Search for: molecular-dynamics-simulation-methods
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    Study of microstructural growth under cyclic martensite phase transition in shape memory alloys; A molecular dynamics approach

    , Article Journal of Intelligent Material Systems and Structures ; 2021 ; 1045389X (ISSN) Moravej, S. A ; Taghibakhshi, A ; Nejat Pishkenari, H ; Arghavani, J ; Sharif University of Technology
    SAGE Publications Ltd  2021
    Shape memory alloys are referred to as a group of alloys that can retrieve the permanent deformation and strain applied to them and eventually return to their original form. So far, various studies have been done to determine the behavior of these alloys under cyclic loading. Most of the studies have mainly been conducted by using the foundations of Continuum Mechanics in order to examine the properties of memory alloys. In this study, instead of using the Continuum Mechanics, a Molecular Dynamics simulation method using Lennard-Jones potential is utilized. The changes in the behavior and properties of memory alloy under cyclic loading are being examined. First, the functional form... 

    Microscopic insight into kinetics of inorganic scale deposition during smart water injection using dynamic quartz crystal microbalance and molecular dynamics simulation

    , Article Industrial and Engineering Chemistry Research ; Volume 59, Issue 2 , 2020 , Pages 609-619 Mirzaalian Dastjerdi, A ; Kargozarfard, Z ; Najafi, B ; Taghikhani, V ; Ayatollahi, S ; Sharif University of Technology
    American Chemical Society  2020
    Inorganic scale deposition has been found to affect many industrial processes, including water injection into the oil reservoirs. The incompatibility of high sulfate ion content of seawater with formation water containing calcium ions results in formation damage and production decline. In this study, several simultaneous techniques are utilized for qualitative and quantitative analyses of calcium sulfate scale to get more insight into the formation damage during smart water flooding at micro and nanoscales. In the experimental section, calcium sulfate deposition due to the mixing of the formation water and seawater samples was investigated using the dynamic quartz crystal microbalance... 

    PASylation enhances the stability, potency, and plasma half-life of interferon α-2a: A molecular dynamics simulation

    , Article Biotechnology Journal ; Volume 15, Issue 8 , 2020 Shamloo, A ; Rostami, P ; Mahmoudi, A ; Sharif University of Technology
    Wiley-VCH Verlag  2020
    In this study, the effectiveness of PASylation in enhancing the potency and plasma half-life of pharmaceutical proteins has been accredited as an alternative technique to the conventional methods such as PEGylation. Proline, alanine, and serine (PAS) chain has shown some advantages including biodegradability improvement and plasma half-life enhancement while lacking immunogenicity or toxicity. Although some experimental studies have been performed to find the mechanism behind PASylation, the detailed mechanism of PAS effects on the pharmaceutical proteins has remained obscure, especially at the molecular level. In this study, the interaction of interferon α-2a (IFN) and PAS chain is...