KARTIK SAU

@wpi-aimr.tohoku.ac.jp

Specially Appointed Senior Assistant Professor, Advanced Institute for Materials Research (WPI-AIMR)
Tohoku University

KARTIK SAU


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https://researchid.co/kartiksau

RESEARCH, TEACHING, or OTHER INTERESTS

Condensed Matter Physics, Energy, Physical and Theoretical Chemistry, Multidisciplinary
25

Scopus Publications

533

Scholar Citations

14

Scholar h-index

17

Scholar i10-index

Scopus Publications

  • Visualizing Concerted Ion Migration of Superionic Conductors via Directed Graphs
    Ryuhei Sato, Yasunobu Ando, Kartik Sau, Yasushi Shibuta
    Chemistry of Materials, 2026
    High Resolution Image Download MS PowerPoint Slide A directed-graph model is proposed to describe the concerted ion migration in superionic conductors. Here, each ion hopping during the molecular dynamics simulation is represented as a displacement vector. One hopping event is then temporally and spatially connected to another based on a cutoff distance determined from the short-range part of the van Hove correlation function (i.e., closer than the first peak of the pair distribution function), thereby reconstructing the concerted ion migration. This enables the quantitative visualization of concerted migration within short time intervals. The parameters of this model are derived from physically meaningful quantities such as jump distances, diffusion coefficients, and pair distribution functions, reducing the reliance on arbitrary hyperparameters. We applied the model to Li 10 GeP 2 S 12, Na 2 Ni 2 TeO 6, and AgI, demonstrating its general applicability and robustness. The model quantitatively bridges microscopic ion trajectories with macroscopic ionic conductivity. It accurately reproduces the ion conductivity obtained via the Green–Kubo formalism with ion–ion correlations, corresponding to conductivities measured by electrochemical methods such as impedance spectroscopy. This consistency validates the concerted migration picture from our directed-graph model, where more than five ions are frequently involved in each concerted migration event. Our analysis further reveals that enhanced conductivity is linked to a local “correlation distance” between hopping ions. This suggests that controlling local interactions such as ion-lattice coupling offers a pathway to optimize the concerted ion migration in superionic conductors.
  • Surface melting–driven hydrogen absorption for high-pressure polyhydride synthesis
    Ryuhei Sato, Lewis J. Conway, Di Zhang, Chris J. Pickard, Kazuto Akagi, Kartik Sau, Hao Li, Shin-ichi Orimo
    Proceedings of the National Academy of Sciences of the United States of America, 2025
    The synthesis of new polyhydrides with high superconducting T c is challenging owing to the high pressures and temperatures required. In this study, we used machine-learning potential molecular dynamics simulations to investigate the initial stage of polyhydride formation in calcium hydrides. Upon contact with high-pressure H 2 , the surface of CaH 2 melts, leading to CaH 4 formation. This surface melting proceeds via CaH 4 liquid phase as an intermediate state. High pressure reduces not only the hydrogenation (CaH 2 (s) + H 2 (l) ↔ CaH 4 (s)) enthalpy but also the enthalpy for liquid polyhydride formation (CaH 2 (s) + H 2 (l) ↔ CaH 4 (l)). Consequently, this surface melting process becomes more favorable than the fusion of the polyhydride bulk. Thus, high pressure not only shifts the equilibrium toward the polyhydride product but also lowers the activation energy, thereby promoting the hydrogenation reaction. From these thermodynamic insights, we propose structure-search criteria for polyhydride synthesis that are both computationally effective and experimentally relevant. These criteria are based on bulk properties, such as polyhydride (product) melting temperature and pressure-dependent hydrogenation enthalpy, readily determined through supplementary calculations during structure prediction workflows.
