Tiago Fonseca

Tiago Fonseca
University of Aveiro | UA · CICECO - Centre for Research in Ceramics and Composite Materials

Master of Engineering

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20172018201920202021202220230.00.20.40.60.81.0
20172018201920202021202220230.00.20.40.60.81.0
20172018201920202021202220230.00.20.40.60.81.0
20172018201920202021202220230.00.20.40.60.81.0
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Figure 5. Structural formulas of the compounds studied in this work....
Ethanol's experimental (ρ exp ) and computed (ρ MD ) density and...
Experimental properties studied for binary (ethanol/solute) or unary...
Influence of Ethanol Parametrization on Diffusion Coefficients Using OPLS-AA Force Field
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Full-text available
  • Apr 2023
Molecular dynamics simulations employing the all-atom optimized potential for liquid simulations (OPLS-AA) force field were performed for determining self-diffusion coefficients (D11) of ethanol and tracer diffusion coefficients (D12) of solutes in ethanol at several temperature and pressure conditions. For simulations employing the original OPLS-A...
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