Blar i NTNU Open på forfatter "Trinh, Thuat"
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A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon
Trinh, Thuat; van Erp, Titus Sebastiaan; Bedeaux, Dick; Kjelstrup, Signe; Grande, Carlos Adolfo (Journal article; Peer reviewed, 2015)Thermodynamic equilibrium for adsorption means that the chemical potential of gas and adsorbed phase are equal. A precise knowledge of the chemical potential is, however, often lacking, because the activity coefficient of ... -
A thermodynamic study of the hydrogen dissociation by the Small System Method and the reactive force field ReaxFF
Eriksen, Nora Meling (Master thesis, 2016)The aim of this thesis was to study the reaction 2H=H2 using the reactive interaction potential ReaxFF. This was done by performing a thermodynamic study, using the ReaxFF and the Small System Method (SSM). The results ... -
Bridging scales with thermodynamics: From nano to macro
Kjelstrup, Signe; Schnell, Sondre K.; Vlugt, Thijs J.H.; Simon, Jean-Marc; Bardow, André; Bedeaux, Dick; Trinh, Thuat (Journal article; Peer reviewed, 2014)We have recently developed a method to calculate thermodynamic properties of macroscopic systems by extrapolating properties of systems of molecular dimensions. Appropriate scaling laws for small systems were derived using ... -
Coverage degrees of colloids on electrochemical electrodes and signal amplification for anti-citrullinated peptide antibody detection
Vu, Thanh Tien; Song, Sojin; Lai, Hien DN; Mai, Ngoc Lan; Trinh, Thuat; Do, Ha TP; Huynh, Dai Phu-; Nguyen, Anh H (Peer reviewed; Journal article, 2020)Gold nanoparticles (AuNPs) have been used to increase the power of electrochemical biosensors. However, densities and pattern distributions of AuNPs colloids have not been determined yet. In this report, we attempt identifying ... -
Degradation of the chemotherapy drug 5-fluorouracil on medical-grade silver surfaces
Risinggård, Helene Kjær; Cooil, Simon Phillip; Mazzola, Federico; Hu, Di; Kjærvik, Marit; Østli, Elise Ramleth; Patil, Nilesh; Preobrajenski, Alexei; Evans, Andrew; Breiby, Dag Werner; Trinh, Thuat; Wells, Justin (Journal article; Peer reviewed, 2018) -
Diffusion of gas mixtures in the sI hydrate structure
Waage, Magnus Heskestad; Trinh, Thuat; van Erp, Titus Sebastiaan (Journal article; Peer reviewed, 2018)Replacing methane with carbon dioxide in gas hydrates has been suggested as a way of harvesting methane, while at the same time storing carbon dioxide. Experimental evidence suggests that this process is facilitated if gas ... -
Elastic and thermodynamic properties of the major clinker phases of Portland cement: Insights from first principles calculations
Mai, Ngoc Lan; Hoang, Nguyen-Hieu; Do, Ha T.; Pilz, Monika; Trinh, Thuat (Peer reviewed; Journal article, 2021)Portland based cement is one of the most popular materials used in the civil and construction applications. Reliable computational methods to provide an insight into the underlying mechanics of the major phases of this ... -
Elucidating the role of tetraethylammonium in the silicate condensation reaction from Ab initio molecular dynamics simulations
Mai, Ngoc Lan; Do, Ha T.; Hoang, Nguyen-Hieu; Nguyen, Anh H.; Tran, Khanh-Quang; Meijer, Evert Jan; Trinh, Thuat (Journal article; Peer reviewed, 2020)The understanding of the formation of silicate oligomers in the initial stage of zeolite synthesis is important. The use of organic structure-directing agents (OSDAs) is known to be a key factor in the formation of different ... -
A first-principles insight into thermodynamic and mechanical properties of Xonotlite and Wollastonite phases of high temperature geothermal well cement
Hoang, Nguyen-Hieu; Ha, Do Tuong; Trinh, Thuat (Peer reviewed; Journal article, 2023)This study investigates the thermodynamic and mechanical properties of two common calcium silicate phases, xonotlite (Ca6Si6O17(OH)2) and wollastonite (CaSiO3), in high temperature geothermal well cement using first-principles ... -
Fuel characterization and thermal degradation kinetics of biomass from phytoremediation plants
Tran, Khanh-Quang; Werle, Sebastian; Trinh, Thuat; Magdziarz, Aneta; Sobek, Szymon; Pogrzeba, Marta (Journal article; Peer reviewed, 2020)Biomass obtained from phytoremediation energy crops Miscanthus x giganteus and Sida hermaphrodita planted on different soils contaminated with heavy metals was thermogravimetrically studied and kinetically analyzed, assuming ... -
Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol
Mahmoodinia, Mehdi; Trinh, Thuat; Åstrand, Per-Olof; Tran, Quang Khanh (Journal article; Peer reviewed, 2017)Catalytic decomposition of ethylene glycol on the Pt13 cluster was studied as a model system for hydrogen production from a lignocellulosic material. Ethylene glycol was chosen as a starting material because of two reasons, ... -
Heat transport through a solid-solid junction: the interface as an autonomous thermodynamic system
Rurali, R.; Colombo, L.; Cartoixà, X.; Wilhelmsen, Øivind; Trinh, Thuat; Bedeaux, Dick; Kjelstrup, Signe (Journal article; Peer reviewed, 2016-04)We perform computational experiments using nonequilibrium molecular dynamics simulations, showing that the interface between two solid materials can be described as an autonomous thermodynamic system. We verify the local ... -
How do the doping concentrations of N and B in graphene modify the water adsorption?
