{"title":"A Quantum Computational Method for Corrosion Inhibition.","authors":"Naman Jain, Rosa Di Felice","doi":"10.1021/acs.jctc.5c00469","DOIUrl":null,"url":null,"abstract":"<p><p>We present a hybrid classical-quantum computational pipeline for the determination of adsorption energies of a benzotriazole molecule on an aluminum alloy surface relevant for the transport industry, in particular to address the corrosion problem. The molecular adsorbate and substrate alloy were selected by interrogating molecular and materials databases, in search for desired criteria. The protocol can be generalized to other surfaces with arbitrary orientation and chemical composition, as well as to other molecular adsorbates. It includes three main steps based on mean-field electronic structure calculations, embedding theories and quantum algorithms. The quantum computing step demonstrated here with the variational quantum eigensolver is amenable to any other reliable quantum algorithm for ground-state energy estimation. Excited-state energies can also be taken into account in the quantum computing step, if the target reaction involves excited states.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":"5697-5711"},"PeriodicalIF":5.7000,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12160000/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Theory and Computation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.jctc.5c00469","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/5/28 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
We present a hybrid classical-quantum computational pipeline for the determination of adsorption energies of a benzotriazole molecule on an aluminum alloy surface relevant for the transport industry, in particular to address the corrosion problem. The molecular adsorbate and substrate alloy were selected by interrogating molecular and materials databases, in search for desired criteria. The protocol can be generalized to other surfaces with arbitrary orientation and chemical composition, as well as to other molecular adsorbates. It includes three main steps based on mean-field electronic structure calculations, embedding theories and quantum algorithms. The quantum computing step demonstrated here with the variational quantum eigensolver is amenable to any other reliable quantum algorithm for ground-state energy estimation. Excited-state energies can also be taken into account in the quantum computing step, if the target reaction involves excited states.
期刊介绍：
The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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