commit 331f116350c241b36188cbbaf90504a87f1b8a03 Author: 大窪 貴洋 Date: Tue Jun 23 09:31:28 2026 +0900 Initial commit diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..0da81ee --- /dev/null +++ b/.gitignore @@ -0,0 +1,75 @@ +# ============================================================ +# LaTeX auxiliary files +# ============================================================ +*.aux +*.log +*.out +*.toc +*.lof +*.lot +*.bbl +*.blg +*.bcf +*.run.xml +*.fdb_latexmk +*.fls +*.synctex.gz +*.synctex.gz(busy) +*.xdv +*.dvi +*.ps + +# Index / glossary +*.idx +*.ind +*.ilg +*.glo +*.gls +*.glg +*.ist +*.acn +*.acr +*.alg + +# Beamer / misc LaTeX +*.nav +*.snm +*.vrb + +# ============================================================ +# Generated PDFs +# Do not ignore all *.pdf because figure PDFs should be tracked. +# ============================================================ +# main.pdf +# toc.pdf +# support/support.pdf +# coverletter/coverletter.pdf + +# ============================================================ +# Generated bibliography files +# Keep reference.bib tracked. +# ============================================================ +acs-main.bib +acs-support.bib + +# ============================================================ +# Temporary / backup files +# ============================================================ +*.tmp +*.bak +*~ +#*# +.#* +*.swp +*.swo + +# latexindent +indent.log + +# macOS +.DS_Store + +# Editor settings +.vscode/ +.idea/ + diff --git a/00-abstract.tex b/00-abstract.tex new file mode 100644 index 0000000..eee26fe --- /dev/null +++ b/00-abstract.tex @@ -0,0 +1,8 @@ +%#!latexmk main.tex +% 250-300 words +\begin{abstract} + +Here we pay tribute to the great accomplishments of Mr.~Fukuda. + +\end{abstract} + diff --git a/01-introduction.tex b/01-introduction.tex new file mode 100644 index 0000000..5a4dbb2 --- /dev/null +++ b/01-introduction.tex @@ -0,0 +1,7 @@ +%#!Latexmk Main.tex +\section{Introduction} + +Fukuda, who completed the program in the 2025 academic year, made +significant contributions to advancing the +research\cite{fukuda2025interface}. + diff --git a/02-experiments.tex b/02-experiments.tex new file mode 100644 index 0000000..5dcde79 --- /dev/null +++ b/02-experiments.tex @@ -0,0 +1,37 @@ +%#!latexmk main.tex +\section{Methodology} +\subsection{Experimental} +\subsubsection{Sample Preparation} + +hogehoge + +\subsubsection{Solid-State NMR} + +hogehoge + +\subsection{Computational} + +hogehoge + +\subsubsection{Development of MLP} + +Table~\ref{tab:sosei}を説明する段落文章。 +\begin{table}[H] +\caption{TABLE caption}\label{tab:sosei} + \begin{tabular} + {wc{1.5cm}wc{3.6cm}|wc{3.6cm}|wc{3.6cm}|wc{1.5cm}} +\hline + Label & Composition & $D$ & $T$ & $N$ \\ +\hline + 30Zn & 30ZnO-70\ce{P2O5} & 0.97, 1.00, 1.03 & 300, 1000, 3000 & 18000\\ + 40Zn & 40ZnO-60\ce{P2O5} & 0.97, 1.00, 1.03 & 300, 1000, 3000 & 18000\\ + 50Zn & 50ZnO-50\ce{P2O5} & 0.97, 1.00, 1.03 & 300, 1000, 3000 & 18000\\ + 60Zn & 60ZnO-40\ce{P2O5} & 0.97, 1.00, 1.03 & 300, 1000, 3000 & 18000\\ + 70Zn & 70ZnO-30\ce{P2O5} & 0.97, 1.00, 1.03 & 300, 1000, 3000 & 18000\\ +\hline + \end{tabular} +\end{table} + +\subsubsection{MLMD Simulation} + +hogehoge \ No newline at end of file diff --git a/03-results.tex b/03-results.tex new file mode 100644 index 0000000..5e08762 --- /dev/null +++ b/03-results.tex @@ -0,0 +1,5 @@ +%#!latexmk main.tex +\section{Results and Discussion} +\input{03a-valid} +\input{03b-nmr} + diff --git a/03a-valid.tex b/03a-valid.tex new file mode 100644 index 0000000..aab1835 --- /dev/null +++ b/03a-valid.tex @@ -0,0 +1,19 @@ +%#!latexmk main.tex +\subsection{Validation of MLP} + +Text for the paragraph describing Fig~\ref{fig:density}. + +\begin{figure}[H] + \centering \includegraphics[width=1.0\textwidth]{fig01_density.pdf} + \caption{CAPTION} \label{fig:density} +\end{figure} + + +Text for the paragraph describing