  • Unlocking the secrets of ideal fast ion conductors for all-solid-state batteries
    Kartik Sau, Shigeyuki Takagi, Tamio Ikeshoji, Kazuaki Kisu, Ryuhei Sato, Egon Campos dos Santos, Hao Li, Rana Mohtadi, Shin-ichi Orimo
    Communications Materials, 2024
    All-solid-state batteries (ASSBs) are promising alternatives to conventional lithium-ion batteries. ASSBs consist of solid-fast-ion-conducting electrolytes and electrodes that offer improved energy density, battery safety, specific power, and fast-charging capability. Despite decades of intensive research, only a few have high ionic conductivity at ambient temperature. Developing fast ion-conducting materials requires both synthesis of high-conducting materials and a fundamental understanding of ion transport mechanisms. However, this is challenging due to wide variations of the ionic conductivity, even within the same class of materials, indicating the strong influence of structural modifications on ion transport. This Review discusses three selected material classes, namely layered oxides, polyhedral connections, and cluster anion types, as promising fast ion conductors. Emphasis is placed on the inherent challenges and the role of the framework structure on mobile ion conduction. We elucidate strategies to address these challenges by leveraging theoretical frameworks and insights from materials science.
  • Colossal Reversible Barocaloric Effects in a Plastic Crystal Mediated by Lattice Vibrations and Ion Diffusion
    Ming Zeng, Carlos Escorihuela‐Sayalero, Tamio Ikeshoji, Shigeyuki Takagi, Sangryun Kim, Shin‐ichi Orimo, María Barrio, Josep‐Lluís Tamarit, Pol Lloveras, Claudio Cazorla, Kartik Sau
    Advanced Science, 2024
    Solid‐state methods for cooling and heating promise a sustainable alternative to current compression cycles of greenhouse gases and inefficient fuel‐burning heaters. Barocaloric effects (BCE) driven by hydrostatic pressure (p) are especially encouraging in terms of large adiabatic temperature changes (|ΔT| ≈ 10 K) and isothermal entropy changes (|ΔS| ≈ 100 J K−1 kg−1). However, BCE typically require large pressure shifts due to irreversibility issues, and sizeable |ΔT| and |ΔS| seldom are realized in a same material. Here, the existence of colossal and reversible BCE in LiCB11H12 is demonstrated near its order‐disorder phase transition at ≈380 K. Specifically, for Δp ≈ 0.23 (0.10) GPa, |ΔSrev| = 280 (200) J K−1 kg−1 and |ΔTrev| = 32 (10) K are measured, which individually rival with state‐of‐the‐art BCE figures. Furthermore, pressure shifts of the order of 0.1 GPa yield huge reversible barocaloric strengths of ≈2 J K−1 kg−1 MPa−1. Molecular dynamics simulations are performed to quantify the role of lattice vibrations, molecular reorientations, and ion diffusion on the disclosed BCE. Interestingly, lattice vibrations are found to contribute the most to |ΔS| while the diffusion of lithium ions, despite adding up only slightly to the entropy change, is crucial in enabling the molecular order–disorder phase transition.
  • Explore the Ionic Conductivity Trends on B12H12 Divalent Closo-Type Complex Hydride Electrolytes
    Egon Campos dos Santos, Ryuhei Sato, Kazuaki Kisu, Kartik Sau, Xue Jia, Fangling Yang, Shin-ichi Orimo, Hao Li
    Chemistry of Materials, 2023
