Searched for: author%3A%22Dey%2C+P.%22
(1 - 20 of 29)

Pages

document
Vu, Tuan V. (author), Hieu, Nguyen N. (author), Vo, Dat D. (author), Kartamyshev, A. I. (author), Tong, Hien D. (author), Trinh, Thuat T. (author), Khuong Dien, Vo (author), Haman, Zakaryae (author), Dey, P. (author), Khossossi, N. (author)
This study aims to identify photo-/electrocatalysts that can enhance the oxygen evolution reaction (OER), hydrogen evolution reaction (HER), and oxygen reduction reaction (ORR), which are of utmost importance in electro-/photochemical energy systems, such as solar energy, fuel cells, water electrolyzers, or metal-air batteries. Our study...
journal article 2024
document
Ji, Y. (author), Fu, Xiaoqian (author), Ding, Feng (author), Xu, Yongtao (author), He, Yang (author), Ao, Min (author), Xiao, Fulai (author), Chen, Dihao (author), Dey, P. (author), Qin, Wentao (author), Xiao, Kui (author), Ren, Jingli (author), Kong, Decheng (author), Li, Xiaogang (author), Dong, Chaofang (author)
Efficiently designing lightweight alloys with combined high corrosion resistance and mechanical properties remains an enduring topic in materials engineering. Due to the inadequate accuracy of conventional stress-strain machine learning (ML) models caused by corrosion factors, a novel reinforcement self-learning ML algorithm combined with...
journal article 2024
document
Sagar, S. (author), Sluiter, M.H.F. (author), Dey, P. (author)
Rapid developments in the field of hydrogen energy have prompted the need for safe and efficient hydrogen transportation and storage. Steels form the backbone of the current energy infrastructure and thus offer a fast and cost-effective solution. Their excellent mechanical properties are attributed to the underlying microstructure which...
journal article 2024
document
Habibi, P. (author), Polat, H.M. (author), Blazquez, Samuel (author), Vega, Carlos (author), Dey, P. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
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 describe the interactions in the liquid phase and (2) an additional...
journal article 2024
document
Haman, Zakaryae (author), Kibbou, Moussa (author), Khossossi, N. (author), Ouabida, Elhoussaine (author), Dey, P. (author), Essaoudi, Ismail (author), Ainane, Abdelmajid (author)
Two-dimensional (2D) Janus monolayers, distinguished by their intrinsic vertical electric fields, emerge as highly efficient and eco-friendly materials for advancing the field of hydrogen evolution reactions (HER). In this study, we explore, for the first time, the potential viability of the oxygenation phase of two-dimensional Janus...
journal article 2024
document
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
document
Aswath, Surabhi (author), Dey, P. (author), Vatti, Anoop Kishore (author)
One of the major constituents of heavy oil is asphaltenes. They are responsible for numerous problems in petroleum downstream and upstream processes, such as catalyst deactivation in heavy oil processing and blocking pipes while transporting crude oil. Probing the efficiency of new nonhazardous solvents in separating asphaltenes from crude...
journal article 2023
document
Safyari, Mahdieh (author), Khossossi, N. (author), Meisel, Thomas (author), Dey, P. (author), Prohaska, Thomas (author), Moshtaghi, Masoud (author)
An attractive approach to mitigate hydrogen embrittlement (HE) is to use nano-sized particles to immobilize hydrogen. However, the atomic scale relationship between different particle-matrix characteristics in aluminum alloys and the susceptibility to HE is unknown. In this study, the effects of interactions between various interfaces and...
journal article 2023
document
Lemaalem, Mohammed (author), Khossossi, N. (author), Bouder, Gaelle (author), Dey, P. (author), Carbonnière, Philippe (author)
All-solid electrolytes could lead to a technological breakthrough in the performance of all-solid-state batteries when combined with a lithium-metal anode. However, the use of a lithium-metal anode presents several challenges, such as dendrite growth, interface electrochemical stability, formation and propagation of cracks, and delamination...
journal article 2023
document
Haman, Zakaryae (author), Kibbou, Moussa (author), Khossossi, N. (author), Bahti, Soukaina (author), Dey, P. (author), Essaoudi, Ismail (author), Ahuja, Rajeev (author), Ainane, Abdelmajid (author)
Through a density functional theory-driven survey, a comprehensive investigation of two-dimensional (2D) Janus aluminum-based monochalcogenides (Al<sub>2</sub>XY with X/Y = S, Se, and Te) has been performed within this study. To begin with, it is established that the examined phase, in which the Al-atoms are located at the two inner planes...