Fig~\ref{fig:structure-factor} + +\begin{figure}[H] + \centering \includegraphics[width=1.0\textwidth]{fig02_SQ.pdf} + \caption{CAPTION} + \label{fig:structure-factor} +\end{figure} + diff --git a/03b-nmr.tex b/03b-nmr.tex new file mode 100644 index 0000000..a209085 --- /dev/null +++ b/03b-nmr.tex @@ -0,0 +1,3 @@ +%#!latexmk main.tex +\subsection{{\nP} MAS NMR} + diff --git a/04-conclusion.tex b/04-conclusion.tex new file mode 100644 index 0000000..a774d9d --- /dev/null +++ b/04-conclusion.tex @@ -0,0 +1,4 @@ +%#!latexmk main.tex +\section{Conclusions} + +In this study, ... \ No newline at end of file diff --git a/05-acknowledgements.tex b/05-acknowledgements.tex new file mode 100644 index 0000000..3b59774 --- /dev/null +++ b/05-acknowledgements.tex @@ -0,0 +1,41 @@ +%#!latexmk main.tex +\section*{Acknowledgments} + +This study was supported by JSPS KAKENHI (Grant Numbers 23H04096 and +24K01597). Part of the computational resources were provided by Fugaku +at the RIKEN Center for Computational Science (Project IDs: hp250103 and +hp260055) and by Genkai at the Research Institute for Information +Technology, Kyushu University. + +% We acknowledge the ChemRxiv preprint server for providing a platform to +% share the preprint version of this work ({\ChemRxiv}). + +\section*{Supporting Information} + +The Supporting Information is available free of charge. + +\begin{itemize} + \item Model architecture, descriptor settings, and training + hyperparameters used to construct the machine-learning potential + (Table~{\SIdeepmd}). + \item Reference crystalline structures and the linear regression + procedure used to calibrate GIPAW-calculated {\nP} chemical shifts + against experimental values (Fig.~{\SInmrref}). + \item Radial distribution functions used to determine the cutoff + distances for defining Zn--O coordination environments and + coordination numbers (Fig.~{\SIgrZnO}). +\end{itemize} + +\section*{Data Availability} + +The training data generated using VASP, along with the machine learning +potential (MLP) constructed for use in MLMD simulations, and glass +structures obtained by MLMD are available from the Zenodo data +repository (DOI: xxxxxx/zenodo.xxxxxxxx). + + +\section*{Author Information} +\subsection*{ORCID} + +\noindent Takahiro Ohkubo: 0000-0001-8187-1470 + diff --git a/Readme.org b/Readme.org new file mode 100644 index 0000000..e69de29 diff --git a/acs_preamble.tex b/acs_preamble.tex new file mode 100644 index 0000000..cb00d5e --- /dev/null +++ b/acs_preamble.tex @@ -0,0 +1,29 @@ +%#!latexmk main.tex +\usepackage{graphicx} +\usepackage{achemso} +\usepackage[version=4]{mhchem} +\usepackage{siunitx} +\usepackage{here} +\usepackage{multirow} +% \usepackage[T1]{fontenc} + +\setkeys{acs}{usetitle=true} \setkeys{acs}{maxauthors=0} + +\title{\TITLE} + +\author{Liu Wei} +\affiliation{Graduate School of Engineering, Chiba University, 1-33 +Yayoi-cho Inage-ku, Chiba 263-8522, Japan} + +\author{Takahiro Ohkubo} +\affiliation[Chiba University]{Graduate School of Engineering, Chiba + University, 1-33 Yayoi-cho Inage-ku, Chiba 263-8522, Japan} +\email{ohkubo.takahiro@faculty.chiba-u.jp} +\phone{+81 (0)43 2903435} + + +\email{ohkubo.takahiro@faculty.chiba-u.jp} +\phone{+81 (0)43 2903435} + +\date{\today} +\begin{document} diff --git a/coverletter/coverletter.pdf b/coverletter/coverletter.pdf new file mode 100644 index 0000000..084009c Binary files /dev/null and b/coverletter/coverletter.pdf differ diff --git a/coverletter/coverletter.tex b/coverletter/coverletter.tex new file mode 100644 index 0000000..389e21e --- /dev/null +++ b/coverletter/coverletter.tex @@ -0,0 +1,44 @@ +\documentclass[a4paper, 11pt]{letter} +\usepackage[left=25mm, right=25mm, top=25mm, bottom=25mm]{geometry} +\usepackage{setspace} +\usepackage{amsmath} +\usepackage[version=4]{mhchem} +\usepackage{siunitx} +\usepackage{bm} + +\pagestyle{empty} +\begin{document} +\input{../macro} + +% Editor-in-Chief