From 38142ccfaf99c2c793f9b1f500d1feb37894ac41 Mon Sep 17 00:00:00 2001 From: Evan Walter Clark Spotte-Smith Date: Sun, 25 Jun 2023 17:45:41 -0700 Subject: [PATCH 01/13] Prepping for paper --- .github/workflows/draft-pdf.yml | 23 +++++ codemeta.json | 58 +++++++++++++ generate | 146 ++++++++++++++++++++++++++++++++ paper/paper.bib | 74 ++++++++++++++++ paper/paper.md | 84 ++++++++++++++++++ 5 files changed, 385 insertions(+) create mode 100644 .github/workflows/draft-pdf.yml create mode 100644 codemeta.json create mode 100755 generate create mode 100644 paper/paper.bib create mode 100644 paper/paper.md diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml new file mode 100644 index 0000000..6563593 --- /dev/null +++ b/.github/workflows/draft-pdf.yml @@ -0,0 +1,23 @@ +on: [push] + +jobs: + paper: + runs-on: ubuntu-latest + name: Paper Draft + steps: + - name: Checkout + uses: actions/checkout@v3 + - name: Build draft PDF + uses: openjournals/openjournals-draft-action@master + with: + journal: joss + # This should be the path to the paper within your repo. + paper-path: paper/paper.md + - name: Upload + uses: actions/upload-artifact@v1 + with: + name: paper + # This is the output path where Pandoc will write the compiled + # PDF. Note, this should be the same directory as the input + # paper.md + path: paper/paper.pdf \ No newline at end of file diff --git a/codemeta.json b/codemeta.json new file mode 100644 index 0000000..3fa9e72 --- /dev/null +++ b/codemeta.json @@ -0,0 +1,58 @@ +{ + "@context": "https://raw.githubusercontent.com/codemeta/codemeta/master/codemeta.jsonld", + "@type": "Code", + "author": [ + { + "@id": "https://orcid.org/0000-0002-6408-1255", + "@type": "Person", + "email": "laura.r.zichi@gmail.com", + "name": "Laura Zichi", + "affiliation": "University of Michigan - Ann Arbor; Lawrence Berkeley National Laboratory" + }, + { + "@id": "https://orcid.org/0000-0002-6408-1255", + "@type": "Person", + "email": "danielbarter@gmail.com", + "name": "Daniel Barter", + "affiliation": "Lawrence Berkeley National Laboratory" + }, + { + "@id": "https://orcid.org/0000-0002-6408-1255", + "@type": "Person", + "email": "esivonxay@lbl.gov", + "name": "Eric Sivonxay", + "affiliation": "Lawrence Berkeley National Laboratory" + }, + { + "@id": "https://orcid.org/0000-0003-1554-197X", + "@type": "Person", + "email": "espottesmith@gmail.com", + "name": "Evan Walter Clark Spotte-Smith", + "affiliation": "Lawrence Berkeley National Laboratory; Univeristy of California - Berkeley" + }, + { + "@id": "https://orcid.org/0000-0003-2495-5509", + "@type": "Person", + "email": "kapersson@lbl.gov", + "name": "Kristin Aslaug Persson", + "affiliation": "Lawrence Berkeley National Laboratory; Univeristy of California - Berkeley" + }, + { + "@id": "https://orcid.org/0000-0003-3132-3032", + "@type": "Person", + "email": "smblau@lbl.gov", + "name": "Samuel M. Blau", + "affiliation": "Lawrence Berkeley National Laboratory" + } + ], + "identifier": "", + "codeRepository": "https://github.com/blauGroup/rnmc", + "datePublished": "2023-06-25", + "dateModified": "2023-06-25", + "dateCreated": "2023-06-25", + "description": "A core high-performance kinetic Monte Carlo (kMC) implementation designed for large reaction networks, with submodules for simulations of various types of physical and chemical systems.", + "keywords": "Python, C++, chemical dynamics, kinetic Monte Carlo", + "license": "UC Regents / LBNL", + "title": "RNMC", + "version": "v1.0.0" +} \ No newline at end of file diff --git a/generate b/generate new file mode 100755 index 0000000..768139d --- /dev/null +++ b/generate @@ -0,0 +1,146 @@ +#!/usr/bin/ruby + +# For an OO language, this is distinctly procedural. Should probably fix that. +require 'json' + +details = Hash.new({}) + +capture_params = [ + { :name => "title", :message => "Enter project name." }, + { :name => "url", :message => "Enter the URL of the project repository." }, + { :name => "description", :message => "Enter the (short) project description." }, + { :name => "license", :message => "Enter the license this software shared under. (hit enter to skip)\nFor example MIT, BSD, GPL v3.0, Apache 2.0" }, + { :name => "doi", :message => "Enter the DOI of the archived version of this code. (hit enter to skip)\nFor example http://dx.doi.org/10.6084/m9.figshare.828487" }, + { :name => "keywords", :message => "Enter keywords that should be associated with this project (hit enter to skip)\nComma-separated, for example: turkey, chicken, pot pie" }, + { :name => "version", :message => "Enter the version of your software (hit enter to skip)\nSEMVER preferred: http://semver.org e.g. v1.0.0" } +] + +puts "I'm going to try and help you prepare some things for