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  • Registered groups in the Register of Research Structures of the Universitat de València - (REIUV)

Computational Neuromorphic Chemistry - CNC

Reference of the Group:

GIUV2024-599

 
Description of research activity:
In this group we develop efficient theoretical methodologies for the design and improvement of neuromorphic systems. From the material analysis, we aim to obtain reliable criteria to procure new proposals for neural applications. The main idea is to use a multiscale approach where each theoretical step is built upon the results obtained in the previous step, along with successive increase of the size of the problem. From a chemical perspective, understanding the mechanisms that govern the neuromorphic memristive behavior in molecular composites is mandatory to design and build robust and energy efficient compounds. In addition, we aim the determine the interfacial molecular effects that can occur between the molecular composite and the metallic electrodes. The type of calculations developed in the group are: - Quantum atomistic calculations: where the electronic properties of the individual atoms conforming the molecular system are explicitly considered in the calculation (menor de 500 atoms). - Molecular dynamics, where the electrons and orbitals are bypassed, and the atoms are simulated using effective forces and strings on non-reactive spheres. In this approximation, the size...In this group we develop efficient theoretical methodologies for the design and improvement of neuromorphic systems. From the material analysis, we aim to obtain reliable criteria to procure new proposals for neural applications. The main idea is to use a multiscale approach where each theoretical step is built upon the results obtained in the previous step, along with successive increase of the size of the problem. From a chemical perspective, understanding the mechanisms that govern the neuromorphic memristive behavior in molecular composites is mandatory to design and build robust and energy efficient compounds. In addition, we aim the determine the interfacial molecular effects that can occur between the molecular composite and the metallic electrodes. The type of calculations developed in the group are: - Quantum atomistic calculations: where the electronic properties of the individual atoms conforming the molecular system are explicitly considered in the calculation (menor de 500 atoms). - Molecular dynamics, where the electrons and orbitals are bypassed, and the atoms are simulated using effective forces and strings on non-reactive spheres. In this approximation, the size of the calculation is increased up to tens of thousands of atoms. - Coarse-Grained approach (CG), where the atoms are grouped into 'pseudo-atoms' where the fine structure is hidden, and the most important point is the macromolecular accommodation to the application of external stimuli or to the presence of other ensembles. This approach allows us to both increase the number of active participants in the memristive behavior and introduce the timescale with low-cost calculations (up to 106 atoms). - Effective Semiempirical methods us to predict the macroscopic memristive behavior by using the parameterized molecular features of the material obtained in all the previous levels.
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Web:

https://www.icmol.es/

 
Scientific-technical goals:
  • To adjust the different levels of calculation for each particular property by defining the relation and flow of parameters. (Multiscale set-up)
  • To offer detailed atomistic information about electronic and chemical structure of the molecular elements forming the memristive material.
  • To understand and energetically parameterize polymer oligo-structures to build force fields capable of being transferred to a Coarse-Grained level.
  • To evaluate theoretically the mesoscale description of the memristive materials based on polymer-salt composites.
  • To implement different semiempirical methodologies into an effective model to predict and design molecular memristivity.
  • To understand precisely the underlying physics of organic/inorganic interfacial states and to propose innovative and pragmatic ways of engineering them from the theoretical perspective.
 
Research lines:
  • Theoretical Research on Molecular Chemistry.Development of quantum chemical models to simulate, understand and manipulate the physical properties of materials based on their molecular structure.
 
Group members:
Name Nature of participation Entity Description
SALVADOR JOSE CARDONA SERRADirectorUniversitat de València
 
CNAE:
  • -