{"id":241,"date":"2023-11-03T13:39:20","date_gmt":"2023-11-03T12:39:20","guid":{"rendered":"https:\/\/www.upo.es\/cnats\/?page_id=241"},"modified":"2026-10-07T19:59:37","modified_gmt":"2026-10-07T17:59:37","slug":"computational-nanoscience-and-technology","status":"publish","type":"page","link":"https:\/\/www.upo.es\/cnats\/computational-nanoscience-and-technology\/","title":{"rendered":"Computational Nanoscience and Technology"},"content":{"rendered":"\t<section class=\"section\" id=\"section_184480537\">\n\t\t<div class=\"bg section-bg fill bg-fill  bg-loaded\" >\n\n\t\t\t\n\t\t\t\n\t\t\t\n\n\t\t<\/div>\n\n\t\t\n\n\t\t<div class=\"section-content relative\">\n\t\t\t\n<div class=\"slider-wrapper relative\" id=\"slider-1656092173\" >\n    <div class=\"slider slider-nav-circle slider-nav-large slider-nav-light slider-style-normal\"\n        data-flickity-options='{\n            \"cellAlign\": \"center\",\n            \"imagesLoaded\": true,\n            \"lazyLoad\": 1,\n            \"freeScroll\": false,\n            \"wrapAround\": true,\n            \"autoPlay\": 6000,\n            \"pauseAutoPlayOnHover\" : true,\n            \"prevNextButtons\": true,\n            \"contain\" : true,\n            \"adaptiveHeight\" : true,\n            \"dragThreshold\" : 10,\n            \"percentPosition\": true,\n            \"pageDots\": true,\n            \"rightToLeft\": false,\n            \"draggable\": true,\n            \"selectedAttraction\": 0.1,\n            \"parallax\" : 0,\n            \"friction\": 0.6        }'\n        >\n        \n\n  <div class=\"banner has-hover\" id=\"banner-1304636961\">\n          <div class=\"banner-inner fill\">\n        <div class=\"banner-bg fill\" >\n            <div class=\"bg fill bg-fill \"><\/div>\n                                    \n                    <\/div>\n\t\t\n        <div class=\"banner-layers container\">\n            <div class=\"fill banner-link\"><\/div>            \n        <\/div>\n      <\/div>\n\n            \n<style>\n#banner-1304636961 {\n  padding-top: 400px;\n}\n#banner-1304636961 .bg.bg-loaded {\n  background-image: url(https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/01\/Banner-Home-1024x422-gigapixel-art-scale-2_00x-b-scaled.jpg);\n}\n#banner-1304636961 .bg {\n  background-position: 50% 50%;\n}\n<\/style>\n  <\/div>\n\n\n     <\/div>\n\n     <div class=\"loading-spin dark large centered\"><\/div>\n\n\t<\/div>\n\n\n\t\t<\/div>\n\n\t\t\n<style>\n#section_184480537 {\n  padding-top: 30px;\n  padding-bottom: 30px;\n  background-color: #000099;\n}\n<\/style>\n\t<\/section>\n\t\n<div class=\"row align-center\"  id=\"row-571068586\">\n\n\t<div id=\"col-733706522\" class=\"col medium-7 small-12 large-7\"  >\n\t\t\t\t<div class=\"col-inner text-center\"  >\n\t\t\t\n\t\t\t\n\t<div id=\"gap-1275016681\" class=\"gap-element clearfix\" style=\"display:block; height:auto;\">\n\t\t\n<style>\n#gap-1275016681 {\n  padding-top: 30px;\n}\n<\/style>\n\t<\/div>\n\t\n<h2>Computational Nanoscience and Technology<\/h2>\n<p><strong>Development of computational methodologies<\/strong><br \/>\n<strong>Smart design of materials<\/strong><br \/>\n<strong>Simulation of processes<\/strong><\/p>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\n\t\n<\/div>\n<div class=\"row\"  id=\"row-947348945\">\n\n\t<div id=\"col-1077917484\" class=\"col medium-5 small-12 large-5\"  >\n\t\t\t\t<div class=\"col-inner\" style=\"background-color:rgb(243, 245, 246);\" >\n\t\t\t\n\t\t\t\n\t<div class=\"img has-hover x md-x lg-x y md-y lg-y\" id=\"image_6130816\">\n\t\t\t\t\t\t\t\t<div class=\"img-inner image-cover dark\" style=\"padding-top:56.25%;\">\n\t\t\t<img loading=\"lazy\" decoding=\"async\" width=\"532\" height=\"312\" src=\"https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/01\/Bloque3.jpg\" class=\"attachment-original