your JOSS submission" +puts "If all goes well then we'll have a nice codemeta.json file soon..." +puts "" +puts "************************************" +puts "* First, some basic details *" +puts "************************************" +puts "" + +# Loop through the desired captures and print out for clarity +capture_params.each do |param| + puts param[:message] + print "> " + input = gets + + details[param[:name]] = input.chomp + + puts "" + puts "OK, your project has #{param[:name]}: #{input}" + puts "" +end + +puts "" +puts "************************************" +puts "* Experimental stuff *" +puts "************************************" +puts "" + +puts "Would you like me to try and build a list of authors for you?" +puts "(You need to be running this script in a git repository for this to work)" +print "> (Y/N)" +answer = gets.chomp + +case answer.downcase +when "y", "yes" + + # Use git shortlog to extract a list of author names and commit counts. + # Note we don't extract emails here as there's often different emails for + # each user. Instead we capture emails at the end. + + git_log = `git shortlog --summary --numbered --no-merges` + + # ["252\tMichael Jackson", "151\tMC Hammer"] + authors_and_counts = git_log.split("\n").map(&:strip) + + authors_and_counts.each do |author_count| + count, author = author_count.split("\t").map(&:strip) + + puts "Looks like #{author} made #{count} commits" + puts "Add them to the output?" + print "> (Y/N)" + answer = gets.chomp + + # If a user chooses to add this author to the output then we ask for some + # additional information including their email, ORCID and affiliation. + case answer.downcase + when "y", "yes" + puts "What is #{author}'s email address? (hit enter to skip)" + print "> " + email = gets.chomp + + puts "What is #{author}'s ORCID? (hit enter to skip)" + puts "For example: http://orcid.org/0000-0000-0000-0000" + print "> " + orcid = gets.chomp + + puts "What is #{author}'s affiliation? (hit enter to skip)" + print "> " + affiliation = gets.chomp + + + details['authors'].merge!(author => { 'commits' => count, + 'email' => email, + 'orcid' => orcid, + 'affiliation' => affiliation }) + + when "n", "no" + puts "OK boss..." + puts "" + end + end +when "n", "no" + puts "OK boss..." + puts "" +end + +puts "Reticulating splines" + +5.times do + print "." + sleep 0.5 +end + +puts "" +puts "Generating some JSON goodness..." + +# TODO: work out how to use some kind of JSON template here. +# Build the output list of authors from the inputs we've collected. +output_authors = [] + +details['authors'].each do |author_name, values| + entry = { + "@id" => values['orcid'], + "@type" => "Person", + "email" => values['email'], + "name" => author_name, + "affiliation" => values['affiliation'] + } + output_authors << entry +end + +# TODO: this is currently a static template (written out here). It would be good +# to do something smarter here. +output = { + "@context" => "https://raw.githubusercontent.com/codemeta/codemeta/master/codemeta.jsonld", + "@type" => "Code", + "author" => output_authors, + "identifier" => details['doi'], + "codeRepository" => details['url'], + "datePublished" => Time.now.strftime("%Y-%m-%d"), + "dateModified" => Time.now.strftime("%Y-%m-%d"), + "dateCreated" => Time.now.strftime("%Y-%m-%d"), + "description" => details['description'], + "keywords" => details['keywords'], + "license" => details['license'], + "title" => details['title'], + "version" => details['version'] +} + +File.open('codemeta.json', 'w') {|f| f.write(JSON.pretty_generate(output)) } \ No newline at end of file diff --git a/paper/paper.bib b/paper/paper.bib new file mode 100644 index 0000000..30b7518 --- /dev/null +++ b/paper/paper.bib @@ -0,0 +1,74 @@ +@article{marcus1965theory, + title={On the theory of electron-transfer reactions. VI. Unified treatment for homogeneous and electrode reactions}, + author={Marcus, Rudolph A}, + journal={The Journal of Chemical Physics}, + volume={43}, + number={2}, + pages={679--701}, + year={1965}, + publisher={American Institute of Physics} +} + +@article{gillespie1977exact, + title={Exact stochastic simulation of coupled chemical reactions}, + author={Gillespie, Daniel T}, + journal={The journal of physical chemistry}, + volume={81}, + number={25}, + pages={2340--2361}, + year={1977}, + publisher={ACS Publications} +} + +@techreport{garcia2009crossing, + title={Crossing the mesoscale no-mans land via parallel kinetic Monte Carlo.