LIVIVO - The Search Portal for Life Sciences

zur deutschen Oberfläche wechseln
Advanced search

Search results

Result 1 - 10 of total 11

Search options

  1. Article ; Online: The initial stages of cement hydration at the molecular level.

    Xu, Xinhang / Qi, Chongchong / Aretxabaleta, Xabier M / Ma, Chundi / Spagnoli, Dino / Manzano, Hegoi

    Nature communications

    2024  Volume 15, Issue 1, Page(s) 2731

    Abstract: Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the molecular level. An in-depth understanding of cement hydration is required ... ...

    Abstract Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the molecular level. An in-depth understanding of cement hydration is required for the development of environmentally friendly cement and consequently the reduction of carbon emissions in the cement industry. Here, we use molecular dynamics simulations with a reactive force field to investigate the initial hydration processes of tricalcium silicate (C
    Language English
    Publishing date 2024-03-29
    Publishing country England
    Document type Journal Article
    ZDB-ID 2553671-0
    ISSN 2041-1723 ; 2041-1723
    ISSN (online) 2041-1723
    ISSN 2041-1723
    DOI 10.1038/s41467-024-46962-w
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  2. Article ; Online: Twin peaks: Matrix isolation studies of H2S·amine complexes shedding light on fundamental S-H⋯N bonding.

    Graneri, Matthew H V / Spagnoli, Dino / Wild, Duncan A / McKinley, Allan J

    The Journal of chemical physics

    2024  Volume 160, Issue 12

    Abstract: Noncovalent bonding between atmospheric molecules is central to the formation of aerosol particles and cloud condensation nuclei and, consequently, radiative forcing. While our understanding of O-H⋯B interactions is well developed, S-H⋯B hydrogen bonding ...

    Abstract Noncovalent bonding between atmospheric molecules is central to the formation of aerosol particles and cloud condensation nuclei and, consequently, radiative forcing. While our understanding of O-H⋯B interactions is well developed, S-H⋯B hydrogen bonding has received far less attention. Sulfur- and nitrogen-containing molecules, particularly amines, play a significant role in atmospheric chemistry, yet S-H⋯N interactions are not well understood at a fundamental level. To help characterize these systems, H2S and methyl-, ethyl-, n-propyl-, dimethyl-, and trimethylamine (MA, EA, n-PA, DMA, and TMA) have been investigated using matrix isolation Fourier transform infrared spectroscopy and high-level theoretical methods. Experiments showed that H2S forms hydrogen bonded complexes with each of the amines, with bond strengths following the trend MA ≈ EA ≈ n-PA < TMA ≤ DMA, in line with past experimental work on H2SO4·amine complexes. However, the calculated results indicated that the trend should be MA < DMA < TMA, in line with past theoretical work on H2SO4·amine complexes. Evidence of strong Fermi resonances indicated that anharmonicity may play a critical role in the stabilization of each complex. The theoretical results were able to replicate experiment only after binding energies were recalculated to include the anharmonic effects. In the case of H2SO4·amine complexes, our results suggest that the discrepancy between theory and experiment could be reconciled, given an appropriate treatment of anharmonicity.
    Language English
    Publishing date 2024-03-28
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0191308
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    In stock of ZB MED Bonn / Germany

    Z 4' 49/16: Show issues

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  3. Article ; Online: Density Functional Theory Simulations of Water Adsorption and Activation on the (-201) β-Ga

    Anvari, Roozbeh / Spagnoli, Dino / Parish, Giacinta / Nener, Brett

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2018  Volume 24, Issue 29, Page(s) 7445–7455

    Abstract: Density functional theory calculations are used to study the molecular and dissociative adsorption of water on the (-201) β- ... ...

    Abstract Density functional theory calculations are used to study the molecular and dissociative adsorption of water on the (-201) β-Ga
    Language English
    Publishing date 2018-05-23
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-x
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.201706175
    Database MEDical Literature Analysis and Retrieval System OnLINE

    Full text online

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  4. Article: Lessons Learned by Converting a First-Year Physical Chemistry Unit into an Online Course in 2 Weeks

    Wild, Duncan A. / Yeung, Alexandra / Loedolff, Matthys / Spagnoli, Dino

    Journal of Chemical Education

    Abstract: The disruptions of the COVID-19 pandemic caused academic staff from around the world to convert to online methods of teaching At the University of Western Australia, this transition was implemented half way through semester one This commentary provides ... ...