Prof. Dr. Stefanie Dehnen\\ +\JOURNAL\\ +American Chemical Society + +\vspace{3em} + +Dear Editor, + +On behalf of my coauthors, I am pleased to submit our manuscript +entitled ``{\TITLE}'' for consideration for publication in {\JOURNAL}. + +In this work, ... + +This manuscript has not been published previously and is not under +consideration for publication elsewhere. All authors have approved its +submission to {\JOURNAL}. The authors declare no competing financial +interest. + +Thank you for considering our manuscript. + +Sincerely, + +\vspace{3em} + +Takahiro Ohkubo\\ +Associate Professor\\ +Chiba University\\ +ohkubo.takahiro@faculty.chiba-u.jp + +\end{document} + + diff --git a/fig01_density.pdf b/fig01_density.pdf new file mode 100644 index 0000000..ec3ac58 Binary files /dev/null and b/fig01_density.pdf differ diff --git a/fig02_SQ.pdf b/fig02_SQ.pdf new file mode 100644 index 0000000..16f238c Binary files /dev/null and b/fig02_SQ.pdf differ diff --git a/macro.tex b/macro.tex new file mode 100644 index 0000000..4c76ef6 --- /dev/null +++ b/macro.tex @@ -0,0 +1,36 @@ +%#!latexmk main.tex +\newcommand{\nP}{\ce{^{31}P}} +\newcommand{\Q}[1]{\ensuremath{\text{Q}^#1}} +\newcommand{\dist}[2]{\ensuremath{d}({\rm #1\text{-}#2})} + +\newcommand{\JOURNAL}{JOURNAL NAME} +\newcommand{\TITLE}{TITLE} + +% support関連 +\newcommand{\support}{Supporting Information} +% Table +\newcommand{\SIdeepmd}{S1} +% Figure +\newcommand{\SInmrref}{S1} +\newcommand{\SIgrZnO}{S2} + +\newcommand{\TO}[1]{{\color{red}{#1}}} + +% 査読用 +% \usepackage[dvipdfmx]{color} +% \definecolor{ForestGreen}{rgb}{0.13,0.55,0.13} +% \definecolor{DarkPurple}{rgb}{0.35,0.00,0.55} +% \newcommand{\RA}[2]{{\color{red}\ensuremath{^{\rm [#1]}}#2}} +% \newcommand{\RB}[2]{{\color{blue}\ensuremath{^{\rm [#1]}}#2}} +% \newcommand{\RC}[2]{{\color{ForestGreen}\ensuremath{^{\rm [#1]}}#2}} +% \newcommand{\RD}[2]{{\color{DarkPurple}\ensuremath{^{\rm [#1]}}#2}} +% \newcommand{\RA}[2]{{\color{black}#2}} +% \newcommand{\RB}[2]{{\color{black}#2}} +% \newcommand{\RC}[2]{{\color{black}#2}} +% \newcommand{\RD}[2]{{\color{black}#2}} + +% \newcommand{\CO}[1]{\color{black}\item[#1:]\color{black}} +% \newcommand{\CA}[1]{\color{red}\item[#1:]} +% \newcommand{\CB}[1]{\color{blue}\item[#1:]} +% \newcommand{\CC}[1]{\color{ForestGreen}\item[#1:]} +% \newcommand{\CD}[1]{\color{DarkPurple}\item[#1:]} diff --git a/main.pdf b/main.pdf new file mode 100644 index 0000000..c6f9972 Binary files /dev/null and b/main.pdf differ diff --git a/main.tex b/main.tex new file mode 100644 index 0000000..366bc2c --- /dev/null +++ b/main.tex @@ -0,0 +1,25 @@ +\documentclass[journal=jpcbfk,dvipdfmx]{achemso} +\input{macro} +\input{acs_preamble} + +\input{00-abstract} +\maketitle +\input{01-introduction} +\input{02-experiments} +\input{03-results} +\input{04-conclusion} +\input{05-acknowledgements} + +\clearpage + +\bibliography{reference} +% Table Of Content +\clearpage + +\section*{TOC Graphic} +\begin{figure*} +\centering +\includegraphics[width=8.25cm]{toc.pdf} +\end{figure*} + +\end{document} \ No newline at end of file diff --git a/memo.org b/memo.org new file mode 100644 index 0000000..ab7161b --- /dev/null +++ b/memo.org @@ -0,0 +1,35 @@ +* Title +1. Local Zn--O Coordination as a Descriptor of {\nP} NMR Chemical Shifts in Zinc Phosphate Glasses +2. Coordination-Dependent {\nP} NMR Chemical Shifts in ZnO--\ce{P2O5} Glasses Revealed by Machine-Learning Molecular Dynamics and GIPAW Calculations + +* abstract + +* Authors +- Liu Wei <25wd2404@student.gs.chiba-u.jp> +- Takahiro Ohkubo + +* keywords +- Zinc phosphate glass +- Solid-state NMR +- 31P Chemical shift +- Machine-learning molecular dynamics +- GIPAW calculations +- glass structure +- Zn coordination environment + +* Reviewrs +- 増野 +- Jincheng Du +- Hirokazu Masai +- Sabyasachi Sen +- Takebe Hiromichi +- Richard Brow