}, + author={Garcia Cardona, Cristina and Wagner, Gregory John and Tikare, Veena and Holm, Elizabeth Ann and Plimpton, Steven James and Thompson, Aidan Patrick and Slepoy, Alexander and Zhou, Xiao Wang and Battaile, Corbett Chandler and Chandross, Michael Evan}, + year={2009}, + institution={Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA} +} + +@article{hoffmann2014kmos, + title={kmos: A lattice kinetic Monte Carlo framework}, + author={Hoffmann, Max J and Matera, Sebastian and Reuter, Karsten}, + journal={Computer Physics Communications}, + volume={185}, + number={7}, + pages={2138--2150}, + year={2014}, + publisher={Elsevier} +} + +@book{newman2021electrochemical, + title={Electrochemical systems}, + author={Newman, John and Balsara, Nitash P}, + year={2021}, + publisher={John Wiley \& Sons} +} + + +@article{spotte2022toward, + title={Toward a Mechanistic Model of Solid--Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries}, + author={Spotte-Smith, Evan Walter Clark and Kam, Ronald L and Barter, Daniel and Xie, Xiaowei and Hou, Tingzheng and Dwaraknath, Shyam and Blau, Samuel M and Persson, Kristin A}, + journal={ACS Energy Letters}, + volume={7}, + number={4}, + pages={1446--1453}, + year={2022}, + publisher={ACS Publications} +} + +@article{barter2023predictive, + title={Predictive stochastic analysis of massive filter-based electrochemical reaction networks}, + author={Barter, Daniel and Spotte-Smith, Evan Walter Clark and Redkar, Nikita S and Khanwale, Aniruddh and Dwaraknath, Shyam and Persson, Kristin A and Blau, Samuel M}, + journal={Digital Discovery}, + year={2023}, + publisher={Royal Society of Chemistry} +} + +@article{spotte2023chemical, + title={Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries}, + author={Spotte-Smith, Evan Walter Clark and Blau, Samuel M and Barter, Daniel and Leon, Noel J and Hahn, Nathan T and Redkar, Nikita S and Zavadil, Kevin R and Liao, Chen and Persson, Kristin A}, + journal={Journal of the American Chemical Society}, + year={2023}, + publisher={ACS Publications} +} diff --git a/paper/paper.md b/paper/paper.md new file mode 100644 index 0000000..baf4126 --- /dev/null +++ b/paper/paper.md @@ -0,0 +1,84 @@ +-- +title: 'RNMC: kinetic Monte Carlo implementations for complex reaction networks' +tags: + - Python + - C++ + - chemical dynamics + - kinetic Monte Carlo +authors: + - name: Laura Zichi + equal-contrib: true + corresponding: false + affiliation: 1,2 + - name: Daniel Barter + corresponding: false + equal-contrib: true + affiliation: 3 + - name: Eric Sivonxay + corresponding: false + equal-contrib: true + affiliation: 3 + - name: Evan Spotte-Smith + corresponding: false + affiliation: 1,4 + - name: Rohith Srinivaas M + corresponding: false + affiliation: 1,4 + - name: Kristin Persson + corresponding: true + affiliation: 4, 5 + - name: Sam Blau + corresponding: true + affiliation: 3 + +affiliations: + - name: Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA 94720 + index: 1 + - name: Department of Physics, University of Michigan - Ann Arbor, Ann Arbor, MI, USA 48109 + index: 2 + - name: Energy Storage and Distributed Resources, Lawrence Berkeley National Laboratory, Berkeley, CA USA 94720 + index: 3 + - name: Department of Materials Science and Engineering, University of California - Berkeley, CA, USA 94720 + index: 4 + - name: Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA 94720 + index: 5 + +date: 30 June 2023 +bibliography: paper.bib + + +# Summary + +Macroscopic chemical and physical phenomena are driven by microscopic interactions at the atomic and molecular scales. +In order to capture complex processes with high fidelity, simulation methods that bridge disparate time and length scales are needed. +While techniques like molecular dynamics and ab initio simulations capture dynamics and reactivity at high resolution, they cannot be used beyond relatively short time scales (picoseconds to nanoseconds). +The kinetic Monte Carlo (kMC) algorithm bridges length and time scales across several orders of magnitude, while retaining relevant microscopic resoluton, rendering it a powerful and flexible tool. + +`RNMC` is an easy-to-use, high-performance kMC simulation framework that enables modeling of complex systems that are inaccessible with current methods. +It consists of a core module defining the common features of kMC algorithms including an implementation of the Gillespie algorithm [@gillespie1977exact], input/output operations based on SQLite databases, threading logic for parallel execution, and dependency graphs for efficient propensity updates. +In addition, there are currently three modules defining kMC implementations for different domains. +The `GMC` (Gillespie Monte Carlo) module enables simulations of reaction networks in a homogeneous (well-mixed) environment. +The `NPMC` (Nano Particle Monte Carlo) module enables simulation of dynamics in nanoparticles with 3D statistical field theory and supports one- and two-site interactions. +Finally, the `LGMC` (Lattice Gillespie Monte Carlo) module is designed for simulations of multi-phase systems (especially at solid-fluid interfaces) where chemical and electrochemical reactions can occur between a lattice region and a homogeneous region. +We have designed `RNMC` to be easily extensible, enabling users to add additional kMC modules for other diverse chemical and physical systems. + + +# Statement of need + +`RNMC` was designed to address several critical gaps in available open-source kMC simulations (e.g. the Stochastic Parallel PARticle Kinetic Simulator or `SPPARKS`[@garcia2009crossing] and `kmos`).