FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2342510068> ?p ?o ?g. }

• W2342510068 endingPage "142" @default.
• W2342510068 startingPage "39" @default.
• W2342510068 abstract "The theoretical evalutation of single-ion solvation free energies, as well as of corresponding derivative thermodynamic solvation parameters, relies on models involving three different levels of resolution: (i) continuum-electrostatics calculations; (ii) classical atomistic simulations; (iii) quantum-mechanical computations. Chapter 3 introduces these three types of modeling approaches, and provides a summary of their strengths and shortcomings. On the low-resolution end, continuum-electrostatics calculations, inspired from the Born model, typically describe the ion as a rigid non-polarizable sphere and the solvent as a continuous medium of infinite extent, linear dielectric response, and homogeneous permittivity. These approaches have a long history and the merit of providing a simple and qualitatively correct framework for intuitive reasoning. However, they neglect the microscopic structure of the solvent molecules and the specific details of ion-solvent interactions, and rely on the ill-defined concept of an ionic radius. In the middle-resolution range, classical atomistic simulations describe the ion in solution as a system of classical point particles (atoms) interacting according to an empirically designed and calibrated potential energy function, called a force field. These methods should in principle be more accurate than continuum-electrostatics approaches, by accounting for the microscopic structure of the solvent molecules. However, in contrast to the latter methods, the averaging over solvent configurations must be carried out explicitly and the considered system is now of finite extent, e.g. liquid droplet or periodic computational box. The latter difference introduces serious methodological issues regarding the choice of boundary conditions, the approximate treatment of electrostatic interactions, and the evaluation of electric potentials based on the sampled configurations. The third issue appears in particular in the form of puzzling inconsistencies affecting the results of calculations involving slightly different potential-evaluation schemes. The origin of these inconsistencies is analyzed in more detail in Chapters 4, 6 and 7. The results of atomistic simulations also depend on the choice of ion-solvent van der Waals interaction parameters, which can be viewed as representing the atomistic analog of the ionic radius of continuum-electrostatics calculations, and suffer from a similar kind of ambiguity. Finally, on the high-resolution end, quantum-mechanical computations describe the ion in solution as a many-particle system characterized by a wavefunction obeying the Schrodinger equation, given a Hamiltonian encompassing Coulombic interactions between all the elementary particles involved. As first-principles approaches, these methods have a bright future and promise to enable the calculation of experimentally-elusive quantities H,svt, H,svt and χsvt based on the most accurate physical model available nowadays, without relying on the specification of ambiguous quantities such as ionic radii or ion-solvent van der Waals interaction parameters. Unfortunately, they have the major shortcoming of being computationally expensive, which results in practice nowadays in severe restrictions concerning the system size, configurational sampling, basis-set size, and treatment of electron correlation." @default.
• W2342510068 created "2016-06-24" @default.
• W2342510068 creator A5005181934 @default.
• W2342510068 creator A5082542261 @default.
• W2342510068 date "2011-04-20" @default.
• W2342510068 modified "2023-09-26" @default.
• W2342510068 title "Chapter 3. Fundamental Theoretical Problems" @default.
• W2342510068 doi "https://doi.org/10.1039/9781849732222-00039" @default.
• W2342510068 hasPublicationYear "2011" @default.
• W2342510068 type Work @default.
• W2342510068 sameAs 2342510068 @default.
• W2342510068 citedByCount "0" @default.
• W2342510068 crossrefType "book-chapter" @default.
• W2342510068 hasAuthorship W2342510068A5005181934 @default.
• W2342510068 hasAuthorship W2342510068A5082542261 @default.
• W2342510068 hasConcept C112675119 @default.
• W2342510068 hasConcept C117626034 @default.
• W2342510068 hasConcept C121332964 @default.
• W2342510068 hasConcept C121864883 @default.
• W2342510068 hasConcept C139287275 @default.
• W2342510068 hasConcept C145148216 @default.
• W2342510068 hasConcept C147597530 @default.
• W2342510068 hasConcept C148093993 @default.
• W2342510068 hasConcept C175749648 @default.
• W2342510068 hasConcept C182310444 @default.
• W2342510068 hasConcept C185592680 @default.
• W2342510068 hasConcept C2779455329 @default.
• W2342510068 hasConcept C32909587 @default.
• W2342510068 hasConcept C62520636 @default.
• W2342510068 hasConcept C74650414 @default.
• W2342510068 hasConceptScore W2342510068C112675119 @default.
• W2342510068 hasConceptScore W2342510068C117626034 @default.
• W2342510068 hasConceptScore W2342510068C121332964 @default.
• W2342510068 hasConceptScore W2342510068C121864883 @default.
• W2342510068 hasConceptScore W2342510068C139287275 @default.
• W2342510068 hasConceptScore W2342510068C145148216 @default.
• W2342510068 hasConceptScore W2342510068C147597530 @default.
• W2342510068 hasConceptScore W2342510068C148093993 @default.
• W2342510068 hasConceptScore W2342510068C175749648 @default.
• W2342510068 hasConceptScore W2342510068C182310444 @default.
• W2342510068 hasConceptScore W2342510068C185592680 @default.
• W2342510068 hasConceptScore W2342510068C2779455329 @default.
• W2342510068 hasConceptScore W2342510068C32909587 @default.
• W2342510068 hasConceptScore W2342510068C62520636 @default.
• W2342510068 hasConceptScore W2342510068C74650414 @default.
• W2342510068 hasLocation W23425100681 @default.
• W2342510068 hasOpenAccess W2342510068 @default.
• W2342510068 hasPrimaryLocation W23425100681 @default.
• W2342510068 hasRelatedWork W1972968893 @default.
• W2342510068 hasRelatedWork W1978913143 @default.
• W2342510068 hasRelatedWork W1997613999 @default.
• W2342510068 hasRelatedWork W2002059574 @default.
• W2342510068 hasRelatedWork W2017356628 @default.
• W2342510068 hasRelatedWork W2021601097 @default.
• W2342510068 hasRelatedWork W2028355475 @default.
• W2342510068 hasRelatedWork W2041826933 @default.
• W2342510068 hasRelatedWork W2044874985 @default.
• W2342510068 hasRelatedWork W2084324030 @default.
• W2342510068 hasRelatedWork W2085586521 @default.
• W2342510068 hasRelatedWork W2131562897 @default.
• W2342510068 hasRelatedWork W2184993151 @default.
• W2342510068 hasRelatedWork W2347003190 @default.
• W2342510068 hasRelatedWork W2399780462 @default.
• W2342510068 hasRelatedWork W2550163197 @default.
• W2342510068 hasRelatedWork W2601763297 @default.
• W2342510068 hasRelatedWork W2734366039 @default.
• W2342510068 hasRelatedWork W2897017326 @default.
• W2342510068 hasRelatedWork W3098280297 @default.
• W2342510068 isParatext "false" @default.
• W2342510068 isRetracted "false" @default.
• W2342510068 magId "2342510068" @default.
• W2342510068 workType "book-chapter" @default.