{"id":2,"date":"2017-03-28T11:31:24","date_gmt":"2017-03-28T11:31:24","guid":{"rendered":"http:\/\/sites.nd.edu\/emarinrimoldi\/?page_id=2"},"modified":"2017-03-30T00:26:10","modified_gmt":"2017-03-30T04:26:10","slug":"sample-page","status":"publish","type":"page","link":"https:\/\/sites.nd.edu\/emarinrimoldi\/sample-page\/","title":{"rendered":"Research"},"content":{"rendered":"

Phase Equilibria Thermodynamics of Water and Ionic Liquids<\/strong><\/p>\n

Ionic Liquids (ILs) have emerged as potential substitutes for common organic solvents for industrial applications. ILs present many interesting thermodynamic and transport properties that suggest their utilization in carbon capture, catalysis or energy storage technologies. These properties can be tuned by means of modifying the constituent ions or by varying the concentration of the impurities present in the system. Many experimental and computational studies have pointed to the fact that ILs are hygroscopic and that the presence of water can have a dramatic effect on IL properties such as density, viscosity or surface tension. In this work, <\/span>Gibbs Ensemble Monte Carlo simulations were used to calculate absorption isotherms of water in three imidazolium-based Ionic Liquids: ([C4MIM][PF6]), ([C4MIM][TF2N]) and ([C4MIM][Cl]). An systematic evaluation of several modified water models and various IL force fields was conducted. The main conclusion of the study is that, to consistently model water absorption, force fields that include effects such as polarization are likely necessary.<\/span><\/p>\n

Development of the Discrete Fractional Component Monte Carlo Method<\/strong><\/p>\n

In the Discrete Fractional Component Monte Carlo\u00a0method, an expanded ensemble is constructed using a parameter\u00a0that modulates the\u00a0intermolecular interactions of a single\u00a0molecule with the rest of the system. Changes to are\u00a0preformed discretely, allowing the measurement of thermodynamic\u00a0properties only when\u00a0a particle is in a fully coupled state.\u00a0The set of values are specified\u00a0by the user, offering flexibility of controlling the gradual insertion\u00a0and deletion of molecules.\u00a0This method is combined with a molecular fragment sampling scheme that\u00a0allows efficient sampling of molecules with intramolecular\u00a0degrees of freedom. Finally, the technique is used to estimate\u00a0the transfer and solvation free energies of a test system\u00a0comprising\u00a0hexane and water.<\/p>\n

Development of Cassandra, an open-source Monte Carlo code<\/strong><\/p>\n

Perhaps the biggest hurdle in Monte Carlo molecular simulations is the lack of\u00a0reusable software. As opposed to molecular dynamics (MD) or quantum mechanics (QM) methods, Monte Carlo codes\u00a0are not widely available, easy to use nor routinely used by a large community. This is not surprising. MD and QM methods are essentially concerned with\u00a0solving a single equation (i.e. Newton or Schroedinger equation), whereas MC\u00a0techniques require the user to use system-dependent moves to guarantee\u00a0correct configurational sampling. For\u00a0instance, polydisperse polymeric systems will require a connectivity-altering\u00a0and concerted rotation\u00a0MC moves\u00a0typical phase equilibria calculation will require\u00a0a destruction or creation move to attain equality of chemical potentials. It\u00a0is this diversity of moves that makes it hard to create a general\u00a0purpose MC code capable of simulating any chemical system.\u00a0To address this problem, the open-source MC code Cassandra has been\u00a0under active development\u00a0over the past ten years at the University of Notre Dame. Some of the goals\u00a0of this project include the development and implementation of\u00a0advanced sampling methods in order to simulate molecules with complex\u00a0topologies, the design of a reusable software to ease the implementation of\u00a0new methods and the creation of\u00a0tools to make the code easy to use.<\/p>\n","protected":false},"excerpt":{"rendered":"

Phase Equilibria Thermodynamics of Water and Ionic Liquids Ionic Liquids (ILs) have emerged as potential substitutes for common organic solvents for industrial applications. ILs present many interesting thermodynamic and transport properties that suggest their utilization in carbon capture, catalysis or … Continue reading →<\/span><\/a><\/p>\n","protected":false},"author":2485,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"open","template":"","meta":{"footnotes":""},"class_list":["post-2","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/sites.nd.edu\/emarinrimoldi\/wp-json\/wp\/v2\/pages\/2","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sites.nd.edu\/emarinrimoldi\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sites.nd.edu\/emarinrimoldi\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/emarinrimoldi\/wp-json\/wp\/v2\/users\/2485"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/emarinrimoldi\/wp-json\/wp\/v2\/comments?post=2"}],"version-history":[{"count":4,"href":"https:\/\/sites.nd.edu\/emarinrimoldi\/wp-json\/wp\/v2\/pages\/2\/revisions"}],"predecessor-version":[{"id":85,"href":"https:\/\/sites.nd.edu\/emarinrimoldi\/wp-json\/wp\/v2\/pages\/2\/revisions\/85"}],"wp:attachment":[{"href":"https:\/\/sites.nd.edu\/emarinrimoldi\/wp-json\/wp\/v2\/media?parent=2"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}