[@hoffmann2014kmos] +In particular, previously developed kMC codes are not well designed for large reaction networks and typically aim to simulate a small set of relatively simple systems (e.g. well-mixed fluids, crystal lattices, or static two-dimensional surfaces). +The module `GMC` can easily scale to hundreds of millions of reactions, as we have demonstrated in prior works on Li-ion and Mg-ion batteries.[@spotte2022toward; @barter2023predictive; @spotte2023chemical]. +`NPMC` provides a 3D kMC simulation on a lattice that is specifically designed to model complex interactions in nanocrystals. +Finally, most available kMC implementations cannot easily simulate multi-phase systems or electrochemical processes. +The `LGMC` module overcomes these restrictions and can simulate both coupled reactions between homogeneous and lattice regions with electrochemical reactions based on Marcus[@marcus1965theory] or Butler-Volmer kinetics.[@newman2021electrochemical] +`RNMC` offers a high-performance kMC implementation and specifically enables exciting opportunities for dynamical modeling of previously inaccessible domains. + + +# Acknowledgements + +This project was intellectually led by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy Contract No. DE-AC02-05CH11231. +E.W.C.S.-S. was supported by the Kavli Energy NanoScience Institute Philomathia Graduate Student Fellowship. +Additional support came from the Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. +This code was developed and tested using computational resources provided by the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility under Contract No. DE-AC02-05CH11231, the Eagle and Swift HPC systems at the National Renewable Energy Laboratory (NREL), and the Lawrencium HPC cluster at Lawrence Berkeley National Laboratory. + +# References From eea7afe7844a4821e093da084305132672c957f8 Mon Sep 17 00:00:00 2001 From: Evan Walter Clark Spotte-Smith Date: Sun, 25 Jun 2023 17:50:31 -0700 Subject: [PATCH 02/13] As usual, fighting Github Actions --- codemeta.json | 2 +- paper/paper.bib | 1 - paper/paper.md | 2 +- 3 files changed, 2 insertions(+), 3 deletions(-) diff --git a/codemeta.json b/codemeta.json index 3fa9e72..f38225a 100644 --- a/codemeta.json +++ b/codemeta.json @@ -3,7 +3,7 @@ "@type": "Code", "author": [ { - "@id": "https://orcid.org/0000-0002-6408-1255", + "@id": "https://orcid.org/0000-0003-3897-3097", "@type": "Person", "email": "laura.r.zichi@gmail.com", "name": "Laura Zichi", diff --git a/paper/paper.bib b/paper/paper.bib index 30b7518..5ea34fb 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -45,7 +45,6 @@ @book{newman2021electrochemical publisher={John Wiley \& Sons} } - @article{spotte2022toward, title={Toward a Mechanistic Model of Solid--Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries}, author={Spotte-Smith, Evan Walter Clark and Kam, Ronald L and Barter, Daniel and Xie, Xiaowei and Hou, Tingzheng and Dwaraknath, Shyam and Blau, Samuel M and Persson, Kristin A}, diff --git a/paper/paper.md b/paper/paper.md index baf4126..b4446be 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -44,7 +44,7 @@ affiliations: index: 5 date: 30 June 2023 -bibliography: paper.bib +bibliography: paper/paper.bib # Summary From 92b522f7eb4b0e86a2ba5ff0e1510f6482caf1a4 Mon Sep 17 00:00:00 2001 From: Evan Walter Clark Spotte-Smith Date: Sun, 25 Jun 2023 17:52:12 -0700 Subject: [PATCH 03/13] Try moving from subdirectory --- .github/workflows/draft-pdf.yml | 2 +- paper/paper.bib => paper.bib | 0 paper/paper.md => paper.md | 2 +- 3 files changed, 2 insertions(+), 2 deletions(-) rename paper/paper.bib => paper.bib (100%) rename paper/paper.md => paper.md (99%) diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml index 6563593..b88bed1 100644 --- a/.github/workflows/draft-pdf.yml +++ b/.github/workflows/draft-pdf.yml @@ -20,4 +20,4 @@ jobs: # This is the output path where Pandoc will write the compiled # PDF. Note, this should be the same directory as the input # paper.md - path: paper/paper.pdf \ No newline at end of file + path: paper.pdf \ No newline at end of file diff --git a/paper/paper.bib b/paper.bib similarity index 100% rename from paper/paper.bib rename to paper.bib diff --git a/paper/paper.md b/paper.md similarity index 99% rename from paper/paper.md rename to paper.md index b4446be..baf4126 100644 --- a/paper/paper.md +++ b/paper.md @@ -44,7 +44,7 @@ affiliations: index: 5 date: 30 June 2023 -bibliography: paper/paper.bib +bibliography: paper.bib # Summary From 9839fe6389cf1cca2edc0140c8101e01acf9f878 Mon Sep 17 00:00:00 2001 From: Evan Walter Clark Spotte-Smith Date: Sun, 25 Jun 2023 17:53:27 -0700 Subject: [PATCH 04/13] Missed one move --- .github/workflows/draft-pdf.