Searched for: subject%3A%22Molecular%255C%2BDynamics%22
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Gonzalez Nelson, A.M. (author)
Metal–organic frameworks (MOFs) are ordered arrays of polytopic organic ligands, commonly called linkers, which interconnect metal-based inorganic building units via coordination bonds. The highly precise assembly of well defined building blocks into extended 3-D networks, known as reticular chemistry, has allowed researchers in this field to...
doctoral thesis 2021
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Chen, Yun (author), Dolado, Jorge S. (author), Yin, Suhong (author), Yu, Qijun (author), Kostiuchenko, Albina (author), Li, Zhenming (author), Ye, Guang (author)
The understanding of sodium aluminosilicate hydrate (N-A-S-H) gel is still limited due to its complex and amorphous structure. Recently, molecular dynamics simulation has provided a unique opportunity to better understand the structure of N-A-S-H gel from nanoscale. In this work, the N-A-S-H gel structure was obtained by simulating the...
conference paper 2021
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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
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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 H<sub>2</sub> storage. The study reveals H<sub>2</sub> desorption from hydrogenated defective graphene structure, V<sub>222</sub>, to be exothermic. H<sub>2</sub> adsorption and desorption processes...
journal article 2021
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Ren, S. (author), Liu, X. (author), Zhang, Y. (author), Lin, P. (author), Apostolidis, P. (author), Erkens, S. (author), Li, Mingliang (author), Xu, Jian (author)
Lignin, as a major waste from biofuel and paper industries, could be utilized as a modifier to enhance the relevant performance of bitumen. However, the effects of lignin on the thermodynamics properties and molecular structure of bitumen are rarely studied. Meanwhile, the potential modification mechanism of lignin modified bitumen is still...
journal article 2021
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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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Sun, Xiaoliang (author), Zhou, Guanggang (author), Liu, Z. (author), Zhu, Jianwei (author), Guo, Fengzhi (author), Chen, Junqing (author), He, Wenhao (author), Wang, Ning (author), Zhao, Ge (author), Lu, Guiwu (author)
The controllability of mining is a key factor affecting the commercial application of methane hydrates, and the addition of chemical additives can significantly accelerate the mining process. However, the effect of additive concentration on hydrate decomposition is not yet well understood. In this study, we systematically investigate the...
journal article 2021
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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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Sberna, P.M. (author), Fang, Piet Xiaowen (author), Fang, C. (author), Nihtianova, S. (author)
The discovery of the extremely shallow amorphous boron-crystalline silicon heterojunction occurred during the development of highly sensitive, hard and robust detectors for low-penetration-depth ionizing radiation, such as ultraviolet photons and low-energy electrons (below 1 keV). For many years it was believed that the junction created by...
review 2021
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Solovev, Yaroslav V. (author), Igolkina, Anna A. (author), Kuliaev, Pavel O. (author), Sulima, Anton S. (author), Zhukov, Vladimir A. (author), Porozov, Yuri B. (author), Pidko, E.A. (author), Andronov, Evgeny E. (author)
The difference in symbiotic specificity between peas of Afghanistan and European phenotypes was investigated using molecular modeling. Considering segregating amino acid polymorphism, we examined interactions of pea LykX-Sym10 receptor heterodimers with four forms of Nodulation factor (NF) that varied in natural decorations (acetylation and...
journal article 2021
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Habibi, P. (author), Vlugt, T.J.H. (author), Dey, P. (author), Moultos, O. (author)
Two-dimensional (2D) boron-based materials are receiving much attention as H2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H2. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B2O) for H2...
journal article 2021
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Zhang, S. (author), Duque-Redondo, Eduardo (author), Kostiuchenko, A. (author), Sanchez Dolado, J. (author), Ye, G. (author)
This paper aims to study the adhesion mechanism of polyvinyl alcohol (PVA) fiber within alkali-activated slag/fly ash (AASF) matrix using molecular dynamics (MD) simulation in combination with systematic experimental characterization. The adhesion of PVA to C-(N-)A-S-H gel with different Ca/(Si+Al) and Al/Si ratios was modeled using MD...
