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Adsorption and Electrokinetics at Silica-Electrolyte Interfaces: A Molecular Simulation Study

Döpke, M.F. (author)

Experimentally investigating the nanoscale behavior at oxide-electrolyte interfaces has proven to be extremely challenging. Molecular Dynamics (MD) simulations have arisen as a potential computational alternative to gain atomic level insights at these interfaces. But how accurately do these simulations represent the physics and chemistry at the...

doctoral thesis 2023

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Molecular dynamics simulation and experimental validation on the interfacial diffusion behaviors of rejuvenators in aged bitumen

Ren, S. (author), Liu, X. (author), Gao, Y. (author), Jing, R. (author), Lin, P. (author), Erkens, S. (author), Wang, H. (author)

This study aims to multiscale investigate the effects of rejuvenator type, temperature, and aging degree of bitumen on the diffusion behaviors of rejuvenators (bio-oil BO, engine-oil EO, naphthenic-oil NO, and aromatic-oil AO) in aged binders. The molecular dynamics (MD) simulation method is performed to detect the molecular-level diffusion...

journal article 2023

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Deep eutectic solvents interaction with asphaltenes: A combined experimental and molecular dynamics study

Hebbar, Akshatha (author), Debraj, Devangshi (author), Acharya, Sriprasad (author), Puttapati, Sampath Kumar (author), Vatti, Anoop Kishore (author), Dey, P. (author)

Deep eutectic solvents (DESs) are industrially promising solvents and posses numerous applications in wide areas such as metal processing, synthesis media, synthesis of nanoparticles, gas sequestration and many more. In this work, we synthesized and investigated the performance of three deep eutectic solvents (DESs) i.e., reline, glyceline...

journal article 2023

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Towards critical low-temperature relaxation indicators for effective rejuvenation efficiency evaluation of rejuvenator-aged bitumen blends

Ren, S. (author), Liu, X. (author), Erkens, S. (author)

The relaxation behavior affected by aging and rejuvenation plays a crucial role in its low-temperature cracking potential of bitumen. However, there are limited studies on the relaxation performance of rejuvenated bitumen under different rejuvenation conditions. This paper aims to propose critical indicators to assess the rejuvenation efficiency...

journal article 2023

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Effect of epoxy resin addition on properties and corrosion behavior of sintered joints in power modules serviced offshore

Wang, Xinyue (author), Yang, Zhoudong (author), Wang, Boya (author), Chen, Wei (author), Zhang, Kouchi (author), Zhang, Jing (author), Fan, J. (author), Liu, P. (author)

Power modules applied in offshore applications are facing risks of corrosion failures on die-attach materials due to high humidity and H₂S exposure. To investigate such corrosion behavior for sintered die-attach materials, we conducted a study with four groups of samples fabricated using copper and silver metal particles under...

journal article 2023

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Lysozyme stability in various deep eutectic solvents using molecular dynamics simulations

Hebbar, Akshatha (author), Dey, P. (author), Vatti, Anoop Kishore (author)

The ability of neat deep eutectic solvents (DESs) to influence protein structure and function has gained considerable interest due to the unstable nature of enzymes or therapeutic proteins, which are often exposed to thermal, chemical, or mechanical stresses when handled at an industrial scale. In this study, we simulated a model globular...

journal article 2023

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High temperature viscoplastic deformation behavior of sintered nanocopper paste used in power electronics packaging: Insights from constitutive and multi-scale modelling

Hu, D. (author), Qian, Cheng (author), Liu, X. (author), Du, L. (author), Sun, Zhongchao (author), Fan, X. (author), Zhang, Kouchi (author), Fan, J. (author)

As a promising technology for high-power and high-temperature power electronics packaging, nanocopper (nanoCu) paste sintering has recently received increasing attention as a die-attachment. The high-temperature deformation of sintered nanoCu paste and its underlying mechanisms challenge the reliability of high-power electronics packaging. In...

journal article 2023

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Study on Sintering Mechanism and Mechanical Properties of Nano-Cu based on Molecular Dynamics Simulation

Qian, Cheng (author), Hu, D. (author), Liu, Xu (author), Fan, Xuejun (author), Zhang, Kouchi (author), Fan, J. (author)

Nano-metal materials sintering has received increasing attention in recent years for its promising performance in the wide bandgap semiconductor packaging. In this paper, molecular dynamics (MD) simulation method were applied to simulate the nano-Cu sintering mechanism and the subsequent mechanical behavior. Hybrid sintering, comprising...

conference paper 2023

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Fundamental study of nonclassical nucleation mechanisms in iron

Ou, X. (author), Sietsma, J. (author), Santofimia, Maria Jesus (author)

Nucleation is the re-arrangement of a small number of atoms in the structure of a material leading to a new phase. According to the classical nucleation theory, a nucleus will grow if there is an energetically favourable balance between the stability of the newly formed structure and the energy costs associated to the formation of strains and...

journal article 2022

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Review on the diffusive and interfacial performance of bituminous materials: From a perspective of molecular dynamics simulation

Ren, S. (author), Liu, X. (author), Lin, P. (author), Gao, Y. (author), Erkens, S. (author)