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml index b88bed1..623b369 100644 --- a/.github/workflows/draft-pdf.yml +++ b/.github/workflows/draft-pdf.yml @@ -12,7 +12,7 @@ jobs: with: journal: joss # This should be the path to the paper within your repo. - paper-path: paper/paper.md + paper-path: paper.md - name: Upload uses: actions/upload-artifact@v1 with: From 11ffeb7d2ca48be70aada803f846d856d24ceaa5 Mon Sep 17 00:00:00 2001 From: Evan Walter Clark Spotte-Smith Date: Sun, 25 Jun 2023 18:14:48 -0700 Subject: [PATCH 05/13] Did I fix it? --- codemeta.json | 7 +++++++ paper.md | 23 +++++++++++++---------- 2 files changed, 20 insertions(+), 10 deletions(-) diff --git a/codemeta.json b/codemeta.json index f38225a..69765fd 100644 --- a/codemeta.json +++ b/codemeta.json @@ -30,6 +30,13 @@ "name": "Evan Walter Clark Spotte-Smith", "affiliation": "Lawrence Berkeley National Laboratory; Univeristy of California - Berkeley" }, + { + "@id": "", + "@type": "Person", + "email": "rmohanakrishnan@lbl.gov", + "name": "Rohith Srinivaas", + "affiliation": "Lawrence Berkeley National Laboratory; Univeristy of California - Berkeley" + }, { "@id": "https://orcid.org/0000-0003-2495-5509", "@type": "Person", diff --git a/paper.md b/paper.md index baf4126..6467882 100644 --- a/paper.md +++ b/paper.md @@ -1,5 +1,6 @@ --- -title: 'RNMC: kinetic Monte Carlo implementations for complex reaction networks' +--- +title: >- + RNMC: kinetic Monte Carlo implementations for complex reaction networks tags: - Python - C++ @@ -7,30 +8,33 @@ tags: - kinetic Monte Carlo authors: - name: Laura Zichi + orcid: 0000-0003-3897-3097 equal-contrib: true corresponding: false - affiliation: 1,2 + affiliation: "1, 2" - name: Daniel Barter + orcid: 0000-0002-6408-1255 corresponding: false equal-contrib: true affiliation: 3 - name: Eric Sivonxay + orcid: 0000-0002-6408-1255 corresponding: false equal-contrib: true affiliation: 3 - name: Evan Spotte-Smith + orcid: 0000-0003-1554-197X corresponding: false - affiliation: 1,4 + affiliation: "1, 4" - name: Rohith Srinivaas M corresponding: false - affiliation: 1,4 + affiliation: "1, 4" - name: Kristin Persson corresponding: true - affiliation: 4, 5 + affiliation: "4, 5" - name: Sam Blau corresponding: true affiliation: 3 - affiliations: - name: Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA 94720 index: 1 @@ -42,10 +46,9 @@ affiliations: index: 4 - name: Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA 94720 index: 5 - -date: 30 June 2023 +date: 2023-06-30 bibliography: paper.bib - +--- # Summary From 4635525fd061dae3c42a3a74800dc9c42c8948ac Mon Sep 17 00:00:00 2001 From: Evan Walter Clark Spotte-Smith Date: Sun, 25 Jun 2023 18:20:17 -0700 Subject: [PATCH 06/13] Yep, it works! --- paper.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/paper.md b/paper.md index 6467882..e722f44 100644 --- a/paper.md +++ b/paper.md @@ -22,17 +22,17 @@ authors: corresponding: false equal-contrib: true affiliation: 3 - - name: Evan Spotte-Smith + - name: Evan Walter Clark Spotte-Smith orcid: 0000-0003-1554-197X corresponding: false affiliation: "1, 4" - name: Rohith Srinivaas M corresponding: false affiliation: "1, 4" - - name: Kristin Persson + - name: Kristin Aslaug Persson corresponding: true affiliation: "4, 5" - - name: Sam Blau + - name: Samuel M. Blau corresponding: true affiliation: 3 affiliations: From e4d1eedacb438f022b602a31ea60181041e6bf1b Mon Sep 17 00:00:00 2001 From: Evan Walter Clark Spotte-Smith Date: Sun, 25 Jun 2023 18:20:42 -0700 Subject: [PATCH 07/13] Bib tweaks --- paper.bib | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/paper.bib b/paper.bib index 5ea34fb..879b5e3 100644 --- a/paper.bib +++ b/paper.bib @@ -12,7 +12,7 @@ @article{marcus1965theory @article{gillespie1977exact, title={Exact stochastic simulation of coupled chemical reactions}, author={Gillespie, Daniel T}, - journal={The journal of physical chemistry}, + journal={The Journal of Physical Chemistry}, volume={81}, number={25}, pages={2340--2361}, @@ -21,7 +21,7 @@ @article{gillespie1977exact } @techreport{garcia2009crossing, - title={Crossing the mesoscale no-mans land via parallel kinetic Monte Carlo.