    The need for next-generation batteries is as urgent as ever. Over the past few decades, many attempts to find “beyond lithium” battery electrolytes have been reported, and, in particular, divalent closo-type complex hydride (CTCH) electrolytes are valuable alternatives to overcome the safety and energy density limitations of lithium-ion technology. Experiments have found that adding neutral molecules into the CTCH lattice can significantly promote its performance as battery electrolytes by accelerating cation conductivity (i.e., diffusion rate). However, the extremely high structural complexity of neutral molecules containing CTCHs hampers the exploration of ionic diffusion mechanisms and the design of high-performance batteries. To address this challenge, herein, cation diffusions of various CTCHs are analyzed by a workflow combining (i) a global optimization strategy based on a genetic algorithm, which will allow for identifying stable crystal phases of CTCHs, and (ii) ab initio kinetics and molecular dynamics simulations for cation diffusion. Without relying on any experimental information beforehand, this integrated strategy not only successfully predicts structural information that is comparable to experiments but also predicts almost identical diffusion activation energies compared to experimental observations. Based on these results, we developed robust structure-performance relationships that can precisely predict the divalent CTCH performance and identify the key factors that affect ionic conductivity. This study paves a new avenue for building a precise structure–performance picture of complex materials starting from near-zero information.
  • Topological Data analysis of Ion Migration Mechanism
    Ryuhei Sato, Kazuto Akagi, Shigeyuki Takagi, Kartik Sau, Kazuaki Kisu, Hao Li, Shin-ichi Orimo
    Journal of Chemical Physics, 2023
    Topological data analysis based on persistent homology has been applied to the molecular dynamics simulation for the fast ion-conducting phase (α-phase) of AgI to show its effectiveness on the ion migration mechanism analysis. Time-averaged persistence diagrams of α-AgI, which quantitatively record the shape and size of the ring structures in the given atomic configurations, clearly showed the emergence of the four-membered rings formed by two Ag and two I ions at high temperatures. They were identified as common structures during the Ag ion migration. The averaged potential energy change due to the deformation of the four-membered ring during Ag migration agrees well with the activation energy calculated from the conductivity Arrhenius plot. The concerted motion of two Ag ions via the four-membered ring was also successfully extracted from molecular dynamics simulations by our approach, providing new insight into the specific mechanism of the concerted motion.
  • The role of cation size in the ordered-disordered phase transition temperature and cation hopping mechanism based on LiCB11H12
    Kartik Sau, Shigeyuki Takagi, Tamio Ikeshoji, Kazuaki Kisu, Ryuhei Sato, Shin-ichi Orimo
    Materials Advances, 2023
    The ordered–disordered transition temperature is reduced significantly with increasing cationic sizes. A possible principle for creating better ion-conducting materials is to have smaller cations in a larger unit cell.
  • Enhanced thermophysical properties of water-based single and hybrid metallic nanofluids: Insights from Equilibrium Molecular Dynamics
    Sakti Pada Shit, Sudipta Pal, N.K. Ghosh, Kartik Sau
    Chemical Thermodynamics and Thermal Analysis, 2022
    The effect of single (Cu or Ag) and hybrid (Cu+Ag) metallic nanoparticles on the thermophysical properties, namely viscosity and thermal conductivity of water-based nanofluids, has been studied using Equilibrium Molecular dynamics (EMD) simulation. The TIP3P (three-site transferrable intermolecular potential) water model has been chosen. The interaction of water molecules has been modelled by the Lennard-Jones (L J) potential in combination with Coulomb potential. The embedded-atom (EAM) potential method has been used for hybrid (Cu and Ag) atom interaction. Simulation has been performed at 303 K and atmospheric pressure using the Berendsen algorithm under NVT (constant number, constant volume, and constant temperature) ensemble with production steps of 2 ns and integral step of 1fs. Interestingly, nanofluids containing one metallic nanoparticle (Cu or Ag) have lower thermal conductivity and viscosity than nanofluids having hybrid metallic nanoparticles with the same volume fraction.