    Abstract The disruptions of the COVID-19 pandemic caused academic staff from around the world to convert to online methods of teaching At the University of Western Australia, this transition was implemented half way through semester one This commentary provides an overview of the changes made for a physical chemistry first year unit We provide analysis into the lessons that we learned having gone through the process and how we can use this experience to improve the unit in the future
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #806499
    Database COVID19

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  5. Article ; Online: CHEMISTRY STUDENTS’ EXPERIENCES OF THE SHIFT TO ONLINE LEARNING DURING THE COVID-19 PANDEMIC

    Spagnoli, Dino / Wills, Siobhan / Maisey, Shannan J. / Yeung, Alexandra

    Proceedings of The Australian Conference on Science and Mathematics Education (formerly UniServe Science Conference); Proceedings of The Australian Conference on Science and Mathematics Education (2020); 77

    2020  

    Abstract: There have been major disruptions to all parts of everyday life due to the impact of the illness COVID 19. This was especially true for students and staff at universities in the first half of 2020. The sudden shift to remote teaching and learning meant ... ...

    Abstract There have been major disruptions to all parts of everyday life due to the impact of the illness COVID 19. This was especially true for students and staff at universities in the first half of 2020. The sudden shift to remote teaching and learning meant that classes never intended for the digital space (e.g. labs and tutorials) had to be reimagined and redesigned. Students were left facing diminished peer interaction and a need to adapt their study strategies on the fly. This study follows the experiences of first year chemistry students who favour in-person attendance for classes, from three different institutions. Three online interviews were conducted with the students across the teaching period. A qualitative thematic review of student experiences revealed that first-year students use face-to-face lectures to provide a structure to their study plans during a week. This was now missing. Students were struggling to keep to a study plan when the material was presented only online – synchronously or asynchronously. Moreover, students were conscious that they did not form the social connections with their peers that they would have done in a face-to-face setting. This research emphasises the need for online courses to be scaffolded to provide students with a structured study plan, which facilitates online social interactions between students (Salmon, 2002; Seery, 2012). REFERENCES Salmon, G., (2002). E-tivities: The Key to Active Online Learning. London; Kogan Page Limited. Seery, M. K. (2012) Moving an in-class module online: a case study for chemistry. Chemistry Education Research and Practice, 13(1), 39-46.
    Keywords student experience ; online learning ; COVID-19 ; covid19
    Subject code 370
    Language English
    Publishing date 2020-09-26
    Publisher University of Sydney
    Publishing country au
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  6. Article ; Online: Insights Gained While Teaching Chemistry in the Time of COVID-19

    Wild, Duncan A / Yeung, Alexandra / Loedolff, Matthys / Spagnoli, Dino

    2020  

    Abstract: The disruptions of the COVID-19 pandemic caused academic staff from around the world to convert to online methods of teaching. At the University of Western Australia, this transition was implemented half way through semester one. This commentary provides ...

    Abstract The disruptions of the COVID-19 pandemic caused academic staff from around the world to convert to online methods of teaching. At the University of Western Australia, this transition was implemented half way through semester one. This commentary provides an overview of the changes made for a physical chemistry first year unit. We provide analysis into the lessons that we learned having gone through the process and how we can use this experience to improve the unit in the future.
    Keywords 0399 - Other Chemical Sciences ; 1302 - Curriculum and Pedagogy ; Yes ; covid19
    Publisher American Chemical Society
    Publishing country au
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  7. Article ; Online: Atomistic theory and simulation of the morphology and structure of ionic nanoparticles.

    Spagnoli, Dino / Gale, Julian D

    Nanoscale

    2012  Volume 4, Issue 4, Page(s) 1051–1067

    Abstract: Computational techniques are widely used to explore the structure and properties of nanomaterials. This review surveys the application of both quantum mechanical and force field based atomistic simulation methods to nanoparticles, with a particular focus ...

    Abstract Computational techniques are widely used to explore the structure and properties of nanomaterials. This review surveys the application of both quantum mechanical and force field based atomistic simulation methods to nanoparticles, with a particular focus on the methodologies available and the ways in which they can be utilised to study structure, phase stability and morphology. The main focus of this article is on partially ionic materials, from binary semiconductors through to mineral nanoparticles, with more detailed considered of three examples, namely titania, zinc sulphide and calcium carbonate.
    Language English
    Publishing date 2012-02-21
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2515664-0
    ISSN 2040-3372 ; 2040-3364
    ISSN (online) 2040-3372
    ISSN 2040-3364
    DOI 10.1039/c1nr11106j
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  8. Article ; Online: Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures.

