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Sakti Lab
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A lab that designs materials for batteries, catalysts, and drugs using molecular simulation.
AboutAbout the lab
Designing better materials through computation
The Sakti Lab uses theoretical and computational methods to clarify, from the underlying mechanisms, how chemistry works in the world.
The lab simulates molecules and materials by combining a program it has developed, called CMMDE, with various computational methods.
Its current focuses are ion batteries, homogeneous and heterogeneous catalysts, drug discovery, cosmetics, and condensed-phase materials.
The lab is interested in how to design batteries, catalysts, drugs, and more that lead to a more sustainable and safer world.
Key terms
- Molecular simulation
- A method of reproducing the motion of molecules and the forces between them on a computer to study the behavior of matter
- Electrolyte
- A substance that carries ions inside a battery. Making it solid rather than liquid gives an all-solid-state battery.
- Polysulfide
- Ions in which sulfur atoms are linked in a chain. They move inside a lithium-sulfur battery and cause degradation.
NewsLab news
View More ↗ResearchResearch themes
The lab aims to design materials, including batteries, catalysts, and drugs, using theoretical and computational methods. Using programs developed in the lab, such as CMMDE, it investigates what happens at the molecular level.
*Illustrative imageAn in-house program for computation
CMMDE is a Python toolkit that covers running calculations as well as analyzing, visualizing, and post-processing the results. It supports freely available software and brings the computational workflow for designing molecules and materials into one place.
*Illustrative imageEco-friendly battery materials
Developing eco-friendly solid polymer electrolytes made from cellulose is at the center of the lab's battery research. Simulations examine how easily lithium ions move and how molecules interact with one another, aiming to improve energy storage performance and sustainability.
*Illustrative imageComputing the interfaces of all-solid-state batteries
The lab uses molecular dynamics simulations to study the ionic conductivity of all-solid-state lithium batteries and lithium-indium alloys. It pays particular attention to the interfacial reactions that occur between indium and the solid electrolyte.
*Illustrative imageChallenges of lithium-sulfur batteries
Lithium-sulfur batteries use sulfur in the positive electrode, which is expected to give a large capacity, and they are a light, inexpensive, next-generation energy storage technology. However, the movement of polysulfides during charging and discharging shortens their lifetime and reduces their capacity, and the lab is working to solve this problem.
MembersFaculty
The members of the Sakti Lab consist of faculty, researchers, and students in the doctoral, master's, and undergraduate programs.As of 2026
- Associate ProfessorAditya Wibawa Sakti
VoicesStudent voices
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “All-solid lithium-sulfur battery ( )” Oak Ridge National Laboratory / CC BY 2.0 (cropped)
- An in-house program for computation: “Code on computer monitor (Unsplash)” Markus Spiske markusspiske / CC0 (cropped)
- Eco-friendly battery materials: “Washi(Sugihara paper)” Tomomarusan / CC BY 2.5 (cropped)
- Computing the interfaces of all-solid-state batteries: “Indium element” W. Oelen / CC BY-SA 3.0 (cropped)
- Challenges of lithium-sulfur batteries: “Crystals growing from melted sulfur” AlexmarPhoto / CC BY 4.0 (cropped)
- Related lab (清野研究室): “Pentane space filling model 8273” Bin im Garten / CC BY-SA 3.0 (cropped)
- Related lab (井村研究室): “Front of 4th century CE Roman Lycurgus Cup, British Museum (1958,1202.1)” Chappsnet / CC BY 4.0 (cropped)
- Related lab (石井研究室): “John Piper glass panel, Stained Glass Museum, Ely” Ojwelch / CC0 (cropped)
- Related lab (山口研究室): “Chloro complexes of transition metals” Leiem / CC BY-SA 4.0 (cropped)
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