Novel pathway and seeded polymerizations of aggregates at the thermodynamic state for an amido-anthraquinone compound

2022 ◽  
Author(s):  
Houchen Wang ◽  
Mingyue Chen ◽  
Yuanyuan Zhu ◽  
Yu Li ◽  
Han Zhang ◽  
...  
Keyword(s):  
Thermodynamic State

Monomers ungergo supramolecular polymerizations via diversified pathways conferring pathway complexity; deciphering the complexity has been an intriguing and foundamental subject of studies. In this work, a functional anthraquinone molecule with...

Determination of thermodynamic state variables of liquids from its microscopic structure using an artificial neural network

Soft Matter ◽  
2020 ◽  
Author(s):  
Ulices Que-Salinas ◽  
Pedro Ezequiel Ramirez-Gonzalez ◽  
Alexis Torres-Carbajal
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Artificial Neural Network ◽  
Distribution Function ◽  
Microscopic Structure ◽  
Machine Learning Method ◽  
Learning Method ◽  
State Variables ◽  
Thermodynamic State

In this work we implement a machine learning method to predict the thermodynamic state of a liquid using only its microscopic structure provided by the radial distribution function (RDF). The...

scholarly journals On the Geometrical Representation of Classical Statistical Mechanics

2018 ◽  
Author(s):  
Georgios C. Boulougouris
Keyword(s):  
Statistical Mechanics ◽  
Parametric Representation ◽  
Gauss Map ◽  
Inner Product ◽  
Necessary And Sufficient Condition ◽  
Thermodynamic State ◽  
Classical Statistical Mechanics ◽  
Geometrical Representation ◽  
Definition Of ◽  
Necessary And Sufficient

In this work a geometrical representation of equilibrium and near equilibrium statistical mechanics is proposed. Using a formalism consistent with the Bra-Ket notation and the definition of inner product as a Lebasque integral, we describe the macroscopic equilibrium states in classical statistical mechanics by “properly transformed probability Euclidian vectors” that point on a manifold of spherical symmetry. Furthermore, any macroscopic thermodynamic state “close” to equilibrium is described by a triplet that represent the “infinitesimal volume” of the points, the Euclidian probability vector at equilibrium that points on a hypersphere of equilibrium thermodynamic state and a Euclidian vector a vector on the tangent bundle of the hypersphere. The necessary and sufficient condition for such representation is expressed as an invertibility condition on the proposed transformation. Finally, the relation of the proposed geometric representation, to similar approaches introduced under the context of differential geometry, information geometry, and finally the Ruppeiner and the Weinhold geometries, is discussed. It turns out that in the case of thermodynamic equilibrium, the proposed representation can be considered as a Gauss map of a parametric representation of statistical mechanics.

scholarly journals Hamiltonian Thermodynamics

2020 ◽  
Vol 16 (4) ◽  
pp. 557-580
Author(s):  
S.A. Rashkovskiy ◽  
Keyword(s):  
Free Energy ◽  
Hamiltonian Systems ◽  
Thermal Energy ◽  
Helmholtz Free Energy ◽  
Random Processes ◽  
Carnot Cycle ◽  
Thermodynamic Process ◽  
Thermodynamic Cycles ◽  
Thermodynamic State ◽  
Laws Of Thermodynamics

It is believed that thermodynamic laws are associated with random processes occurring in the system and, therefore, deterministic mechanical systems cannot be described within the framework of the thermodynamic approach. In this paper, we show that thermodynamics (or, more precisely, a thermodynamically-like description) can be constructed even for deterministic Hamiltonian systems, for example, systems with only one degree of freedom. We show that for such systems it is possible to introduce analogs of thermal energy, temperature, entropy, Helmholtz free energy, etc., which are related to each other by the usual thermodynamic relations. For the Hamiltonian systems considered, the first and second laws of thermodynamics are rigorously derived, which have the same form as in ordinary (molecular) thermodynamics. It is shown that for Hamiltonian systems it is possible to introduce the concepts of a thermodynamic state, a thermodynamic process, and thermodynamic cycles, in particular, the Carnot cycle, which are described by the same relations as their usual thermodynamic analogs.

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