  • Particle size and temperature effects on thermal conductivity of aqueous Ag nanofluids: modelling and simulations using classical molecular dynamics
    Sakti Pada Shit, N. K. Ghosh, Sudipta Pal, Kartik Sau
    European Physical Journal D, 2022
  • Fast divalent conduction in MB12H12·12H2O (M = Zn, Mg) complex hydrides: effects of rapid crystal water exchange and application for solid-state electrolytes
    Kazuaki Kisu, Arunkumar Dorai, Sangryun Kim, Riku Hamada, Akichika Kumatani, Yoshiko Horiguchi, Ryuhei Sato, Kartik Sau, Shigeyuki Takagi, Shin-ichi Orimo
    Journal of Materials Chemistry A, 2022
    Water molecules are exchanged in the crystal structure, which imparts a high divalent conductivity to hydrated complex hydrides. MB12H12·12H2O (M = Zn or Mg) exhibits exceptional conductivities higher than those of less-hydrated complex hydrides.
  • Insights of cationic diffusion in nickel-based honeycomb layered tellurates using molecular dynamics simulation
    Kartik Sau, Tamio Ikeshoji
    Solid State Ionics, 2022
  • Ring mechanism of fast Na+ ion transport in Na2LiFeTeO6: Insight from molecular dynamics simulation
    Kartik Sau, Tamio Ikeshoji
    Physical Review Materials, 2022
  • Colossal barocaloric effects in the complex hydride Li 2 B 12 H 12
    Kartik Sau, Tamio Ikeshoji, Shigeyuki Takagi, Shin-ichi Orimo, Daniel Errandonea, Dewei Chu, Claudio Cazorla
    Scientific Reports, 2021
  • Mixed alkali-ion transport and storage in atomic-disordered honeycomb layered NaKNi2TeO6
    Titus Masese, Yoshinobu Miyazaki, Josef Rizell, Godwill Mbiti Kanyolo, Chih-Yao Chen, Hiroki Ubukata, Keigo Kubota, Kartik Sau, Tamio Ikeshoji, Zhen-Dong Huang, Kazuki Yoshii, Teruo Takahashi, Miyu Ito, Hiroshi Senoh, Jinkwang Hwang, Abbas Alshehabi, Kazuhiko Matsumoto, Toshiyuki Matsunaga, Kotaro Fujii, Masatomo Yashima, Masahiro Shikano, Cédric Tassel, Hiroshi Kageyama, Yoshiharu Uchimoto, Rika Hagiwara, Tomohiro Saito
    Nature Communications, 2021
  • Thermophysical properties of graphene and hexagonal boron nitride nanofluids: A comparative study by molecular dynamics
    Sakti Pada Shit, Sudipta Pal, N.K. Ghosh, Kartik Sau
    Journal of Molecular Structure, 2021
  • Comparative Molecular Dynamics Study of the Roles of Anion-Cation and Cation-Cation Correlation in Cation Diffusion in Li2B12H12and LiCB11H12
    Kartik Sau, Tamio Ikeshoji, Sangryun Kim, Shigeyuki Takagi, Shin-ichi Orimo
    Chemistry of Materials, 2021
  • Origin of fast ion conduction in Na3PS4: Insight from molecular dynamics study
    Kartik Sau, Tamio Ikeshoji
    Journal of Physical Chemistry C, 2020
  • Role of divalent cation (Ba) substitution in the Li+ion conductor LiTi2(PO4)3: A molecular dynamics study
    Kartik Sau, Tamio Ikeshoji, Supriya Roy
    Physical Chemistry Chemical Physics, 2020
  • Role of Framework Flexibility in Ion Transport: A Molecular Dynamics Study of LiM2 IV(PO4)3
    Krishnanjan Pramanik, Kartik Sau, P. Padma Kumar
    Journal of Physical Chemistry C, 2020
  • Reorientational motion and Li+ -ion transport in Li2 B12 H12 system: Molecular dynamics study
    Kartik Sau, Tamio Ikeshoji, Sangryun Kim, Shigeyuki Takagi, Kazuto Akagi, Shin-ichi Orimo
    Physical Review Materials, 2019
  • Influence of ion–ion correlation on Na+ transport in Na2Ni2TeO6: molecular dynamics study
    Kartik Sau
    Ionics, 2016
  • Ion-ion repulsion and entropic effects on Na+ transport in Na2Ni2TeO6: Molecular dynamics study
    Kartik Sau
    Aip Conference Proceedings, 2016
  • Role of Ion-Ion Correlations on Fast Ion Transport: Molecular Dynamics Simulation of Na2Ni2TeO6
    Kartik Sau, P. Padma Kumar
    Journal of Physical Chemistry C, 2015
  • Ion transport in Na2M2TeO6: Insights from molecular dynamics simulation
    Kartik Sau, P. Padma Kumar
    Journal of Physical Chemistry C, 2015
  • Molecular dynamics investigation of Na+ in Na2Ni 2TeO6
    Kartik Sau, P. Padma Kumar
    Aip Conference Proceedings, 2014

