TV
T.J.H. Vlugt
352 records found
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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
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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
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Group contribution methods (GCMs) provide a practical and computationally efficient approach for predicting thermodynamic properties of hydrocarbons, especially when experimental data are scarce. This review evaluates the evolution of GCMs from classical first-order schemes (e.g.
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Porous materials such as zeolites and Metal-Organic Frameworks are widely used for molecular separations based on adsorption and enthalpy/entropy characteristics. Ideal adsorption solution theory (IAST) predicts mixture adsorption behaviour on the basis of pure component isotherm
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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
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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
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Accurate prediction of thermodynamic properties of hydrocarbons is essential for chemical process modelling. Conventional group contribution methods often are used to predict these properties. However, these methods often require extensive parameter sets to handle structural comp
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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
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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
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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
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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
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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
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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
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Machine Learning-Based Predictions of Henry Coefficients for Long-Chain Alkanes in One-Dimensional Zeolites
Application to Hydroisomerization
Shape-selective adsorption in zeolites plays a pivotal role in catalytic hydroisomerization of long-chain alkanes, a key process in producing sustainable aviation fuels from Fischer–Tropsch products. Accurately predicting adsorption behavior for the large number of alkane isomers
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In the days prior to the Thermodynamics2024 conference in Delft (The Netherlands), the annual RASPA workshop/school took place at Delft University of Technology with 55 participants (both industry and academics) from all over the world. RASPA is a popular open-source molecular si
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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
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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
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The use of reactive working fluids in thermodynamic cycles is currently being considered as an alternative to inert working fluids, because of the preliminarily attested higher energy-efficiency potential. The current needs to simulate their use in thermodynamic cycles, which may
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Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression
Application to Hydroisomerization
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
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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
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