The cohesive and adhesive performances of bituminous materials significantly affect the service life of asphalt pavement. The molecular dynamics (MD) simulation method has been proved as an effective tool to predict the thermodynamics parameters of different multisubstance and multi-phase bitumen models during different diffusion, self-healing,...

review 2022

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Molecular dynamics simulation on bulk bitumen systems and its potential connections to macroscale performance: Review and discussion

Ren, S. (author), Liu, X. (author), Lin, P. (author), Gao, Y. (author), Erkens, S. (author)

Molecular dynamics (MD) simulation plays an effective role in predicting the critical properties and explaining the macroscale phenomenon at the nanoscale. This review summarized the application cases of MD simulations in various bitumen systems, considering aging, modification, and rejuvenation factors. Meanwhile, the potential relationships...

review 2022

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Multi-component analysis, molecular model construction, and thermodynamics performance prediction on various rejuvenators of aged bitumen

Ren, S. (author), Liu, X. (author), Erkens, S. (author), Lin, P. (author), Gao, Y. (author)

The molecular dynamics (MD) simulation method is proved as an efficient tool to explore the intermolecular interaction between rejuvenators and aged bitumen, but the simple “singlemolecule” model of rejuvenator would bring the inaccuracy to simulation outputs due to a huge difference with its realistic multi-component chrematistic. This study...

journal article 2022

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Effects of temperature and grain size on diffusivity of aluminium: electromigration experiment and molecular dynamic simulation

Cui, Z. (author), Zhang, Y. (author), Hu, D. (author), Vollebregt, S. (author), Fan, J. (author), Fan, X. (author), Zhang, Kouchi (author)

Understanding the atomic diffusion features in metallic material is significant to explain the diffusion-controlled physical processes. In this paper, using electromigration experiments and molecular dynamic (MD) simulations, we investigate the effects of grain size and temperature on the self-diffusion of polycrystalline aluminium (Al). The...

journal article 2022

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Chemical characterizations and molecular dynamics simulations on different rejuvenators for aged bitumen recycling

Ren, S. (author), Liu, X. (author), Lin, P. (author), Erkens, S. (author), Gao, Y. (author)

Molecular dynamics (MD) simulation is an advanced tool to explore the interaction mechanism between aged bitumen and rejuvenators at the nanoscale. However, the general MD molecular structures of rejuvenators led to the lower quantify and inaccuracy of the simulation outputs. This study aims at developing more realistic molecular models to...

journal article 2022

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Interfacial charge transfer and Schottky barriers at c-Si/a-In heterojunctions

Fang, Piet Xiaowen (author), Nihtianova, S. (author), Sberna, P.M. (author), de Wijs, Gilles A. (author), Fang, Changming (author)

Metal-Semiconductor (M/S) heterojunctions, better known as Schottky junctions play a crucial role in modern electronics. At present, the mechanisms behind the M/S junctions are still a subject of discussion. In this work, we investigate the interfaces between semiconducting crystalline Si and amorphous metallic indium, Si{0 0 1}/a-In and Si{1...

journal article 2022

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Multi-Physics Driven Electromigration Study: Multi-Scale Modeling and Experiment

Cui, Z. (author)

This dissertation presents a comprehensive and integrated study, including theory development, numerical simulation and experiment, for multi-physics driven electromigration in microelectronics. Multi-scale methodologies from atomistic modeling to continuum theory-based simulation have been developed. Moreover, extensive experimental testing,...

doctoral thesis 2021

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Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study

Sunnardianto, G.K. (author), Bokas, George (author), Hussein, A.H.A. (author), Walters, C.L. (author), Moultos, O. (author), Dey, P. (author)

A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H₂ storage. The study reveals H₂ desorption from hydrogenated defective graphene structure, V₂₂₂, to be exothermic. H₂ adsorption and desorption processes...

journal article 2021

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Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study

Erdös, M. (author), Frangou, Michalis (author), Vlugt, T.J.H. (author), Moultos, O. (author)

Cyclodextrins (CDs) are widely used in drug delivery, catalysis, food and separation processes. In this work, a comprehensive simulation study on the diffusion of the native α-, β- and γ-CDs in aqueous solutions is carried out using Molecular Dynamics simulations. The effect of the system size on the computed self-diffusivity is investigated...

journal article 2021

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Molecular dynamics simulation of clay hydration inhibition of deep shale

Zhang, Yayun (author), Xiao, C. (author)

In the process of the exploitation of deep oil and gas resources, shale wellbore stability control faces great challenges under complex temperature and pressure conditions. It is difficult to reflect the micro mechanism and process of the action of inorganic salt on shale hydration with the traditional experimental evaluation technology on...

journal article 2021

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Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study

Celebi, A.T. (author), Vlugt, T.J.H. (author), Moultos, O. (author)

Accurate knowledge and control of thermal conductivities is central for the efficient design of heat storage and transfer devices working with deep eutectic solvents (DESs). The addition of water is a straightforward and cost-efficient way of tuning many properties of DESs. In this work, the thermal conductivities of aqueous solutions of...

journal article 2021