RECENT SCHOLAR PUBLICATIONS

  • Hybrid sampling approach to machine-learning potentials for gas adsorption: Hydrogen adsorption in MOF-303
    K Sau, I Hamada, T Ikeshoji, Y Lu, S Roy, S Furukawa, L Zhang, HB Tran, ...
    ChemRxiv , 2026
    2026
  • Visualizing Concerted Ion Migration of Superionic Conductors via Directed Graphs
    R Sato, Y Ando, K Sau, Y Shibuta
    Chemistry of Materials 38 (1), 287-295 , 2025
    2025
    Citations: 1
  • Surface melting–driven hydrogen absorption for high-pressure polyhydride synthesis
    R Sato, LJ Conway, D Zhang, CJ Pickard, K Akagi, K Sau, H Li, S Orimo
    Proceedings of the National Academy of Sciences 122 (22), e2413480122 , 2025
    2025
    Citations: 4
  • Hydrogen Absorption Promoted by Surface Melting: Guidelines for High-Pressure Superhydride Synthesis
    R Sato, L Conway, D Zhang, C Pickard, K Akagi, K Sau, L Hao, S Orimo
    ChemRxiv 2024 (0917) , 2024
    2024
    Citations: 1
  • Unlocking the secrets of ideal fast ion conductors for all-solid-state batteries
    K Sau, S Takagi, T Ikeshoji, K Kisu, R Sato, EC dos Santos, H Li, ...
    https://www.nature.com/articles/s43246-024-00550-z.epdf?sharing_token … , 2024
    2024
    Citations: 71
  • Colossal reversible barocaloric effects in a plastic crystal mediated by lattice vibrations and ion diffusion
    M Zeng, C Escorihuela‐Sayalero, T Ikeshoji, S Takagi, S Kim, S Orimo, ...
    Advanced Science 11 (26), 2306488 , 2024
    2024
    Citations: 26
  • Landscape-Sketch-Step: An AI/ML-Based Metaheuristic for Surrogate Optimization Problems
    R Monteiro, K Sau
    arXiv preprint arXiv:2309.07936 , 2023
    2023
    Citations: 2
  • Explore the Ionic Conductivity Trends on B 12 H 12 Divalent Closo -Type Complex Hydride Electrolytes
    E Campos dos Santos, R Sato, K Kisu, K Sau, X Jia, F Yang, S Orimo, H Li
    Chemistry of Materials 35 (15), 5996-6004 , 2023
    2023
    Citations: 16
  • Materials Advances
    K Sau, S Orimo
    2023
  • Topological data analysis of ion migration mechanism
    R Sato, K Akagi, S Takagi, K Sau, K Kisu, H Li, S Orimo
    The Journal of Chemical Physics 158 (14) , 2023
    2023
    Citations: 11
  • The role of cation size in the ordered–disordered phase transition temperature and cation hopping mechanism based on LiCB 11 H 12
    K Sau, S Takagi, T Ikeshoji, K Kisu, R Sato, S Orimo
    Materials Advances 4 (10), 2269-2280 , 2023
    2023
    Citations: 3
  • Particle size and temperature effects on thermal conductivity of aqueous Ag nanofluids: modelling and simulations using classical molecular dynamics
    SP Shit, NK Ghosh, S Pal, K Sau
    The European Physical Journal D 76 (12), 238 , 2022
    2022
    Citations: 5
  • Enhanced thermophysical properties of water-based single and hybrid metallic nanofluids: insights from equilibrium molecular dynamics
    SP Shit, S Pal, NK Ghosh, K Sau
    Chemical Thermodynamics and Thermal Analysis 8, 100096 , 2022
    2022
    Citations: 13
  • Insights of cationic diffusion in nickel-based honeycomb layered tellurates using molecular dynamics simulation
    K Sau, T Ikeshoji
    Solid State Ionics 383 (1), 115982 , 2022
    2022
    Citations: 5
  • Ring mechanism of fast ion transport in : Insight from molecular dynamics simulation
    K Sau, T Ikeshoji
    Physical Review Materials 6 (4), 045406 , 2022
    2022
    Citations: 9
  • Fast divalent conduction in MB 12 H 12· 12H 2 O (M= Zn, Mg) complex hydrides: effects of rapid crystal water exchange and application for solid-state electrolytes
    K Kisu, A Dorai, S Kim, R Hamada, A Kumatani, Y Horiguchi, R Sato, ...
    Journal of Materials Chemistry A 10 (46), 24877-24887 , 2022
    2022
    Citations: 25
  • Thermophysical properties of graphene and hexagonal boron nitride nanofluids: a comparative study by molecular dynamics
    SP Shit, S Pal, NK Ghosh, K Sau
    Journal of Molecular Structure 1239, 130525 , 2021
    2021
    Citations: 29
  • Mixed alkali-ion transport and storage in atomic-disordered honeycomb layered NaKNi 2 TeO 6
    T Masese, Y Miyazaki, J Rizell, GM Kanyolo, CY Chen, H Ubukata, ...
    Nature communications 12 (1), 4660 , 2021
    2021
    Citations: 40
  • Colossal barocaloric effects in the complex hydride Li B H
    K Sau, T Ikeshoji, S Takagi, S Orimo, D Errandonea, D Chu, C Cazorla
    Scientific reports 11 (1), 1-9 , 2021
    2021
    Citations: 30
  • Comparative Molecular Dynamics Study of the Roles of Anion–Cation and Cation–Cation Correlation in Cation Diffusion in Li 2 B 12 H 12 and LiCB 11 H 12
    K Sau, T Ikeshoji, S Kim, S Takagi, S Orimo
    Chemistry of Materials 33 (7), 2357-2369 , 2021
    2021
    Citations: 36

