Ab initio investigation of intermolecular interactions in solid benzene

A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive contribution to the interaction energy. The zero-point-energy correction and non-additive contributions to the interaction energy are treated using density functional methods. The experimental crystal lattice constants of the solid benzene are reproduced, and the value of 480 meV/molecule is calculated for its cohesive energy

Modeling adsorption in metal-organic frameworks with open metal sites : propane/propylene separations

We present a new approach for modeling adsorption in metal-organic frameworks (MOFs) with unsaturated metal centers and apply it to the challenging propane/propylene separation in copper(II) benzene-1,3,5-tricarboxylate (CuBTC). We obtain information about the specific interactions between olefins and the open metal sites of the MOP using quantum mechanical density functional theory. A proper consideration of all the relevant contributions to the adsorption energy enables us to extract the component that is due to specific attractive interactions between the pi-orbitals of the alkene and the coordinatively unsaturated metal. This component is fitted using a combination of a Morse potential and a power law function and is then included into classical grand canonical Monte Carlo simulations of adsorption. Using this modified potential model, together with a standard Lennard-Jones model, we are able to predict the adsorption of not only propane (where no specific interactions are present), but also of propylene (where specific interactions are dominant). Binary adsorption isotherms for this mixture are in reasonable agreement with ideal adsorbed solution theory predictions. We compare our approach with previous attempts to predict adsorption in MOFs with open metal sites and suggest possible future routes for improving our model

Computational chemistry for graphene-based energy applications: progress and challenges

YesResearch in graphene-based energy materials is a rapidly growing area. Many graphene-based energy applications involve interfacial processes. To enable advances in the design of these energy materials, such that their operation, economy, efficiency and durability is at least comparable with fossil-fuel based alternatives, connections between the molecular-scale structure and function of these interfaces are needed. While it is experimentally challenging to resolve this interfacial structure, molecular simulation and computational chemistry can help bridge these gaps. In this Review, we summarise recent progress in the application of computational chemistry to graphene-based materials for fuel cells, batteries, photovoltaics and supercapacitors. We also outline both the bright prospects and emerging challenges these techniques face for application to graphene-based energy materials in future.vesk

From double-four-ring germanosilicates to new zeolites : in silico investigation

The authors acknowledge financial support from the Grant Agency of the Czech Republic (Center of Excellence—P106/12/G015). R.E.M. thanks the Royal Society for provision of an industry fellowship and the E.P.S.R.C. for funding (EP/K025112/1).To date, the majority of zeolites have been prepared by the solvothermal route using organic structure directing agents. Two new zeolites with structural codes PCR and OKO were recently prepared from UTL germanosilicate by removal of the double-four ring (D4R) connecting the dense two-dimensional layers [Nature Chem. 2013, 5, 628]. The corresponding experimental protocol, Assembly-Disassembly-Organization-Reassembly (ADOR), is explored in this contribution with an in silico investigation. The structure and properties of hypothetical zeolites that could be obtained from zeolites with IWW, IWV, IWR, ITR, and ITH topologies using the ADOR protocol are reported based on a computational investigation. A total of 20 new structures are presented together with their characteristics.PostprintPeer reviewe

