rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Entropies of Condensed Phases and Complex Systems
    sub title: A First Principles Approach
  name:
    name part: Spickermann, Christian.
    role:
      role term: creator
    role:
      role term: author.
  name:
    name part: SpringerLink (Online service)
  type of resource: text
  origin info:
    place:
      place term: gw
    date issued: 2011
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: electronic
    form: electronic resource
    reformatting quality: access
    form: remote
    extent: XVI, 225 p. online resource.
  abstract: Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be predicted to a good level of precision with this ideal gas approach, calculating the entropy contribution to the free energy is problematic, especially as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features. The foundations are then laid for the development of approaches suitable for calculation of condensed phase entropies on the basis of well-established quantum chemical methods. The main emphasis of this work is on realistic systems in solution, which is the most important environment for chemical synthesis. The presented results demonstrate how isolated molecular concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches.
  table of contents: Introduction -- From atomistic calculations to thermodynamic quantities -- Assessment of the rigid rotor harmonic oscillator model at increased -- Densities -- Liquid phase thermodynamics from the quantum cluster equilibrium -- model -- Phase transitions -- Outlook.
  note: by Christian Spickermann.
  subject:
    topic: Chemistry
  subject:
    topic: Chemometrics
  subject:
    topic: Chemistry, Physical and theoretical
  subject:
    topic: Thermodynamics
  subject:
    topic: Statistical physics
  subject:
    topic: Dynamical systems
  subject:
    topic: Chemistry
  subject:
    topic: Theoretical and Computational Chemistry
  subject:
    topic: Statistical Physics, Dynamical Systems and Complexity
  subject:
    topic: Thermodynamics
  subject:
    topic: Math. Applications in Chemistry
  classification: QD450-801
  classification: 541.2
  related item:
    title info:
      title: Springer eBooks
  related item:
    title info:
      title: Springer Theses
  identifier: 9783642157363
  identifier: http://dx.doi.org/10.1007/978-3-642-15736-3
  record info:
    record creation date: 110117
    record change date: 20151204154653.0
    record identifier: 978-3-642-15736-3