Using continuum approaches and a simplified model for the diffuse layer, a rigorous procedure to model the combined effects of electrostatic and chemical potentials  is derived.


O. Andreussi, N. Hörmann, and N. Marzari, “Gran Canonical Simulations of Electrochemical Interfaces in Implicit Solvation Models ”, J. Chem. Phys.150, 041730 (2019); https://doi.org/10.1063/1.5054580 

A hierarchy of continuum models of the electrochemical diffuse layer is introduced.


F. Nattino, M. Truscott, N. Marzari, and O. Andreussi, “Continuum Models of the Electrochemical Diffuse Layer in Electronic-Structure Calculations”, J. Chem. Phys. 150, 041722 (2019); https://doi.org/10.1063/1.5054588​

ENVIRON 1.1 is released!


This research is currently supported by PASC, Platform for Advanced Scientific Computing and by MARVEL, a National Centre for Competence in Research

A new definition of continuum interfaces that allows the interface to readjust automatically to different charge states of the solute


M. Truscott and O. Andreussi, “Field-Aware Interfaces in Continuum Solvation”, J. Phys. Chem. B https://dx.doi.org/10.1021/acs.jpcb.9b01363

The new minor release of Environ, version 1.1, is now available for download. Environ 1.1 features some minor methodological and implementation upgrades, in particular:

  • Confining potential
  • Non linear Poisson-Boltzmann solvers
  • Analytic 1D Poisson-Boltzmann corrections


A non-local correction to continuum interfaces, able to automatically remove spurious regions of continuum environment.


O. Andreussi, N. Hörmann, F. Nattino, G. Fisicaro, S. Goedecker, and N. Marzari, “Solvent-Aware Interfaces in Continuum Solvation”, J. Chem. Theory Comput. 15 (3), 1996–2009 (2019) https://dx.doi.org/10.1021/acs.jctc.8b01174.

News

A module to handle environment effects in

first-principles quantum-mechanical simulations


Environ

2018 Editors' Pick!

Open Access in 2019