Blar i NTNU Open på forfatter "van Erp, Titus Sebastiaan"
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Path sampling with memory reduction and replica exchange to reach long permeation timescales
Vervust, Wouter; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan; Ghysels, An (Journal article, 2023)Assessing kinetics in biological processes with molecular dynamics simulations remains a computational and conceptual challenge, given the large time and length scales involved. For kinetic transport of biochemical compounds ... -
Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling
Riccardi, Enrico; Krämer, Andreas; van Erp, Titus Sebastiaan; Ghysels, An (Journal article, 2021)Several simulations strategies have emerged to predict the permeability of solutes across membranes, which is important for many biological or industrial processes such as drug design. The widespread inhomogeneous ... -
Predicting Silica Deposition from Superheated, Pressurized Steam Using Numerical Modeling of Nucleation, Agglomeration and Deposition
Bordvik, Silje; van Erp, Titus Sebastiaan; Ucar, Seniz; Næss, Erling (Peer reviewed; Journal article, 2023)A model that can be used to quantify silica deposition from superheated depressurized steam is developed. Classical nucleation theory, agglomeration and deposition onto a wall are combined in a numerical model that calculates ... -
PyRETIS: A well-done, medium-sized python library for rare events
Lervik, Anders; Riccardi, Enrico; van Erp, Titus Sebastiaan (Journal article, 2017)Transition Path Sampling techniques are becoming common approaches in the study of rare events at the molecular scale. More efficient methods, such as transition interface sampling (TIS) and replica exchange transition ... -
Rare event simulations reveal subtle key steps in aqueous silicate condensation
Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat; Lervik, Anders; van Erp, Titus Sebastiaan (Journal article; Peer reviewed, 2017)A replica exchange transition interface sampling (RETIS) study combined with Born-Oppenheimer molecular dynamics (BOMD) is used to investigate the dynamics, thermodynamics and mechanism of the early stages of the silicate ... -
The role of pressure and defects in the wurtzite to rock salt transition in cadmium selenide
Lervik, Anders; Svenum, Ingeborg-Helene; Wang, Zhaohui; Cabriolu, Raffaela; Riccardi, Enrico; Andersson, Stefan; van Erp, Titus Sebastiaan (Peer reviewed; Journal article, 2022)Using molecular dynamics and path sampling techniques we investigated the effect of pressure and defects in the wurtzite to rock salt transition in cadmium selenide (CdSe). In the pressure range 2–10 GPa, rate constants ... -
Teaching complex molecular simulation algorithms: Using self‐evaluation to tailor web‐based exercises at an individual level
Dahlen, Oda; Lervik, Anders; Aarøen, Ola; Cabriolu, Raffaela; Lyng, Reidar; van Erp, Titus Sebastiaan (Peer reviewed; Journal article, 2020)It is quite challenging to learn complex mathematical algorithms used in molecular simulations, stressing the importance of using the most advantageous teaching methods. Ideally, individuals should learn at their pace and ... -
Thin film breakage in oil–in–water emulsions, a multidisciplinary study
Aarøen, Ola; Riccardi, Enrico; van Erp, Titus Sebastiaan; Sletmoen, Marit (Peer reviewed; Journal article, 2022)Coalescence is a critical phenomenon in separation and transport processes. An improved understanding of coalescence can enhance current models predicting emulsion stability and separation. We here report a combined ... -
Using PyRETIS to study electron transfer reactions between Ru(II)/Ru(III) in an aqueous solution
Welfler, Benjamin (Master thesis, 2022)I denne avhandlingen ble ab initio molecular dynamics-simuleringer (AIMD) av elektron selvutvekslingsreaksjonen mellom Ru(II) og Ru(III) i en vandig løsning utført sammen med "rare-event path sampling" metoden RETIS fra ...