    Thomas, Michael / Suarez-Martinez, Irene / Yu, Li-Juan / Karton, Amir / Chandler, Graham S / Robinson, Marc / Cherchneff, Isabelle / Talbi, Dahbia / Spagnoli, Dino

    Physical chemistry chemical physics : PCCP

    2020  Volume 22, Issue 37, Page(s) 21005–21014

    Abstract: The relatively weak London dispersion forces are the only interactions that could cause aggregation between simple aromatic molecules. The use of molecular dynamics and high-level ab initio computer simulations has been used to describe the aggregation ... ...

    Abstract The relatively weak London dispersion forces are the only interactions that could cause aggregation between simple aromatic molecules. The use of molecular dynamics and high-level ab initio computer simulations has been used to describe the aggregation and interactions between molecular systems containing benzene, naphthalene and anthracene. Mixtures containing one type of molecule (homogenous) and more than one type of molecule (heterogenous) were considered. Our results indicate that as molecular weight increases so does the temperature at which aggregation will occur. In all simulations, the mechanism of aggregation is through small clusters coalescing into larger clusters. The structural analysis of the molecules within the clusters reveals that benzene will orient itself in T-shaped and parallel displaced configurations. Molecules of anthracene prefer to orient themselves in a similar manner to a bulk crystal with no T-shaped configuration observed. The aggregation of these aromatic molecules is discussed in the context of astrochemistry with particular reference to the dust formation region around stars.
    Language English
    Publishing date 2020-07-30
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d0cp02622k
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  9. Article ; Online: The structure and dynamics of hydrated and hydroxylated magnesium oxide nanoparticles.

    Spagnoli, Dino / Allen, Jeremy P / Parker, Stephen C

    Langmuir : the ACS journal of surfaces and colloids

    2011  Volume 27, Issue 5, Page(s) 1821–1829

    Abstract: An understanding of the structure of water on metal oxide nanoparticles is important due to its involvement in a number of surface processes, such as in the modification of transport near surfaces and the resulting impact on crystal growth and ... ...

    Abstract An understanding of the structure of water on metal oxide nanoparticles is important due to its involvement in a number of surface processes, such as in the modification of transport near surfaces and the resulting impact on crystal growth and dissolution. However, as direct experimental measurements probing the metal oxide-water interface of nanoparticles are not easily performed, we use atomistic simulations using experimentally derived potential parameters to determine the structure and dynamics of the interface between magnesium oxide nanoparticles and water. We use a simple strategy to generate mineral nanoparticles, which can be applied to any shape, size, or composition. Molecular dynamics simulations were then used to examine the structure of water around the nanoparticles, and highly ordered layers of water were found at the interface. The structure of water is strongly influenced by the crystal structure and morphology of the mineral and the extent of hydroxylation of the surface. Comparison of the structure and dynamics of water around the nanoparticles with their two-dimensional flat surface counterparts revealed that the size, shape, and surface composition also affects properties such as water residence times and coordination number.
    Language English
    Publishing date 2011-03-01
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2005937-1
    ISSN 1520-5827 ; 0743-7463
    ISSN (online) 1520-5827
    ISSN 0743-7463
    DOI 10.1021/la104190d
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  10. Article ; Online: Spinning up the polymorphs of calcium carbonate.

    Boulos, Ramiz A / Zhang, Fei / Tjandra, Edwin S / Martin, Adam D / Spagnoli, Dino / Raston, Colin L

    Scientific reports

    2014  Volume 4, Page(s) 3616

    Abstract: Controlling the growth of the polymorphs of calcium carbonate is important in understanding the changing environmental conditions in the oceans. Aragonite is the main polymorph in the inner shells of marine organisms, and can be readily converted to ... ...

    Abstract Controlling the growth of the polymorphs of calcium carbonate is important in understanding the changing environmental conditions in the oceans. Aragonite is the main polymorph in the inner shells of marine organisms, and can be readily converted to calcite, which is the most stable polymorph of calcium carbonate. Both of these polymorphs are significantly more stable than vaterite, which is the other naturally occurring polymorph of calcium carbonate, and this is reflected in its limited distribution in nature. We have investigated the effect of high shear forces on the phase behaviour of calcium carbonate using a vortex fluidic device (VFD), with experimental parameters varied to explore calcium carbonate mineralisation. Variation of tilt angle, rotation speed and temperature allow for control over the size, shape and phase of the resulting calcium carbonate.
    Language English
    Publishing date 2014-01-22
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/srep03616
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

To top