journal article 2021
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Jamali, S.H. (author)
Knowledge on transport properties of fluids is of great interest for process<br/>and product design development in the chemical, food, pharmaceutical, and<br/>biotechnological industry. In the past few decades, molecular simulation has<br/>become a powerful tool to calculate these properties. In this context, Molecular<br/>Dynamics (MD) is...
doctoral thesis 2020
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Srinivasan, P. (author)
Shape-memory Alloys (SMAs) exhibit tremendous mechanical properties owing to their reversible phase transformation between the austenitic and the martensitic phase. Out of these, equi-atomic nickel-titanium (NiTi) alloys are the most widely used SMAs for various applications since the transformation occurs close to room temperature. Advances in...
doctoral thesis 2020
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Fernandez-Toledano, Juan-Carlos (author), Rigaut, Clement (author), Mastrangeli, M. (author), de Coninck, Joel (author)
Hypothesis The contact line pinning that appears in a flow coating process over substrates patterned with chemical or physical heterogeneities has been recently applied to deposit micro- and nanoparticles with great precision. However, the mechanism underlying pinning of a receding contact line at the nanoscale is not yet well understood. In the...
journal article 2020
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Tsimpanogiannis, Ioannis N. (author), Jamali, S.H. (author), Economou, Ioannis G. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
The translational self-diffusion coefficient and the shear viscosity of water are related by the fractional Stokes–Einstein relation. We report extensive novel molecular dynamics simulations for the self-diffusion coefficient and the shear viscosity of water. The SPC/E and TIP4P/2005 water models are used in the temperature range 220–560 K...
journal article 2020
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Smith, A.L. (author), Capelli, E. (author), Konings, R.J.M. (author), Gheribi, A. E. (author)
The (Li,Be)F<sub>x</sub> fluoride salt is an ionic liquid with complex non-ideal thermodynamic behaviour due to the formation of short-range order. In this work, we explore the relationship between local structure, thermo-physical and thermodynamic properties in this system using a multidisciplinary approach that couples molecular dynamics...
journal article 2020
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Fang, C. (author), Mohammodi, V. (author), Nihtianov, S. (author), Sluiter, M.H.F. (author)
A new generation of radiation detectors relies on the crystalline Si and amorphous B (c-Si/a-B) junctions that are prepared through chemical vapor deposition of diborane (B<sub>2</sub>H<sub>6</sub>) on Si at low temperature (∼400 C). The Si wafer surface is dominated by the Si{0 0 1}3 1 domains that consist of two different Si species at low...
journal article 2020
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Cao, Pinqiang (author), Ning, Fulong (author), Wu, Jianyang (author), Cao, Boxiao (author), Li, Tianshu (author), Sveinsson, Henrik Andersen (author), Liu, Z. (author), Vlugt, T.J.H. (author), Hyodo, Masayuki (author)
Water ice and gas hydrates can coexist in the permafrost and polar regions on Earth and in the universe. However, the role of ice in the mechanical response of ice-contained methane hydrates is still unclear. Here, we conduct direct million-atom molecular simulations of ice-contained polycrystalline methane hydrates and identify a crossover...
journal article 2020
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Hu, D. (author), Cui, Z. (author), Fan, J. (author), Fan, X. (author), Zhang, Kouchi (author)
A molecular dynamics (MD) simulation was performed on the coalescence kinetics and mechanical behavior of the pressure-assisted Cu nanoparticles (NPs) sintering at low temperature. To investigate the effects of sintering pressure and temperature on the coalescence of the nanoparticles, sintering simulations of two halve Cu NPs were conducted at...
journal article 2020
Searched for: subject%3A%22Molecular%255C%2BDynamics%22
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