size-original\" alt=\"\" srcset=\"https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/01\/Bloque3.jpg 532w, https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/01\/Bloque3-300x176.jpg 300w\" sizes=\"auto, (max-width: 532px) 100vw, 532px\" \/>\t\t\t\t\t\t\n\t\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t\n<style>\n#image_6130816 {\n  width: 100%;\n}\n<\/style>\n\t<\/div>\n\t\n\t<div class=\"img has-hover x md-x lg-x y md-y lg-y\" id=\"image_1587546346\">\n\t\t\t\t\t\t\t\t<div class=\"img-inner image-cover dark\" style=\"padding-top:56.25%;\">\n\t\t\t<img loading=\"lazy\" decoding=\"async\" width=\"1530\" height=\"1089\" src=\"https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/05\/SEM_PIZOFs.png\" class=\"attachment-original size-original\" alt=\"\" srcset=\"https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/05\/SEM_PIZOFs.png 1530w, https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/05\/SEM_PIZOFs-300x214.png 300w, https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/05\/SEM_PIZOFs-1024x729.png 1024w, https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/05\/SEM_PIZOFs-768x547.png 768w\" sizes=\"auto, (max-width: 1530px) 100vw, 1530px\" \/>\t\t\t\t\t\t\n\t\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t\n<style>\n#image_1587546346 {\n  width: 100%;\n}\n<\/style>\n\t<\/div>\n\t\n\t<div class=\"img has-hover x md-x lg-x y md-y lg-y\" id=\"image_602603586\">\n\t\t\t\t\t\t\t\t<div class=\"img-inner image-cover dark\" style=\"padding-top:56.25%;\">\n\t\t\t<img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"1024\" src=\"https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/05\/cluster-IA-interpretation.jpg\" class=\"attachment-original size-original\" alt=\"\" srcset=\"https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/05\/cluster-IA-interpretation.jpg 1024w, https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/05\/cluster-IA-interpretation-300x300.jpg 300w, https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/05\/cluster-IA-interpretation-150x150.jpg 150w, https:\/\/www.upo.es\/cnats\/wp-content\/uploads\/2024\/05\/cluster-IA-interpretation-768x768.jpg 768w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/>\t\t\t\t\t\t\n\t\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t\n<style>\n#image_602603586 {\n  width: 100%;\n}\n<\/style>\n\t<\/div>\n\t\n\t\t<\/div>\n\t\t\t\t\n<style>\n#col-1077917484 > .col-inner {\n  padding: 15px 15px 15px 15px;\n}\n<\/style>\n\t<\/div>\n\n\t\n\n\t<div id=\"col-1253154176\" class=\"col medium-7 small-12 large-7\"  >\n\t\t\t\t<div class=\"col-inner\"  >\n\t\t\t\n\t\t\t\n<h4>DESCRIPTION<\/h4>\n<p>Development and exploitation of advanced theoretical methods of computational chemistry, molecular simulation and electronic, optical, mechanical and catalytic properties of materials, aimed at the design of functional nanomaterials for applications in sustainable and environmental technologies.<\/p>\n<p><strong>a) Development of computational methodologies<\/strong><\/p>\n<p>Theoretical and simulations methods are widely used for scientists all over the world. In CNATS we combine classical simulations, semiempirical and first principles calculations, as implemented in methods such as (Molecular Dynamics, Monte Carlo methods, Transition State Theory, Energy Minimisation and Advances DAmpling) along with new techniques such as Deep Learning, Big Data Science or Artificial Intelligence, to address problems in diverse areas. Our staff has a wide expertise not only in applying these techniques but also in developing new methodologies, models and force fields. Crystallography quality simulations are applied for direct comparison with structural analysis techniques as well as a tool for interpreting fine-structure related spectroscopic data.