journal article 2023
document
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
document
Blazquez, Samuel (author), Abascal, Jose L.F. (author), Lagerweij, Jelle (author), Habibi, P. (author), Dey, P. (author), Vlugt, T.J.H. (author), Moultos, O. (author), Vega, Carlos (author)
In this work, we computed electrical conductivities under ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = ±1 e) do not reproduce the experimental values of electrical conductivities, viscosities, and diffusion coefficients. Recently, we proposed the idea of using...
journal article 2023
document
Habibi, P. (author), Postma, J.R.T. (author), Padding, J.T. (author), Dey, P. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
Sodium borohydride (NaBH<sub>4</sub>) has a high hydrogen (H<sub>2</sub> ) gravimetric capacity of 10.7 wt %. NaBH<sub>4</sub> releases H<sub>2</sub> through a hydrolysis reaction in which aqueous NaB(OH)<sub>4</sub> is formed as a byproduct. NaB(OH)<sub>4</sub> strongly influences the thermophysical properties of aqueous solutions (i.e.,...
journal article 2023
document
van Rooijen, W.A. (author), Habibi, P. (author), Xu, K. (author), Dey, P. (author), Vlugt, T.J.H. (author), Hajibeygi, H. (author), Moultos, O. (author)
Data for several key thermodynamic and transport properties needed for technologies using hydrogen (H<sub>2</sub>), such as underground H<sub>2</sub> storage and H<sub>2</sub>O electrolysis are scarce or completely missing. Force field-based Molecular Dynamics (MD) and Continuous Fractional Component Monte Carlo (CFCMC) simulations are...
journal article 2023
document
Khossossi, N. (author), Banerjee, Amitava (author), Dey, P. (author)
A primary concern towards achieving a robust and sustainable water-splitting strategy consists in the development and designing of non-precious hydrogen evolution electrocatalysts capable of operating at relatively high current densities. In the present density functional theory (DFT) based study, we explored and identified α-NbB<sub>2</sub>...
journal article 2023
document
Sreekala, Lekshmi (author), Dey, P. (author), Hickel, Tilmann (author), Neugebauer, Jörg (author)
The microstructure of advanced high-strength steels often shows a sensitive dependence on alloying. For example, adding Cr to improve the corrosion resistance of medium-Mn steels also enhances the precipitation of carbides. The current study focuses on the behavior of H in such complex multicomponent carbides by employing different...
journal article 2022
document
Kamath, Agneya (author), Laha, Anindita (author), Pandiyan, Sudharsan (author), Aswath, Surabhi (author), Vatti, Anoop Kishore (author), Dey, P. (author)
Doxorubicin is cytotoxic anthracycline antibiotic drug used in cancer treatment. The drug's efficacy in various kinds of cancer made its usage dominant for treating cancers. In this study, we determined the solubility of the doxorubicin in three different polymers, i.e., poly (N-isopropyl acrylamide), polyethylene glycol, and polyvinyl...
journal article 2022
document
Habibi, P. (author), Saji, Tijin H.G. (author), Vlugt, T.J.H. (author), Moultos, O. (author), Dey, P. (author)
Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H<sub>2</sub>) binding energies and capacities in 2D boron-based materials. However, it is unclear if and how these dopants affect H<sub>2</sub> dissociation and chemisorption. Using density functional theory (DFT) and nudged elastic band (NEB) calculations, reaction...
journal article 2022
document
Habibi, P. (author), Rahbari, A. (author), Blazquez, Samuel (author), Vega, Carlos (author), Dey, P. (author), Vlugt, T.J.H. (author), Moultos, O. (author)
The thermophysical properties of aqueous electrolyte solutions are of interest for applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and continuous fractional component Monte Carlo (CFCMC) simulations are used to calculate densities, transport properties (i.e., self-diffusivities and dynamic viscosities), and...
journal article 2022
document
Ji, Y. (author), Li, Ni (author), Cheng, Zhanming (author), Fu, Xiaoqian (author), Sun, Xiaoguang (author), Chowwanonthapunya, Thee (author), Zhang, Dawei (author), Ren, Jingli (author), Dey, P. (author), Dong, Chaofang (author)
Corrosion jeopardizes the materials longevity and engineering safety, hence the corrosion rate needs to be forecasted so as to better guide materials selection. Although field exposure experiments are dependable, the prohibitive cost and their time-consuming nature make it difficult to obtain large dataset for machine learning. Here, we...
journal article 2022
Searched for: author%3A%22Dey%2C+P.%22
(1 - 20 of 29)

Pages