}, + title={Crossing the mesoscale no-mans land via parallel kinetic Monte Carlo}, author={Garcia Cardona, Cristina and Wagner, Gregory John and Tikare, Veena and Holm, Elizabeth Ann and Plimpton, Steven James and Thompson, Aidan Patrick and Slepoy, Alexander and Zhou, Xiao Wang and Battaile, Corbett Chandler and Chandross, Michael Evan}, year={2009}, institution={Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA} @@ -39,7 +39,7 @@ @article{hoffmann2014kmos } @book{newman2021electrochemical, - title={Electrochemical systems}, + title={Electrochemical Systems}, author={Newman, John and Balsara, Nitash P}, year={2021}, publisher={John Wiley \& Sons} From 9ed10c874b14515d08aece3f24caf0de9e3d3d3b Mon Sep 17 00:00:00 2001 From: Evan Walter Clark Spotte-Smith Date: Wed, 28 Jun 2023 15:05:31 -0700 Subject: [PATCH 08/13] FIx Rohith's name --- paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/paper.md b/paper.md index e722f44..9d4c8e1 100644 --- a/paper.md +++ b/paper.md @@ -26,7 +26,7 @@ authors: orcid: 0000-0003-1554-197X corresponding: false affiliation: "1, 4" - - name: Rohith Srinivaas M + - name: Rohith Srinivaas Mohanakrishnan corresponding: false affiliation: "1, 4" - name: Kristin Aslaug Persson From 7ce6de1be6d7d5c9d7494731339c6ffc6e069802 Mon Sep 17 00:00:00 2001 From: Evan Walter Clark Spotte-Smith Date: Wed, 28 Jun 2023 15:06:02 -0700 Subject: [PATCH 09/13] And in another place --- codemeta.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/codemeta.json b/codemeta.json index 69765fd..8951a09 100644 --- a/codemeta.json +++ b/codemeta.json @@ -34,7 +34,7 @@ "@id": "", "@type": "Person", "email": "rmohanakrishnan@lbl.gov", - "name": "Rohith Srinivaas", + "name": "Rohith Srinivaas Mohanakrishnan", "affiliation": "Lawrence Berkeley National Laboratory; Univeristy of California - Berkeley" }, { From 42ff4d8a3bc77e8da38d845adb73c2353cac4615 Mon Sep 17 00:00:00 2001 From: "Evan Walter Clark Spotte-Smith, PhD" Date: Mon, 22 Jul 2024 14:16:12 -0400 Subject: [PATCH 10/13] Paper updates --- paper.bib | 11 +++++++++++ paper.md | 39 ++++++++++++++++++++++----------------- 2 files changed, 33 insertions(+), 17 deletions(-) diff --git a/paper.bib b/paper.bib index 879b5e3..68292a9 100644 --- a/paper.bib +++ b/paper.bib @@ -71,3 +71,14 @@ @article{spotte2023chemical year={2023}, publisher={ACS Publications} } + +@article{Gnach_2012, + title={Lanthanide-doped up-converting nanoparticles: Merits and challenges}, + author={Gnach, Anna and Bednarkiewicz, Artur}, + journal={Nano Today}, + volume={7}, + number={6}, + pages={532--563}, + year={2012}, + publisher={Elsevier} +} \ No newline at end of file diff --git a/paper.md b/paper.md index 9d4c8e1..1c03de5 100644 --- a/paper.md +++ b/paper.md @@ -2,7 +2,6 @@ title: >- RNMC: kinetic Monte Carlo implementations for complex reaction networks tags: - - Python - C++ - chemical dynamics - kinetic Monte Carlo @@ -46,36 +45,41 @@ affiliations: index: 4 - name: Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA 94720 index: 5 -date: 2023-06-30 +date: 2024-07-22 bibliography: paper.bib --- # Summary - Macroscopic chemical and physical phenomena are driven by microscopic interactions at the atomic and molecular scales. In order to capture complex processes with high fidelity, simulation methods that bridge disparate time and length scales are needed. -While techniques like molecular dynamics and ab initio simulations capture dynamics and reactivity at high resolution, they cannot be used beyond relatively short time scales (picoseconds to nanoseconds). -The kinetic Monte Carlo (kMC) algorithm bridges length and time scales across several orders of magnitude, while retaining relevant microscopic resoluton, rendering it a powerful and flexible tool. +While techniques like molecular dynamics and *ab initio* simulations capture dynamics and reactivity at high resolution, they cannot be used beyond relatively small length (hundreds to thousands of atoms) and time scales (picoseconds to microseconds). +Kinetic Monte Carlo (kMC) approaches overcome these limitations to bridge length and time scales across several orders of magnitude while retaining relevant microscopic resolution, making it a powerful and flexible tool. + -`RNMC` is an easy-to-use, high-performance kMC simulation framework that enables modeling of complex systems that are inaccessible with current methods. -It consists of a core module defining the common features of kMC algorithms including an implementation of the Gillespie algorithm [@gillespie1977exact], input/output operations based on SQLite databases, threading logic for parallel execution, and