TV

T.J.H. Vlugt

347 records found

Methane pyrolysis is a promising route for low-emission hydrogen (H2) production, with solid carbon as a potentially valuable byproduct. Despite this potential, the economic feasibility of Catalytic Methane Pyrolysis (CMP) with fluidized bed reactors (FBR) has been ins ...
Heat pumps, which recycle waste heat, are a promising technology for reducing CO2 emissions. Efficiently using low-grade waste heat remains challenging due to the limitations of standard heat exchangers and the need for more effective working fluids. This work introduc ...
Experimental screening of Metal Organic Frameworks (MOFs) for separation applications can be costly and time-consuming. Computational methods can provide many benefits in this process, as expensive compounds and a wide range of operating conditions can be tested while crucial mec ...
Computation of the excess entropy (Formula presented.) from the second-order density expansion of the entropy holds strictly for infinite systems in the limit of small densities. For the reliable and efficient computation of (Formula presented.) it is important to understand fini ...
One of the most promising energy carriers for transport applications are hydrogen-based energy carriers. NaBH4 is a hydrogen energy carrier and produces hydrogen bubbles when it is dissolved in water. The formation of hydrogen bubbles hinders experimental measurements ...
Nitric oxide, NO, is a free radical that forms dimers, (NO)2, at its vapor–liquid coexisting temperatures. In this work, we developed an all-atom force field for NO and (NO)2. To assess the performance of this force field, we computed the vapor–liquid equilibrium (VLE) properties ...
Cyclopentyl methyl ether (CPME) is a promising green solvent due to its eco-friendly properties; it is produced by adding methanol (MeOH) to cyclopentene. Separation of the resulting product mixture containing CPME and MeOH is critical, and it requires vapor-liquid equilibrium (V ...
Accurate conductivity predictions of KOH(aq) are crucial for electrolysis applications. OH– is transferred in water by the Grotthuss transfer mechanism, thereby increasing its mobility compared to that of other ions. Classical and ab initio molecular dynamics struggle to capture ...

Molecular insight into hydrogen storage in clathrate hydrates

The effect of different promoters on the spontaneous nucleation of hydrogen hydrates studied via microsecond-scale molecular dynamics simulations

Hydrate-based H2 storage is based on the mechanism of trapping H2 in water-based structures that are environmentally friendly and cost-efficient. Understanding the effects of common promoters on hydrate-based H2 storage at the molecular level is crucial for designing efficient st ...
Adsorption simulations often assume a rigid framework, which can be exploited by replacing the expensive framework-adsorbate energy/force evaluation by interpolation of a precomputed energy grid. We present the implementation in RASPA3 of a triquintic interpolation algorithm by B ...
Non-polarizable force fields fail to accurately predict free energies of aqueous electrolytes without compromising the predictive ability for densities and transport properties. A new approach is presented in which (1) TIP4P/2005 water and scaled charge force fields are used to d ...
We explore the impact of force field parameters and reaction equilibrium on the scaling behavior towards the critical point in reactive binary systems, focusing on NO 2/N 2O 4. This system can be considere ...
Molecular-based equations of state for describing the thermodynamics of chain molecules are often based on mean-field like arguments that reduce the problem of describing the interactions between chains to a simpler one involving only nonbonded monomers. While for dense liquids s ...
The confinement effect of porous materials on the thermodynamical equilibrium of the CO2 hydrogenation reaction presents a cost-effective alternative to transition metal catalysts. In metal-organic frameworks, the type of metal center has a greater impact on the enhanc ...
Experimentally determining thermophysical properties for various compositions commonly found in CO2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and Molecular Dynamics (MD) simulations of CO2 rich ...
Linear regression (LR) is used to predict thermochemical properties of alkanes at temperatures (0–1000) K to study chemical reaction equilibria inside zeolites. The thermochemical properties of C1 until C10 isomers reported by Scott are used as training data sets in the LR model ...
H2-CO2 mixtures find wide-ranging applications, including their growing significance as synthetic fuels in the transportation industry, relevance in capture technologies for carbon capture and storage, occurrence in subsurface storage of hydrogen, and hydrog ...

Ultrasound enhanced diffusion in hydrogels

An experimental and non-equilibrium molecular dynamics study

Focused ultrasound has experimentally been found to enhance the diffusion of nanoparticles; our aim with this work is to study this effect closer using both experiments and non-equilibrium molecular dynamics. Measurements from single particle tracking of 40 nm polystyrene nanopar ...
The series of metal–organic frameworks M-MOF-74 gained popularity in the field of capture and separation of CO2 due to the presence of numerous, highly reactive open-metal sites. The description of effective interactions between guest molecules and open-metal sites wit ...
Knowledge on the kinetics of gas hydrate dissociation in clay pores at static and dynamic fluid conditions is a fundamental scientific issue for improving gas production efficiency from hydrate deposits using thermal stimulation and depressurization respectively. Here, molecular ...