Pham, Thi Tan; Pham, Thanh Ngoc; Chihaia, Viorel; Vu, Quang Anh; Trinh, Thuat; Pham, Trung Thanh; Van Thang, Le; Son, Do Ngoc (Peer reviewed; Journal article, 2021)Understanding the interaction of water and graphene is crucial for various applications such as water purification, desalination, and electrocatalysis. Experimental and theoretical studies have already investigated water ... -
Initial degradation mechanism of salicylic acid via electrochemical process
Mai, Ngoc Lan; Ambauen, Noemi; Halle, Cynthia; Meyn, Thomas; Trinh, Thuat (Peer reviewed; Journal article, 2021)Salicylic acid is a common chemical used in the pharmaceutical industry. Much attention has been paid in recent years to the elimination of this contaminant from the water by electrochemical oxidation. However, there is ... -
Insight into the role of excess hydroxide ions in silicate condensation reactions
Do, Tuong Ha; Tong, Hien Duy; Tran, Khanh-Quang; Meijer, Evert Jan; Trinh, Thuat (Peer reviewed; Journal article, 2023)The formation of silicate oligomers in the early stages is key to zeolite synthesis. The pH and the presence of hydroxide ions are important in regulating the reaction rate and the dominant species in solutions. This paper ... -
Insights into the Kinetics of Intermediate Formation during Electrochemical Oxidation of the Organic Model Pollutant Salicylic Acid in Chloride Electrolyte
Ambauen, Noemi; Muff, Jens; Mai, Ngoc Lan; Halle, Cynthia; Trinh, Thuat; Meyn, Thomas (Journal article; Peer reviewed, 2019)The present study investigated the kinetics and formation of hydroxylated and chlorinated intermediates during electrochemical oxidation of salicylic acid (SA). A chloride (NaCl) and sulfate (Na2SO4) electrolyte were used, ... -
Local thermodynamic description of isothermal single-phase flow in porous media
Galteland, Olav; Rauter, Michael Tobias; Bratvold, Mina S.; Trinh, Thuat; Bedeaux, Dick; Kjelstrup, Signe (Journal article; Peer reviewed, 2022)Darcy's law for porous media transport is given a new local thermodynamic basis in terms of the grand potential of confined fluids. The local effective pressure gradient is determined using non-equilibrium molecular dynamics, ... -
Mechanical instability of monocrystalline and polycrystalline methane hydrates
Wu, Jianyang; Ning, Fulong; Trinh, Thuat; Kjelstrup, Signe; Vlugt, Thijs J.H.; He, Jianying; Skallerud, Bjørn Helge; Zhang, Zhiliang (Journal article; Peer reviewed, 2015)Despite observations of massive methane release and geohazards associated with gas hydrate instability in nature, as well as ductile flow accompanying hydrate dissociation in artificial polycrystalline methane hydrates ... -
Mechanism of proton transport in water clusters and the effect of electric fields: A DFT study
Vu, Nam H.; Dong, Hieu C.; Nguyen, My V.; Hoang, Dzung; Trinh, Thuat; Phan, Thang Bach (Journal article, 2021)Proton transport inside metal organics frameworks (MOFs) plays an important role to understand and develop a new type of material for a high conductivity application. One of the possible pathways of this process is via ... -
On the relation between the Langmuir and thermodynamic flux equations
van Erp, Titus Sebastiaan; Trinh, Thuat; Kjelstrup, Signe; Glavatskiy, Kirill (Journal article; Peer reviewed, 2014-01-22)Despite its approximative nature, the Langmuir theory has shown to be a very successful approach to describe experimental adsorption isotherms. Langmuir kinetics is based on systems of non-interacting particles that can ...