dependency graphs for efficient propensity updates. -In addition, there are currently three modules defining kMC implementations for different domains. +Here, we present `RNMC`, an easy-to-use, modular, high-performance kMC simulation framework that enables modeling of complex systems. +`RNMC` consists of a core module defining the common features of kMC algorithms, including an implementation of the Gillespie algorithm [@gillespie1977exact], input/output operations leveraging SQLite databases, threading logic for parallel execution, and dependency graphs for efficient event propensity updates. +In addition, there are currently three modules defining kMC implementations for different types of applications. The `GMC` (Gillespie Monte Carlo) module enables simulations of reaction networks in a homogeneous (well-mixed) environment. -The `NPMC` (Nano Particle Monte Carlo) module enables simulation of dynamics in nanoparticles with 3D statistical field theory and supports one- and two-site interactions. +`GMC` is a basic tool that is appropriate for general simulations of solution-phase chemistry. +The `NPMC` (NanoParticle Monte Carlo) module enables simulation of dynamics in nanoparticles with 3D statistical field theory and supports one- and two-site interactions. Finally, the `LGMC` (Lattice Gillespie Monte Carlo) module is designed for simulations of multi-phase systems (especially at solid-fluid interfaces) where chemical and electrochemical reactions can occur between a lattice region and a homogeneous region. We have designed `RNMC` to be easily extensible, enabling users to add additional kMC modules for other diverse chemical and physical systems. - # Statement of need -`RNMC` was designed to address several critical gaps in available open-source kMC simulations (e.g. the Stochastic Parallel PARticle Kinetic Simulator or `SPPARKS`[@garcia2009crossing] and `kmos`).[@hoffmann2014kmos] -In particular, previously developed kMC codes are not well designed for large reaction networks and typically aim to simulate a small set of relatively simple systems (e.g. well-mixed fluids, crystal lattices, or static two-dimensional surfaces). -The module `GMC` can easily scale to hundreds of millions of reactions, as we have demonstrated in prior works on Li-ion and Mg-ion batteries.[@spotte2022toward; @barter2023predictive; @spotte2023chemical]. -`NPMC` provides a 3D kMC simulation on a lattice that is specifically designed to model complex interactions in nanocrystals. -Finally, most available kMC implementations cannot easily simulate multi-phase systems or electrochemical processes. -The `LGMC` module overcomes these restrictions and can simulate both coupled reactions between homogeneous and lattice regions with electrochemical reactions based on Marcus[@marcus1965theory] or Butler-Volmer kinetics.[@newman2021electrochemical] -`RNMC` offers a high-performance kMC implementation and specifically enables exciting opportunities for dynamical modeling of previously inaccessible domains. +Three are many existing kMC implementations, including several open source examples (e.g. the Stochastic Parallel PARticle Kinetic Simulator or `SPPARKS`[@garcia2009crossing] and `kmos`).[@hoffmann2014kmos] +`RNMC` began as a fork of SPPARKS but differs in several important ways. +First, because `RNMC` uses the widely supported SQLite database engine for simulation inputs and outputs, it is facile to automate simulations using `RNMC`. +Second, `RNMC` has a focus on modularity; it is designed such that users can quickly develop new types of kMC simulations using a common core library. + +Finally, the simulation modules already implemented in `RNMC` provide unique capabilities that are not widely available in other open source codes. +`NPMC` is specially designed for 3D simulations of interactions in nanocrystals. +For instance, it can be used to simulate the upconversion of infrared to ultraviolet light *via* interactions between spatially distributed dopants in nanoparticles.[@Gnach_2012] +`LGMC` is also somewhat unique in that it can simulate multi-phase systems and electrochemical processes. +Simulations using `LGMC` can include a lattice region and a homogeneous solution region which can interact *via* interfacial reactions. +Electrochemcial reactions can be treated using Marcus theory[@marcus1965theory] or Butler-Volmer kinetics.[@newman2021electrochemical] +We have already used the `GMC` module in a number of prior works in applications related to Li-ion and Mg-ion batteries.