr/syr/main.

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Chen, Feng. "Molecular dynamics simulations of solution mixtures and solution/vapor interfaces." Diss., Manhattan, Kan. : Kansas State University, 2010. http://hdl.handle.net/2097/2421.

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Vaz, Graça Raquel Veiga. "Experimental measurement and molecular dynamics simulation of diffusivities in supercritical mixtures." Doctoral thesis, Universidade de Aveiro, 2015. http://hdl.handle.net/10773/14917.

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Doutoramento em Engenharia Química<br>This work focuses diffusivities due to their importance in the design and simulation of rate-controlled processes. Three approaches are followed: phenomenological modeling through the development of predictive macroscopic models, molecular dynamics simulations, and experimental measurement by the chromatographic peak broadening technique. Self-diffusion coefficients of model and real fluids were firstly studied using entropy based scaling laws. Rosenfeld, Dzugutov and Bretonnet expressions were tested using a large database previously compiled, invo

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42

Schnabel, Thorsten. "Molecular modeling and simulation of hydrogen bonding pure fluids and mixtures." Berlin Logos-Verl, 2008. http://d-nb.info/990567303/04.

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Haughney, Michael Francis. "A molecular dynamics study of selected polar liquids and their aqueous mixtures." Thesis, University of Cambridge, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.254062.

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Marla, Krishna Tej. "Molecular Thermodynamics of Nanoscale Colloid-Polymer Mixtures: Chemical Potentials and Interaction Forces." Diss., Georgia Institute of Technology, 2004. http://hdl.handle.net/1853/7604.

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Nanoscale colloidal particles display fascinating electronic, optical and reinforcement properties as a consequence of their dimensions. Stable dispersions of nanoscale colloids find applications in drug delivery, biodiagnostics, photonic and electronic devices, and polymer nanocomposites. Most nanoparticles are unstable in dispersions and polymeric surfactants are added generally to improve dispersability and control self-assembly. However, the effect of polymeric modifiers on nanocolloid properties is poorly understood and design of modifiers is guided usually by empirical approaches. Monte

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Leroy, Frederic H. R., Allan D. Mackie, Pere Miró, Carles Bo, and Avalos Josep Bonet. "A molecular dynamics study of the diffusion coefficients in watertertbutyl alcohol mixtures." Universitätsbibliothek Leipzig, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-194585.

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Jorge, Miguel Angelo da Silva. "Molecular simulation of the adsorption of water/organic mixtures on activated carbon." Thesis, University of Edinburgh, 2003. http://hdl.handle.net/1842/12321.

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The adsorption of mixtures of polar and non-polar species is influenced by both the structure and the surface chemistry of the adsorbent. Several molecular simulation techniques have been employed to study the effect of these factors on the extent and mechanism of adsorption of water and light hydrocarbons. In particular, the effect of pore size as well as the concentration, distribution and type of polar surface groups have been examined in a detailed and systematic way. It is shown in this thesis that the presence of polar sites on the surface of the carbon enhances the affinity of the adsor

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Goetz, Jon Michael. "A study of molecular order and motion in nematic liquid crystal mixtures." W&M ScholarWorks, 1993. https://scholarworks.wm.edu/etd/1539623842.

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Materials which flow like fluids, but possess anisotropic properties like molecular crystals, are called 'liquid crystals'. Studies of liquid crystals contribute to our understanding of how molecular orientation influences macroscopic properties. This thesis presents experimental and theoretical investigations of molecular order and dynamics in nematic liquid crystal systems. First, deuterium nuclear magnetic resonance is used to determine the degree of orientational order of both components of a liquid crystal mixture simultaneously. The temperature dependence of the four order parameters is

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Yan, Zoe Z. (Zoe Ziyue). "From strongly-interacting Bose-Fermi mixtures to ultracold molecules." Thesis, Massachusetts Institute of Technology, 2020. https://hdl.handle.net/1721.1/130219.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Physics, May, 2020<br>Cataloged from student-submitted PDF version of thesis.<br>Includes bibliographical references (pages 193-213).<br>This thesis describes experiments on ultracold quantum gases. First, I discuss quantum simulation involving mixtures of bosonic and fermionic atoms. Second, I present work on creating and controlling ultracold dipolar molecules of ²³Na⁴⁰K. The rich phase diagram of Bose-Fermi mixtures was studied with our system of bosonic ²³Na and fermionic ⁴⁰K atoms. When the fermions were immersed as a mi

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Höft, Hans [Verfasser]. "Characteristics of pulsed operated dielectric barrier discharges in molecular gas mixtures / Hans Höft." Greifswald : Universitätsbibliothek Greifswald, 2015. http://d-nb.info/1072434830/34.

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Sirikitputtisak, Tule. "Molecular simulation study of noble gas + n-decane binary mixtures at reservoir conditions." Thesis, University of Manchester, 2014. https://www.research.manchester.ac.uk/portal/en/theses/molecular-simulation-study-of-noble-gas--ndecane-binary-mixtures-are-reservoir-conditions(6ff06bf5-5bd4-4429-8c42-3ca96b4347c4).html.

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Carbon capture and sequestration are considered to be a temporary fix to the climate change global crisis. Following the noble gas tracers injection field experiment at Salt Creek in the state of Wyoming, USA, these tracers may be used to characterise the reservoir as a potential geological sequestration site for carbon dioxide. This study aims to investigate various thermodynamics properties of the five noble gases (Xe, Kr, Ar, Ne, and He) in n-decane at reservoir conditions (340 K – 460 K and 10 MPa – 200 MPa). The study utilises the SKS force field to describe n-decane and both Gibbs Ensemb

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