From 5c74435f0d6c4d2ea2a883fad4aa0134096846f4 Mon Sep 17 00:00:00 2001 From: RemDelaporteMathurin Date: Fri, 31 May 2024 14:11:25 +0200 Subject: [PATCH 1/2] added graphene and graphite data from Petucci 2013 --- .../property_database/carbon.py | 73 ++++++++++++++++++- h_transport_materials/references.bib | 16 ++++ 2 files changed, 88 insertions(+), 1 deletion(-) diff --git a/h_transport_materials/property_database/carbon.py b/h_transport_materials/property_database/carbon.py index 23a7d489..dd36ca3d 100644 --- a/h_transport_materials/property_database/carbon.py +++ b/h_transport_materials/property_database/carbon.py @@ -34,7 +34,78 @@ isotope="H", ) -properties = [causey_diffusivity, atsumi_diffusivity, atsumi_solubility] +data_T_petucci_graphite = [ + 90.0, + 100.0, + 110.0, + 125.0, + 150.0, + 175.0, + 200.0, + 250.0, + 300.0, + 350.0, + 400.0, + 450.0, + 500.0, + 550.0, + 600.0, + 650.0, + 700.0, +] * u.K +data_y_petucci_graphite = ( + [ + 2.16, + 2.97, + 3.16, + 3.56, + 4.08, + 6.10, + 10.95, + 16.96, + 25.76, + 33.61, + 38.41, + 43.77, + 60.75, + 69.45, + 82.01, + 86.16, + 89.95, + ] + * u.angstrom**2 + * u.ps**-1 +) + +petucci_diffusivity_graphite = Diffusivity( + data_T=data_T_petucci_graphite, + data_y=data_y_petucci_graphite, + source="petucci_diffusion_2013", + isotope="H", + note="graphite MD data from table III", +) + + +data_T_petucci_graphene = [40.0, 50.0, 60.0, 70.0, 80.0, 90.0, 100.0] * u.K +data_y_petucci_graphene = ( + [175.71, 385.92, 490.17, 656.99, 789.03, 849.91, 1082.79] * u.angstrom**2 * u.ps**-1 +) +petucci_diffusivity_graphene = Diffusivity( + data_T=data_T_petucci_graphene, + data_y=data_y_petucci_graphene, + source="petucci_diffusion_2013", + isotope="H", + note="graphene MD data from table III", +) + + +properties = [ + causey_diffusivity, + atsumi_diffusivity, + atsumi_solubility, + petucci_diffusivity_graphite, + petucci_diffusivity_graphene, +] for prop in properties: prop.material = htm.CARBON diff --git a/h_transport_materials/references.bib b/h_transport_materials/references.bib index 2024fee7..c2973ce7 100644 --- a/h_transport_materials/references.bib +++ b/h_transport_materials/references.bib @@ -2659,3 +2659,19 @@ @article{shimada_tritium_2019 pages = {1988--1992}, file = {ScienceDirect Snapshot:C\:\\Users\\remidm\\Zotero\\storage\\K6L4T4HI\\S0920379619304041.html:text/html}, } + +@article{petucci_diffusion_2013, + title = {Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite}, + volume = {139}, + issn = {0021-9606}, + url = {https://doi.org/10.1063/1.4813919}, + doi = {10.1063/1.4813919}, + abstract = {The diffusion of molecular hydrogen (H2) on a layer of graphene and in the interlayer space between the layers of graphite is studied using molecular dynamics computer simulations. The interatomic interactions were modeled by an Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential. Molecular statics calculations of H2 on graphene indicate binding energies ranging from 41 meV to 54 meV and migration barriers ranging from 3 meV to 12 meV. The potential energy surface of an H2 molecule on graphene, with the full relaxations of molecular hydrogen and carbon atoms is calculated. Barriers for the formation of H2 through the Langmuir-Hinshelwood mechanism are calculated. Molecular dynamics calculations of mean square displacements and average surface lifetimes of H2 on graphene at various temperatures indicate a diffusion barrier of 9.8 meV and a desorption barrier of 28.7 meV. Similar calculations for the diffusion of H2 in the interlayer space between the graphite sheets indicate high and low temperature regimes for the diffusion with barriers of 51.2 meV and 11.5 meV. Our results are compared with those of first principles.}, + number = {4}, + urldate = {2024-05-31}, + journal = {The Journal of Chemical Physics}, + author = {Petucci, Justin and LeBlond, Carl and Karimi, Majid and Vidali, Gianfranco}, + month = jul, + year = {2013}, + pages = {044706}, +} \ No newline at end of file From a660fb06c94c18b3ef93656f90e956ad0aff0d16 Mon Sep 17 00:00:00 2001 From: RemDelaporteMathurin Date: Wed, 5 Jun 2024 16:43:18 +0200 Subject: [PATCH 2/2] specified data was for H2 --- h_transport_materials/property_database/carbon.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/h_transport_materials/property_database/carbon.py b/h_transport_materials/property_database/carbon.py index dd36ca3d..9626e959 100644 --- a/h_transport_materials/property_database/carbon.py +++ b/h_transport_materials/property_database/carbon.py @@ -82,7 +82,7 @@ data_y=data_y_petucci_graphite, source="petucci_diffusion_2013", isotope="H", - note="graphite MD data from table III", + note="H2 diffusion in graphite calculated by molecular dynamics. Data from table III", ) @@ -95,7 +95,7 @@ data_y=data_y_petucci_graphene, source="petucci_diffusion_2013", isotope="H", - note="graphene MD data from table III", + note="H2 diffusion in graphene calculated by molecular dynamics. Data from table III", )