[@spotte2022toward; @barter2023predictive; @spotte2023chemical] We note that these simulations included tens of millions of reactions, demonstrating that `RNMC` is able to scale to large and complex reaction networks. # Acknowledgements @@ -85,3 +89,4 @@ Additional support came from the Joint Center for Energy Storage Research (JCESR This code was developed and tested using computational resources provided by the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility under Contract No. DE-AC02-05CH11231, the Eagle and Swift HPC systems at the National Renewable Energy Laboratory (NREL), and the Lawrencium HPC cluster at Lawrence Berkeley National Laboratory. # References + From 9d63c205771b86e05a8d2d3ce59add3463e28bb6 Mon Sep 17 00:00:00 2001 From: "Evan Walter Clark Spotte-Smith, PhD" Date: Mon, 22 Jul 2024 14:27:49 -0400 Subject: [PATCH 11/13] Paper PDF --- .gitignore | 3 ++- paper.md | 2 +- paper.pdf | Bin 0 -> 208516 bytes 3 files changed, 3 insertions(+), 2 deletions(-) create mode 100644 paper.pdf diff --git a/.gitignore b/.gitignore index 575fc17..fe6d101 100644 --- a/.gitignore +++ b/.gitignore @@ -2,4 +2,5 @@ build result .envrc .cache -compile_commands.json \ No newline at end of file +compile_commands.json +jats/ diff --git a/paper.md b/paper.md index 1c03de5..50a7b60 100644 --- a/paper.md +++ b/paper.md @@ -72,7 +72,7 @@ Three are many existing kMC implementations, including several open source examp First, because `RNMC` uses the widely supported SQLite database engine for simulation inputs and outputs, it is facile to automate simulations using `RNMC`. Second, `RNMC` has a focus on modularity; it is designed such that users can quickly develop new types of kMC simulations using a common core library. -Finally, the simulation modules already implemented in `RNMC` provide unique capabilities that are not widely available in other open source codes. +The simulation modules already implemented in `RNMC` provide unique capabilities that are not widely available in other open source codes. `NPMC` is specially designed for 3D simulations of interactions in nanocrystals. 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Chemistry} } @article{spotte2023chemical, - title={Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries}, + title={Chemical reaction networks explain gas evolution mechanisms in mg-ion batteries}, author={Spotte-Smith, Evan Walter Clark and Blau, Samuel M and Barter, Daniel and Leon, Noel J and Hahn, Nathan T and Redkar, Nikita S and Zavadil, Kevin R and Liao, Chen and Persson, Kristin A}, journal={Journal of the American Chemical Society}, + volume={145}, + number={22}, + pages={12181--12192}, year={2023}, publisher={ACS Publications} } diff --git a/paper.pdf b/paper.pdf index 0eee297ed8b32c51f1878ef2bfb2dd99153d33a1..45d333e909ceaf44bd5a1c4358908006d94e606f 100644 GIT binary patch delta 12055 zcmai(V{9b=^X~W5*xI(;Q`@#}Tc>VMt*vd_wzajf?bcgvwYA&(&->ow<|a3}Pcq3b zGxPEJGS7r`muSeO({T zYUVjS&QthB0Rp@@;p=FXDQeB_*ks@}<*Ap~y<|9I^}`Jb10m!PTjO>4Te*WYT~ zX{rm4MD54FJN1m)tbb3%NAn_G=I@_t=Vb6d@$vM3GY5Bb9Pq5l584=x@*Xv5$YIf^ zy2UxChGEi|Tyu_ZX>l>Wx6*$r5)yjybOH%QVRLz8089ApB 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[PATCH 13/13] More small changes, this time acknowledging SULI --- paper.md | 1 + paper.pdf | Bin 208752 -> 209096 bytes 2 files changed, 1 insertion(+) diff --git a/paper.md b/paper.md index 50a7b60..d618d99 100644 --- a/paper.md +++ b/paper.md @@ -84,6 +84,7 @@ We have already used the `GMC` module in a number of prior works in applications # Acknowledgements This project was intellectually led by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy Contract No. DE-AC02-05CH11231. +L.Z. was supported in part by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internships Program (SULI). E.W.C.S.-S. was supported by the Kavli Energy NanoScience Institute Philomathia Graduate Student Fellowship. Additional support came from the Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. This code was developed and tested using computational resources provided by the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility under Contract No. DE-AC02-05CH11231, the Eagle and Swift HPC systems at the National Renewable Energy Laboratory (NREL), and the Lawrencium HPC cluster at Lawrence Berkeley National Laboratory. diff --git a/paper.pdf b/paper.pdf index 45d333e909ceaf44bd5a1c4358908006d94e606f..1cfd6882067a2e355d70c35cb03ce5f93546f52c 100644 GIT binary patch delta 9327 zcmajFRZtxatSyYYOL2F1_Qu_;%}b0h?YS&2VK%>IN$ZSc{~u3B(M~gz&*!J0H@)*L4F?5+f3@iC za_etu4xbF?hesPJ2ZJ4R1eeR{UejRH&jFzlQ;^ZeTUF+bqP}5B{w?mz!N)tt&pdBalBehkgc^Z>zG|5qF#rk*mLz%tW$Y=JoqR7shEBv z=5{XT_EjfjwyzdGh^nqH``}}*?w`@edU0iM^q)&qKAmEt;Ieh28rN+Cu*1Y<;kox8 z-Lv-W>38SG{BuUX*CGQ{XQM`rv#pLcON)K8KHax}Tfa^~%>x)o96xhhl7J>pI6#A9 zJ5_5|@mj?wgQhgL>r$v-OV=_lN0g+bBiv|-V0Vk7%w~w_;!l3W&&R^M?`#5fy){m@ 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