Essays about: "energetics"

Showing result 1 - 5 of 6 essays containing the word energetics.

  1. 1. Theoretical investigation of α-iron chromium carbide (α-Fe/Cr7C3) interfaces

    University essay from Malmö universitet/Institutionen för materialvetenskap och tillämpad matematik (MTM)

    Author : Hussein Al-Hussein; [2023]
    Keywords : Alpha-iron; Chromium carbide; Cr7C3; Fe; Theoretical investigation; Orthorhombic; X-ray diffraction pattern; XRD; VASP; VESTA; Body-centered-cubic; Ferrite; Density functional theory; DFT; Surface relaxation; Simulation; Calculation; Energy relaxation; Slab models; Coherency; Surface energy; Interfacial energy; Alfa-järn; Kromkarbid; Cr7C3; Fe; Teoretisk undersökning; Ortorombisk; Röntgendiffraktion; XRD; VASP; VESTA; Ytenergi; Koherent; Simulering; Beräkning; Järnkarbid; DFT; Täthetsfunktionalanalys;

    Abstract : This master thesis presents a theoretical investigation of the energy and stability of interfaces in iron-carbide compounds, specifically focusing on the α-Fe/Cr7C3 system. The study aims to fill the gap in knowledge regarding the surface energetics of these interfaces using Density Functional Theory (DFT). READ MORE

  3. 2. Quantum mechanical modelling and electrochemical stability of sodium based glassy electrolyte for all-solid-state batteries

    University essay from KTH/Materialvetenskap

    Author : Carolina Falk; Linnéa Johansson; [2022]
    Keywords : Quantum mechanical modelling; solid state batteries; solid electrolyte; glassy electrolyte; density functional theory; electrochemical stability; Kvantmekanisk modellering; solida batterier; fast elektrolyt; elektrokemisk stabilitet;

    Abstract : Increasing energy demand draws attention to new materials for improving current energy storage technologies. Particular interest is directed at solid state batteries and glass Na3ClO electrolyte is a promising candidate. READ MORE

  4. 3. Development of a Method to Predict the Adhesion of Industrial Paint Coating

    University essay from KTH/Fiber- och polymerteknologi

    Author : Akheen Sadik; [2022]
    Keywords : Contact angle technique; optical tensiometer; paint coating; adhesion promoter; silane; kontaktvinkel; optisk tensiometer; ytbehandling; adhesion; silan;

    Abstract : I samarbete med Sherwin-Williams AB, utvecklades en metod med kontaktvinkelmätning för att teoretiskt uppskatta vätbarhet och vidhäftningsförmåga av industriella färger på stålsubstrat. Optisk tensiometer och Youngs ekvation kombinerat med OWRK beräkningsmodell användes för att bestämma ytenergier. READ MORE

  5. 4. Chemical Vapor Deposition Growth and Density Functional Theory Calculations of Trilayer Graphene

    University essay from KTH/Skolan för informations- och kommunikationsteknik (ICT)

    Author : Mohamed Atwa; [2016]
    Keywords : ;

    Abstract : Density functional theory was employed to investigate the energetics of ABA, ABC, and intermediary stacked phases for both pristine and s-triazine functionalized graphene trilayers. The energy of the ABC-stacked phase relative to the pristine ABA-stacked ground state showed a 94% increase when s-triazine was adsorbed to the graphene surface, confirming previous studies of the ability of s-triazine to facilitate the ABC to ABA phase-transition. READ MORE

  6. 5. Energetics of cholesterol-modulated membrane permeabilities. A simulation study

    University essay from Institutionen för cell- och molekylärbiologi

    Author : Christian Wennberg; [2011]
    Keywords : Molecular dynamics; permeability; cholesterol; lipid bilayer; umbrella simulation; potential of mean force;

    Abstract : Molecular dynamics simulations were used to study the permeation of four different solutesthrough different cholesterol containing lipid bilayers. In all bilayers the limiting permeationbarrier shifted towards the hydrophobic core, as the cholesterol concentration was increased. READ MORE