scholarly journals Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

2017 ◽  
Vol 18 (1) ◽  
Author(s):  
Ying Chen ◽  
Eric J. Bylaska ◽  
John H. Weare
Keyword(s):  
Ab Initio ◽  
Bound Water ◽  
Water Structure ◽  
Bond Valence ◽  
Water Dynamics ◽  
Weakly Bound ◽  
Dynamical Simulations

scholarly journals Water structure in fungi Amanita musscaria and their composite system with hydrocompacted nanosilica A-300

2018 ◽  
Vol 72 (2) ◽  
pp. 25
Author(s):  
Тatiana Krupskaya ◽  
Paulius Jovaišas ◽  
Rūta Bieliauskienė ◽  
Natalia Yelahina ◽  
Barbara Charmas ◽  
...  
Keyword(s):  
Composite System ◽  
Fruit Body ◽  
Bound Water ◽  
Water Structure ◽  
Total Binding Energy ◽  
Toxic Substances ◽  
Weakly Bound ◽  
H Nmr ◽  
State Of Water ◽  
Almost All

<p>The state of water in the fruit body of the <em>Amanita muscaria </em>mushroom and its composite with “wetting-drying”nanosilica A-300 was studied by low-temperature <sup>1</sup>H NMR spectroscopy. It was found that even in the initial biomaterial, part of the water is in a weakly associated state. After drying, the portion of weakly bound water decreases, but in the medium of CDCl<sub>3</sub>, almost all water becomes weakly boned. This effect is accompanied by a threefold increase (from 3.4 to 10.3 J/g) of the total binding energy of water, which, is probably due to the transition of water from the system of spherical (cylindrical) clusters to a two-dimensional film, uniformly distributed over the surface of the biomaterial. It is suggested that due to the binding by the surface of the silica from the composite, the toxic substances present in the mushroom in the form of complexes with enzymes, will not be desorbed.</p>

scholarly journals Synchrotron radiation macromolecular crystallography: our science and spin offs

2014 ◽  
Vol 70 (a1) ◽  
pp. C10-C10
Author(s):  
John Helliwell
Keyword(s):  
Synchrotron Radiation ◽  
Protein Complexes ◽  
Bound Water ◽  
Water Structure ◽  
Public Understanding ◽  
Anomalous Scattering ◽  
Structural Studies ◽  
Macromolecular Crystallography ◽  
Time Resolved ◽  
Chemical Crystallography

I will give an overview of synchrotron radiation (SR) in macromolecular crystallography (MX) instrumentation, methods and applications from the early days to the present, including the evolution of SR sources and on to the `ultimate storage ring'. The build of dedicated beamlines for resonant anomalous scattering, large unit cells, ever smaller crystals and studies up to ultra-high resolution are core benefits. Results include a high output of PDB depositions, the successful use of microcrystals, pushing the frontiers of using high and low photon energies and time-resolved structural studies at even sub-nanosecond resolutions. These intensively physics based developments will be complemented by biological and chemical crystallography research results, encompassing catalysis and marine coloration, as well as the public understanding of our science and its impacts. Spin off benefits include services to the pharmaceutical industry and helping develop chemical crystallography uses of SR. The development of the Laue method with SR has led to pioneering spin off developments in neutron MX, including transfer of the well validated Daresbury Laue software to various neutron facilities worldwide. Neutron MX is gathering pace as new instrumentation and dedicated sample preparation facilities are in place at reactor and spallation neutron sources; smaller samples and much larger molecular weight protein complexes are now feasible for investigation so as to establish their protonation states and bound water structure. With the X-ray lasers, closely linked to the SR developments, we anticipate the use of ever smaller samples such as nanocrystals, nanoclusters and single molecules, as well as opening up femtosecond time-resolved diffraction structural studies. At the SR sources, a very high throughput assessment for the best crystal samples and tackling sub-micron crystals will become widespread.

Energy Partitioning and Spin-orbit Effects in the Photodissociation of Higher Chloroalkanes

2021 ◽  
Author(s):  
Ivo Stanislav Vinklárek ◽  
Jiri Suchan ◽  
Jozef Rakovsky ◽  
Kamila Moriova ◽  
Viktoriya Poterya ◽  
...  
Keyword(s):  
Ab Initio ◽  
Energy Partitioning ◽  
Velocity Map Imaging ◽  
Spin Orbit ◽  
Dynamical Simulations

We investigate the photodissociation dynamics of C–Cl bond in chloroalkanes CH3Cl, n-C3H7Cl, i-C3H7Cl, n-C5H11Cl, combining velocity map imaging (VMI) experiment and direct ab initio dynamical simulations. The Cl fragment kinetic...

scholarly journals OH formation and H2 adsorption at the liquid water–Pt(111) interface

2018 ◽  
Vol 9 (34) ◽  
pp. 6912-6921 ◽  
Author(s):  
Henrik H. Kristoffersen ◽  
Tejs Vegge ◽  
Heine Anton Hansen
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Reduction Reaction ◽  
Ab Initio ◽  
Oxygen Reduction ◽  
Liquid Water ◽  
Pem Fuel Cells ◽  
Reduction Reaction ◽  
Catalytic Reactions ◽  
Water Dynamics ◽  
H2 Adsorption

The liquid water–Pt(111) interface is studied with constant temperature ab initio molecular dynamics to explore the importance of liquid water dynamics on catalytic reactions such as the oxygen reduction reaction in PEM fuel cells.

Ab initio spectroscopy of water under electric fields

2019 ◽  
Vol 21 (38) ◽  
pp. 21205-21212 ◽  
Author(s):  
Giuseppe Cassone ◽  
Jiri Sponer ◽  
Sebastiano Trusso ◽  
Franz Saija
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Electric Fields ◽  
Liquid Water ◽  
High Frequency ◽  
Water Structure ◽  
Ir And Raman Spectra ◽  
Bulk Liquid ◽  
Librational Mode ◽  
Ir And Raman

IR and Raman spectra of bulk liquid water under intense electric fields reveal the contraction of both spectra and the onset of a novel high-frequency librational mode band. Moreover, the water structure evolves toward “ice-like” arrangements.

Weakly Bound Complexes of N2O:  An ab Initio Theoretical Analysis Toward the Design of N2O Receptors

2007 ◽  
Vol 111 (11) ◽  
pp. 2077-2083 ◽  
Author(s):  
Mohammad Solimannejad ◽  
Ibon Alkorta ◽  
Jose Elguero
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio ◽  
Weakly Bound ◽  
Weakly Bound Complexes
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