Online gallery using J2EE with JPA

Cílem práce je vytvořit webovou aplikaci galerie na platformě Java 2 Enterprise Edition za použití frameworku Struts 2 a Java Persistence Api společně s Oracle Toplink jako databázové vrstvy. Práce bude obsahovat E-R model a jeho detailní rozbor. Použity budou taktéž návrhové vzory jako MVC (Model View Controller) nebo interceptor a knihovny pro práci s obrázky v javě (ořezávání, vytváření náhledů). Frontendová část galerie bude optimalizována pro internetové vyhledávače (SEO) a bude využívat javascriptového frameworku MooTools. Jako aplikační server je zvolen Tomcat, jako databáze PostgreSQL.The goal of this bachelor thesis is to develop an internet gallery application based on the Java 2 Enterprise Edition Platform using the Struts 2 framework and Java Persistence Api together with Oracle Toplink as a database layer. The thesis will include a database E-R model and its detail analysis. Objected oriented patterns such as MVC (Model View Controller) or interceptor and Java libraries for working with images (resizing, making thumbnails) will also be used. The frontend part will be optimized for various search engines and will also use the Javascript framework MooTools. An application server Tomcat hase been chosen to deploy the application while PostgreSQL will serve as a database engine.Katedra informačních technologiíCílem práce bylo vytvoření webové aplikace za použití pokročilých Java technologií. Na základě posudku vedoucí práce byl zadaný cíl práce naplněn. Logická a stylistická úroveň práce jsou nadprůměrné. Autor nastudoval pokročilé technologie a prokázal schopnost samostatné tvůrčí práce. Praktická část práce je vypracována nadprůměrně. Výsledná aplikace je v praxi plně použitelná, části práce lze použít i jako tutoriály. Odpovědi na otázky státní závěrečné zkoušky odpovídají celkovému hodnocení výborně. Státní závěrečná zkouška na velmi dobré úrovni. Bakalářská práce svojí úrovní převyšuje běžný standard, a proto byla navržena komisí pro SZZ na Cenu děkana.Dokončená práce s úspěšnou obhajobo

Use of the OCL language in Enterprise Architect models

Diplomová práce se věnuje využití jazyka Object Constraint Language (OCL) v objektově orientovaných modelech. Jako prostředí pro práci s OCL byl původně vybrán modelovací nástroj Enterprise Architect (EA). Vzhledem ke zjištění nedostatečné podpory jazyka OCL v EA se práce věnuje také nalezení vhodného OCL prostředí. Dále se zabývá vývojem OCL pluginu pro platformu Eclipse umožňujícího generovat validační kód pro kontrolu diagramů tříd vyvářených v rámci kurzů objektově orientovaného modelování.The main purpose of this master thesis is to describe how Object Constraint Language (OCL) can be used in object-oriented models. The modeling tool Enterprise Architect (EA) had been originally selected as an OCL environment but was evaluated insufficient. The thesis is therefore focused on finding a suitable OCL environment as well. The thesis is also devoted to the development of an OCL plugin for the Eclipse platform. The developed plugin functions as a validation code generator for checking class diagrams created in object-oriented modeling courses.Katedra softwarových technologiíVydařená diplomová práce, která se skládá z několika částí. V první části DP v souladu se zadáním byl popsán jazyk OCL a jeho využití. V části druhé je podrobně zdokumentován stav implementace jazyka OCL v komerčním CASE nástroji Enterprise Architect. Dle oponenta se diplomantovi podařilo splnit cíle diplomové práce. Struktura textu je jasná, logická a přehledná. Student výborně prezentoval výsledky své práce a zodpověděl dotazy vedoucího práce i členů komise

Strong CO2 adsorption in narrow-pore ADOR zeolites: A combined experimental and computational study on IPC-12 and related structures

The ADOR method of synthesizing new zeolites has yielded a range of innovative siliceous materials featuring narrow pores, which facilitate relatively strong CO2 binding. This combined experimental and computational study investigates the adsorption properties of known ADOR materials (isoreticular zeolites of the UTL family and zeolites synthesized from UOV, *CTH, IWR, and IWW parent materials), as well as hypothetical ADOR zeolites derived from UOV, IWR, and IWW. The adsorption heat of carbon dioxide on the investigated ADOR materials was ascertained through i) a series of isotherms measured at 278–318 K and ii) Monte Carlo simulations at 300 K utilizing the DFT/CC technique. Consistently higher heats of CO2 adsorption found in -D4R materials (double four-membered ring interlayer linker removed from a parent zeolite) indicate stronger dispersion interactions compared to their -S4R counterparts (single four-membered ring removed). Among ADOR zeolites, IPC-12 (UOV-D4R) was identified as a zeolite possessing the strongest CO2 binding (heat of adsorption at the zero-coverage limit of 37.3 and 37.9 kJ/mol, as determined by experiment and theory, respectively). This high adsorption energy can be attributed to a distinct structural pattern featuring an elongated shape, which effectively accommodates CO2. Comparable structural patterns to IPC-12 were also detected in as-yet hypothetical ADOR products (IWR-D4R and IWW-D4R)