<\/p>\n<p><strong>b) Smart design of materials<\/strong><\/p>\n<p>By means of in silico analysis, our team is able to screen huge materials databases for selecting the best candidates for a specific target. Our prediction tools allow the researchers in CNATS to define the chemical and physical properties of a desired material. With the right techniques, predictions onto the characteristics of the target material can be obtained and an estimation of the efficiency of the new structure. We develop tools for the automatic atomistic design of hypothetical porous materials and apply them to develop databases of synthesizable materials. With an arsenal of tools and techniques, we study at crystallographic quality the prediction of new structures and their corresponding chemical and phase space diagrams. Finally, the results can serve as a guide for experimental researchers to synthesize the material.<\/p>\n<p><strong>c) Simulation of processes<\/strong><\/p>\n<p>By applying traditional and novel methodology, members of the CNATS can study different processes such as adsorption and diffusion of gases in nanoporous materials, mixture separation, permselectivity of membranes, aggregation of precursors, elucidation of the steps in catalytic reactions, synthesis, nucleation and crystal growth of materials and prediction of the performance of materials for specific purposes. A global approach can be undertaken, going from atomistic scale to meso- and large scale.<\/p>\n<p>.<\/p>\n\t\t<\/div>\n\t\t\t\t\n<style>\n#col-1253154176 > .col-inner {\n  padding: 15px 15px 15px 15px;\n}\n<\/style>\n\t<\/div>\n\n\t\n\n\t<div id=\"col-1699285594\" class=\"col small-12 large-12\"  >\n\t\t\t\t<div class=\"col-inner text-center\"  >\n\t\t\t\n\t\t\t\n\t<div id=\"gap-1099774547\" class=\"gap-element clearfix\" style=\"display:block; height:auto;\">\n\t\t\n<style>\n#gap-1099774547 {\n  padding-top: 30px;\n}\n<\/style>\n\t<\/div>\n\t\n<div class=\"is-divider divider clearfix\" style=\"max-width:100%;height:1px;\"><\/div>\n\t<div id=\"gap-1955790280\" class=\"gap-element clearfix\" style=\"display:block; height:auto;\">\n\t\t\n<style>\n#gap-1955790280 {\n  padding-top: 30px;\n}\n<\/style>\n\t<\/div>\n\t\n\t<div id=\"text-222170480\" class=\"text\">\n\t\t\n<h2>Associated Staff<\/h2>\n\t\t\n<style>\n#text-222170480 {\n  text-align: center;\n}\n<\/style>\n\t<\/div>\n\t\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\n\t\n\n\t<div id=\"col-371297817\" class=\"col small-12 large-12\"  >\n\t\t\t\t<div class=\"col-inner\" style=\"background-color:rgb(243, 245, 246);\" >\n\t\t\t\n\t\t\t\n<div class=\"container section-title-container\" ><h4 class=\"section-title section-title-center\"><b><\/b><span class=\"section-title-main\" >Development of computational methodologies<\/span><b><\/b><\/h4><\/div>\n\n<div class=\"row row-research\"  id=\"row-492246262\">\n<style>\n#row-492246262 > .col > .col-inner {\n  border-radius: 10px;\n}\n<\/style>\n<\/div>\n\n\t<div id=\"gap-2114627941\" class=\"gap-element clearfix\" style=\"display:block; height:auto;\">\n\t\t\n<style>\n#gap-2114627941 {\n  padding-top: 30px;\n}\n<\/style>\n\t<\/div>\n\t\n<div class=\"container section-title-container\" ><h4 class=\"section-title section-title-center\"><b><\/b><span class=\"section-title-main\" >Smart design of materials<\/span><b><\/b><\/h4><\/div>\n\n<div class=\"row row-research\"  id=\"row-152178099\">\n<style>\n#row-152178099 > .col > .col-inner {\n  border-radius: 10px;\n}\n<\/style>\n<\/div>\n\n\t<div id=\"gap-1738502877\" class=\"gap-element clearfix\" style=\"display:block; height:auto;\">\n\t\t\n<style>\n#gap-1738502877 {\n  padding-top: 30px;\n}\n<\/style>\n\t<\/div>\n\t\n<div class=\"container section-title-container\" ><h4 class=\"section-title section-title-center\"><b><\/b><span class=\"section-title-main\" >Simulation of processes<\/span><b><\/b><\/h4><\/div>\n\n<div class=\"row row-research\"  id=\"row-1638438173\">\n<style>\n#row-1638438173 > .col > .col-inner {\n  border-radius: 10px;\n}\n<\/style>\n<\/div>\n\n\t\t<\/div>\n\t\t\t\t\n<style>\n#col-371297817 > .col-inner {\n  padding: 30px 30px 30px 30px;\n}\n<\/style>\n\t<\/div>\n\n\t\n<\/div>\n<div class=\"row\"  id=\"row-2029755317\">\n\n\t<div id=\"col-1315461903\" class=\"col small-12 large-12\"  >\n\t\t\t\t<div class=\"col-inner text-center\"  >\n\t\t\t\n\t\t\t\n\t<div id=\"gap-755617763\" class=\"gap-element clearfix\" style=\"display:block; height:auto;\">\n\t\t\n<style>\n#gap-755617763 {\n  padding-top: 30px;\n}\n<\/style>\n\t<\/div>\n\t\n\t<div id=\"text-1265233428\" class=\"text\">\n\t\t\n<h2>Other Research Projects<\/h2>\n\t\t\n<style>\n#text-1265233428 {\n  text-align: center;\n}\n<\/style>\n\t<\/div>\n\t\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\n\t\n<\/div>\n\t<section class=\"section\" id=\"section_830803367\">\n\t\t<div class=\"bg section-bg fill bg-fill  bg-loaded\" >\n\n\t\t\t\n\t\t\t\n\t\t\t\n\n\t\t<\/div>\n\n\t\t\n\n\t\t<div class=\"section-content relative\">\n\t\t\t\n<div class=\"row row-research\"  id=\"row-285982586\">\n\n\t<div id=\"col-826148443\" class=\"col medium-4 small-12 large-4\"  >\n\t\t\t\t<div class=\"col-inner box-shadow-3-hover\" style=\"background-color:rgb(255,255,255);\" >\n\t\t\t\n\t<div class=\"is-border\"\n\t\tstyle=\"border-color:rgba(81, 86, 94, 0.5;border-radius:10px;border-width:2px 2px 2px 2px;\">\n\t<\/div>\n\t\t\t\n                \n  <div class=\"banner has-hover\" id=\"banner-511877073\">\n          <div class=\"banner-inner fill\">\n        <div class=\"banner-bg fill\" >\n            <div class=\"bg fill bg-fill \"><\/div>\n                                    \n                    <\/div>\n\t\t\n        <div class=\"banner-layers container\">\n            <div class=\"fill banner-link\"><\/div>            \n                        <\/div>\n      <\/div>\n\n            \n<style>\n#banner-511877073 {\n  padding-top: 187px;\n}\n#banner-511877073 .bg.bg-loaded {\n  background-image: 0;\n}\n<\/style>\n  <\/div>\n\n\n                <div class=\"row\"  id=\"row-1573016505\">\n                \n\t<div id=\"col-1670245734\" class=\"col small-12 large-12\"  >\n\t\t\t\t<div class=\"col-inner\"  >\n\t\t\t\n\t\t\t\n                <h2>Organization<\/h2>\n                <p><\/p>\n                <a href=\"https:\/\/www.upo.es\/cnats\/organization\/\" class=\"button primary\"  style=\"border-radius:10px;\">\n    <span>Acceder<\/span>\n  <\/a>\n\n                \t\t<\/div>\n\t\t\t\t\n<style>\n#col-1670245734 > .col-inner {\n  padding: 0px 20px 0px 20px;\n}\n<\/style>\n\t<\/div>\n\n\t\n                <\/div>\n                \t\t<\/div>\n\t\t\t\t\n<style>\n#col-826148443 > .col-inner {\n  padding: 0px 0px 0px 0px;\n  margin: 30px 0px 0px 0px;\n}\n<\/style>\n\t<\/div>\n\n\t\n\t<div id=\"col-135090979\" class=\"col medium-4 small-12 large-4\"  >\n\t\t\t\t<div class=\"col-inner box-shadow-3-hover\" style=\"background-color:rgb(255,255,255);\" >\n\t\t\t\n\t<div class=\"is-border\"\n\t\tstyle=\"border-color:rgba(81, 86, 94, 0.5;border-radius:10px;border-width:2px 2px 2px 2px;\">\n\t<\/div>\n\t\t\t\n                \n  <div class=\"banner has-hover\" id=\"banner-793812782\">\n          <div class=\"banner-inner fill\">\n        <div class=\"banner-bg fill\" >\n            <div class=\"bg fill bg-fill \"><\/div>\n                                    \n                    <\/div>\n\t\t\n        <div class=\"banner-layers container\">\n            <div class=\"fill banner-link\"><\/div>            \n                        <\/div>\n      <\/div>\n\n            \n<style>\n#banner-793812782 {\n  padding-top: 187px;\n}\n#banner-793812782 .bg.bg-loaded {\n  background-image: 0;\n}\n<\/style>\n  <\/div>\n\n\n                <div class=\"row\"  id=\"row-368742065\">\n                \n\t<div id=\"col-2041131433\" class=\"col small-12 large-12\"  >\n\t\t\t\t<div class=\"col-inner\"  >\n\t\t\t\n\t\t\t\n                <h2>Collaborations<\/h2>\n                <p><\/p>\n                <a href=\"https:\/\/www.upo.es\/cnats\/collaborations\/\" class=\"button primary\"  style=\"border-radius:10px;\">\n    <span>Acceder<\/span>\n  <\/a>\n\n                \t\t<\/div>\n\t\t\t\t\n<style>\n#col-2041131433 > .col-inner {\n  padding: 0px 20px 0px 20px;\n}\n<\/style>\n\t<\/div>\n\n\t\n                <\/div>\n                \t\t<\/div>\n\t\t\t\t\n<style>\n#col-135090979 > .col-inner {\n  padding: 0px 0px 0px 0px;\n  margin: 30px 0px 0px 0px;\n}\n<\/style>\n\t<\/div>\n\n\t\n\t<div id=\"col-961110858\" class=\"col medium-4 small-12 large-4\"  >\n\t\t\t\t<div class=\"col-inner box-shadow-3-hover\" style=\"background-color:rgb(255,255,255);\" >\n\t\t\t\n\t<div class=\"is-border\"\n\t\tstyle=\"border-color:rgba(81, 86, 94, 0.5;border-radius:10px;border-width:2px 2px 2px 2px;\">\n\t<\/div>\n\t\t\t\n                \n  <div class=\"banner has-hover\" id=\"banner-1570528939\">\n          <div class=\"banner-inner fill\">\n        <div class=\"banner-bg fill\" >\n            <div class=\"bg fill bg-fill \"><\/div>\n                                    \n                    <\/div>\n\t\t\n        <div class=\"banner-layers container\">\n            <div class=\"fill banner-link\"><\/div>            \n                        <\/div>\n      <\/div>\n\n            \n<style>\n#banner-1570528939 {\n  padding-top: 187px;\n}\n#banner-1570528939 .bg.bg-loaded {\n  background-image: 0;\n}\n<\/style>\n  <\/div>\n\n\n                <div class=\"row\"  id=\"row-456431375\">\n                \n\t<div id=\"col-1956649311\" class=\"col small-12 large-12\"  >\n\t\t\t\t<div class=\"col-inner\"  >\n\t\t\t\n\t\t\t\n                <h2>Test<\/h2>\n                <p><\/p>\n                <a href=\"https:\/\/www.upo.es\/cnats\/test\/\" class=\"button primary\"  style=\"border-radius:10px;\">\n    <span>Acceder<\/span>\n  <\/a>\n\n                \t\t<\/div>\n\t\t\t\t\n<style>\n#col-1956649311 > .col-inner {\n  padding: 0px 20px 0px 20px;\n}\n<\/style>\n\t<\/div>\n\n\t\n                <\/div>\n                \t\t<\/div>\n\t\t\t\t\n<style>\n#col-961110858 > .col-inner {\n  padding: 0px 0px 0px 0px;\n  margin: 30px 0px 0px 0px;\n}\n<\/style>\n\t<\/div>\n\n\t\n\n<style>\n#row-285982586 > .col > .col-inner {\n  border-radius: 10px;\n}\n<\/style>\n<\/div>\n\t\t<\/div>\n\n\t\t\n<style>\n#section_830803367 {\n  padding-top: 30px;\n  padding-bottom: 30px;\n  background-color: rgb(243, 245, 246);\n}\n<\/style>\n\t<\/section>\n\t\n\t<div id=\"gap-613159614\" class=\"gap-element clearfix\" style=\"display:block; height:auto;\">\n\t\t\n<style>\n#gap-613159614 {\n  padding-top: 30px;\n}\n<\/style>\n\t<\/div>\n\t\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":1,"featured_media":1040,"parent":0,"menu_order":27,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-241","page","type-page","status-publish","has-post-thumbnail","hentry"],"acf":[],"_links":{"self":[{"href":"https:\/\/www.upo.es\/cnats\/wp-json\/wp\/v2\/pages\/241","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.upo.es\/cnats\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.upo.es\/cnats\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.upo.es\/cnats\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.upo.es\/cnats\/wp-json\/wp\/v2\/comments?post=241"}],"version-history":[{"count":15,"href":"https:\/\/www.upo.es\/cnats\/wp-json\/wp\/v2\/pages\/241\/revisions"}],"predecessor-version":[{"id":811,"href":"https:\/\/www.upo.es\/cnats\/wp-json\/wp\/v2\/pages\/241\/revisions\/811"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.upo.es\/cnats\/wp-json\/wp\/v2\/media\/1040"}],"wp:attachment":[{"href":"https:\/\/www.upo.es\/cnats\/wp-json\/wp\/v2\/media?parent=241"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}