PDF Publication Title:
Text from PDF Page: 005
Nanomaterials 2020, 10, 767 5 of 15 Our phenomenological approach of calculating thermodynamic properties of silver nanoclusters/nanoparticles consisting of N atoms at temperature T = 0 K is based on the following procedure. First, the Gibbs energy of the studied nanoparticle has the two contributions mentioned in Equation (6), i.e., gtot = gref + gsur. Importantly, when evaluating the reference energy gref = N · gφ Ag of the Ag nanoparticles we put the gφ equal to the reference Gibbs energy of the bulk Ebulk (per atom), Ag here fcc Ag, which we get from ab initio calculations. All the changes, which are related to the fact, that we assess nanoparticles (and not the bulk), are included in the molar volume of the studied nanoparticles Vm and the surface stress Psur, i.e., in the surface energy term Gsur: Gsur=Psur·Vm where Psur=Gsur =3·C·σsur. (8) Vm r Two further approximations are made. First, the surface stress Psur is evaluated for each relevant surface orientation, i.e., those existing on the facets of the studied nanoparticles, from the DFT calculations of infinite planar surfaces of the bulk system—see its schematic visualization in Figure 3. It means that we use a bulk-related property, the surface stress, instead of the surface stress (or surface energy) which would be related to any actual nanoparticles (there the surfaces contain edges and vertices where individual facets meet). In our particular case of decahedral nanoparticles, which have only {111} facets, our DFT calculations were performed for the (111) surface of fcc Ag. Figure 3. A schematic visualization of a computational cell, so-called slab, used for calculations of surface energy and surface stress in fcc-structure Ag (the visualization shows a 5 × 5 multiple of the studied primitive cell within the surface plane, a side view on the left, and a top view on the right). The surface is formed by the (111) crystallographic plane (see it in the middle also visualized inside a bulk fcc structure elementary cell). The second important approximative step is related to the evaluation of the molar volume of the studied nanocluster/nanoparticle. In order to assign it to a particular decahedral nanoparticle, we put the surface stress Psur equal to a fictitious hydrostatic pressure p which would be acting on every atom of the studied nanoclusters/nanoparticles. We thus do not take into account any elastic strains and stresses which are inside of decahedral nanoparticles due to the unfilled gap of 7.35◦. Instead, we apply the surface stress to all particles as if it were a hydrostatic pressure p acting upon all atoms in the nanoparticle. For calculations of the molar volume of the particle (from the known molar volume of a bulk system) we apply the following three methods.PDF Image | Quantum-Mechanical of the Energetics of Silver Decahedron Nanoparticles
PDF Search Title:
Quantum-Mechanical of the Energetics of Silver Decahedron NanoparticlesOriginal File Name Searched:
nanomaterials-10-00767-v2.pdfDIY PDF Search: Google It | Yahoo | Bing
Turbine and System Plans CAD CAM: Special for this month, any plans are $10,000 for complete Cad/Cam blueprints. License is for one build. Try before you buy a production license. More Info
Waste Heat Power Technology: Organic Rankine Cycle uses waste heat to make electricity, shaft horsepower and cooling. More Info
All Turbine and System Products: Infinity Turbine ORD systems, turbine generator sets, build plans and more to use your waste heat from 30C to 100C. More Info
CO2 Phase Change Demonstrator: CO2 goes supercritical at 30 C. This is a experimental platform which you can use to demonstrate phase change with low heat. Includes integration area for small CO2 turbine, static generator, and more. This can also be used for a GTL Gas to Liquids experimental platform. More Info
Introducing the Infinity Turbine Products Infinity Turbine develops and builds systems for making power from waste heat. It also is working on innovative strategies for storing, making, and deploying energy. More Info
Need Strategy? Use our Consulting and analyst services Infinity Turbine LLC is pleased to announce its consulting and analyst services. We have worked in the renewable energy industry as a researcher, developing sales and markets, along with may inventions and innovations. More Info
Made in USA with Global Energy Millennial Web Engine These pages were made with the Global Energy Web PDF Engine using Filemaker (Claris) software.
Infinity Turbine Developing Spinning Disc Reactor SDR or Spinning Disc Reactors reduce processing time for liquid production of Silver Nanoparticles.
CONTACT TEL: 608-238-6001 Email: greg@infinityturbine.com (Standard Web Page)