Matches in SemOpenAlex for { <https://semopenalex.org/work/W4364383042> ?p ?o ?g. }
Showing items 1 to 53 of
53
with 100 items per page.
- W4364383042 abstract "The steepest-entropy-ascent quantum thermodynamic (SEAQT) framework is utilized to study the effects of temperature on polymer brushes. The brushes are represented by a discrete energy spectrum and energy degeneracies obtained through the Replica-Exchange Wang-Landau algorithm. The SEAQT equation of motion is applied to the energy landscape to establish a unique kinetic path from an initial thermodynamic state to a stable equilibrium state. The kinetic path describes the brush's evolution in state space as it interacts with a thermal reservoir. The predicted occupation probabilities along the kinetic path are used to determine expected thermodynamic and structural properties. The brush density of a polystyrene brush in cyclohexane solvent is predicted using the equation of motion and demonstrates qualitative agreement with experimental density profiles. The Flory-Huggins parameter chosen to describe brush-solvent interactions affects the solvent distribution in the brush but has minimal impact on the brush density. Three types of non-equilibrium kinetic paths are considered, i.e., a heating path, a cooling path, and a heating-cooling path, differing in their entropy production, with properties such as tortuosity, radius of gyration, brush density, solvent density, and brush chain conformations calculated for each path." @default.
- W4364383042 created "2023-04-12" @default.
- W4364383042 creator A5019358366 @default.
- W4364383042 creator A5023542862 @default.
- W4364383042 creator A5068984879 @default.
- W4364383042 date "2023-04-08" @default.
- W4364383042 modified "2023-09-27" @default.
- W4364383042 title "Predicting Polymer Brush Behavior in Solvents using the Steepest-Entropy-Ascent Quantum Thermodynamic Framework" @default.
- W4364383042 doi "https://doi.org/10.48550/arxiv.2304.04105" @default.
- W4364383042 hasPublicationYear "2023" @default.
- W4364383042 type Work @default.
- W4364383042 citedByCount "0" @default.
- W4364383042 crossrefType "posted-content" @default.
- W4364383042 hasAuthorship W4364383042A5019358366 @default.
- W4364383042 hasAuthorship W4364383042A5023542862 @default.
- W4364383042 hasAuthorship W4364383042A5068984879 @default.
- W4364383042 hasBestOaLocation W43643830421 @default.
- W4364383042 hasConcept C106301342 @default.
- W4364383042 hasConcept C121332964 @default.
- W4364383042 hasConcept C131157278 @default.
- W4364383042 hasConcept C135889238 @default.
- W4364383042 hasConcept C159985019 @default.
- W4364383042 hasConcept C16108499 @default.
- W4364383042 hasConcept C185592680 @default.
- W4364383042 hasConcept C192562407 @default.
- W4364383042 hasConcept C74650414 @default.
- W4364383042 hasConcept C97355855 @default.
- W4364383042 hasConceptScore W4364383042C106301342 @default.
- W4364383042 hasConceptScore W4364383042C121332964 @default.
- W4364383042 hasConceptScore W4364383042C131157278 @default.
- W4364383042 hasConceptScore W4364383042C135889238 @default.
- W4364383042 hasConceptScore W4364383042C159985019 @default.
- W4364383042 hasConceptScore W4364383042C16108499 @default.
- W4364383042 hasConceptScore W4364383042C185592680 @default.
- W4364383042 hasConceptScore W4364383042C192562407 @default.
- W4364383042 hasConceptScore W4364383042C74650414 @default.
- W4364383042 hasConceptScore W4364383042C97355855 @default.
- W4364383042 hasLocation W43643830421 @default.
- W4364383042 hasOpenAccess W4364383042 @default.
- W4364383042 hasPrimaryLocation W43643830421 @default.
- W4364383042 hasRelatedWork W1983013534 @default.
- W4364383042 hasRelatedWork W1990001744 @default.
- W4364383042 hasRelatedWork W2012013622 @default.
- W4364383042 hasRelatedWork W2062777006 @default.
- W4364383042 hasRelatedWork W2089249853 @default.
- W4364383042 hasRelatedWork W2167420618 @default.
- W4364383042 hasRelatedWork W2742501573 @default.
- W4364383042 hasRelatedWork W2802624742 @default.
- W4364383042 hasRelatedWork W2963155789 @default.
- W4364383042 hasRelatedWork W4241322247 @default.
- W4364383042 isParatext "false" @default.
- W4364383042 isRetracted "false" @default.
- W4364383042 workType "article" @default.