MOST CITED SCHOLAR PUBLICATIONS

  • Unlocking the secrets of ideal fast ion conductors for all-solid-state batteries
    K Sau, S Takagi, T Ikeshoji, K Kisu, R Sato, EC dos Santos, H Li, ...
    https://www.nature.com/articles/s43246-024-00550-z.epdf?sharing_token … , 2024
    2024
    Citations: 71
  • Role of Ion–Ion Correlations on Fast Ion Transport: Molecular Dynamics Simulation of Na 2 Ni 2 TeO 6
    K Sau, PP Kumar
    The Journal of Physical Chemistry C 119 (32), 18030-18037 , 2015
    2015
    Citations: 47
  • Ion Transport in Na2M2TeO6: Insights from Molecular Dynamics Simulation
    K Sau, PK Padmanabhan
    The Journal of Physical Chemistry C , 2015
    2015
    Citations: 43
  • Mixed alkali-ion transport and storage in atomic-disordered honeycomb layered NaKNi 2 TeO 6
    T Masese, Y Miyazaki, J Rizell, GM Kanyolo, CY Chen, H Ubukata, ...
    Nature communications 12 (1), 4660 , 2021
    2021
    Citations: 40
  • Comparative Molecular Dynamics Study of the Roles of Anion–Cation and Cation–Cation Correlation in Cation Diffusion in Li 2 B 12 H 12 and LiCB 11 H 12
    K Sau, T Ikeshoji, S Kim, S Takagi, S Orimo
    Chemistry of Materials 33 (7), 2357-2369 , 2021
    2021
    Citations: 36
  • Colossal barocaloric effects in the complex hydride Li B H
    K Sau, T Ikeshoji, S Takagi, S Orimo, D Errandonea, D Chu, C Cazorla
    Scientific reports 11 (1), 1-9 , 2021
    2021
    Citations: 30
  • Thermophysical properties of graphene and hexagonal boron nitride nanofluids: a comparative study by molecular dynamics
    SP Shit, S Pal, NK Ghosh, K Sau
    Journal of Molecular Structure 1239, 130525 , 2021
    2021
    Citations: 29
  • Influence of ion–ion correlation on Na+ transport in Na2Ni2TeO6: molecular dynamics study
    K Sau
    Ionics 22 (12), 2379-2385 , 2016
    2016
    Citations: 28
  • Reorientational motion and Li+ -ion transport in Li2B12H12 system: Molecular dynamics study
    K Sau, T Ikeshoji, S Kim, S Takagi, K Akagi, S Orimo
    Phys. Rev. Materials 3 (7), 075402 , 2019
    2019
    Citations: 27
  • Colossal reversible barocaloric effects in a plastic crystal mediated by lattice vibrations and ion diffusion
    M Zeng, C Escorihuela‐Sayalero, T Ikeshoji, S Takagi, S Kim, S Orimo, ...
    Advanced Science 11 (26), 2306488 , 2024
    2024
    Citations: 26
  • Fast divalent conduction in MB 12 H 12· 12H 2 O (M= Zn, Mg) complex hydrides: effects of rapid crystal water exchange and application for solid-state electrolytes
    K Kisu, A Dorai, S Kim, R Hamada, A Kumatani, Y Horiguchi, R Sato, ...
    Journal of Materials Chemistry A 10 (46), 24877-24887 , 2022
    2022
    Citations: 25
  • Origin of Fast Ion Conduction in Na3PS4: Insight from Molecular Dynamics Study
    K Sau, T Ikeshoji
    The Journal of Physical Chemistry C , 2020
    2020
    Citations: 24
  • Role of Framework Flexibility in Ion Transport: A Molecular Dynamics Study of LiM 2 IV (PO 4 ) 3
    K Pramanik, K Sau, PP Kumar
    The Journal of Physical Chemistry C 124 (7), 4001-4009 , 2020
    2020
    Citations: 23
  • Explore the Ionic Conductivity Trends on B 12 H 12 Divalent Closo -Type Complex Hydride Electrolytes
    E Campos dos Santos, R Sato, K Kisu, K Sau, X Jia, F Yang, S Orimo, H Li
    Chemistry of Materials 35 (15), 5996-6004 , 2023
    2023
    Citations: 16
  • Enhanced thermophysical properties of water-based single and hybrid metallic nanofluids: insights from equilibrium molecular dynamics
    SP Shit, S Pal, NK Ghosh, K Sau
    Chemical Thermodynamics and Thermal Analysis 8, 100096 , 2022
    2022
    Citations: 13
  • Topological data analysis of ion migration mechanism
    R Sato, K Akagi, S Takagi, K Sau, K Kisu, H Li, S Orimo
    The Journal of Chemical Physics 158 (14) , 2023
    2023
    Citations: 11
  • Role of divalent cation (Ba) substitution in the Li+ ion conductor LiTi 2 (PO 4) 3: a molecular dynamics study
    K Sau, T Ikeshoji, S Roy
    Physical Chemistry Chemical Physics 22 (26), 14471-14479 , 2020
    2020
    Citations: 10
  • Ring mechanism of fast ion transport in : Insight from molecular dynamics simulation
    K Sau, T Ikeshoji
    Physical Review Materials 6 (4), 045406 , 2022
    2022
    Citations: 9
  • Particle size and temperature effects on thermal conductivity of aqueous Ag nanofluids: modelling and simulations using classical molecular dynamics
    SP Shit, NK Ghosh, S Pal, K Sau
    The European Physical Journal D 76 (12), 238 , 2022
    2022
    Citations: 5
  • Insights of cationic diffusion in nickel-based honeycomb layered tellurates using molecular dynamics simulation
    K Sau, T Ikeshoji
    Solid State Ionics 383 (1), 115982 , 2022
    2022
    Citations: 5