A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach
スポンサーリンク
概要
- 論文の詳細を見る
Initial processes of Li-ion transport at the electrolyte/cathode interface of a Li-ion battery were investigated using an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) simulator. This simulator was based on our in-house tight-binding quantum chemical (TB-QC) simulator and MD simulator. The parameterization for LiCoO2 crystal and ethylene carbonate (EC) molecule in UA-QCMD was first carried out to show the fine agreement of their electronic structures and interaction energies, with the values determined by first-principles calculations. Li-ion movements in the electrolyte and at the interface between the electrolyte and cathode were simulated. It was found that in the electrolyte, a solvation, that corresponds to the formation of bonds between the Li and surrounded EC molecules was formed. When the Li-ion was moved to the cathode surface, it was observed that the interaction energies of Li-EC molecules was decreased. In such a case, the Li-ion was bound to the oxygen atoms of the cathode.
- 2010-04-25
著者
-
Suzuki Yasuhiro
Department Of Breast And Endocrine Surgery Tokai University School Of Medicine
-
Ai Suzuki
New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
-
Hideyuki Tsuboi
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
-
Nozomu Hatakeyama
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
-
Akira Endou
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
-
Hiromitsu Takaba
Department of Chemical Engineering, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
-
Momoji Kubo
Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, 6-6-11-701 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
-
Akira Miyamoto
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
-
Hiromitsu Takaba
Department of Chemical Engineering, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
-
Nozomu Hatakeyama
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
-
Ogawa Tomaru
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
-
Miyano Masayuki
Department of Chemical Engineering, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
-
Akira Endou
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
-
Tomaru Ogawa
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
-
Ai Suzuki
New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8579, Japan
-
Momoji Kubo
Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
関連論文
- Perfusion Computed Tomography for the Indication of Percutaneous Transluminal Reconstruction for Acute Stroke
- Three-dimensional Computed Tomography Angiography of the Galenic System for the Occipital Transtentorial Approach
- Evaluation of Hyperacute Stroke Using Perfusion Computed Tomography
- Duplex Doppler Ultrasonography of Subclavian Steal Syndrome
- Adrenal Catecholamine Content in the Spontaneously Hypertensive Rats
- Enzyme Histochemical Studies on the Hypothalamus of Spontaneously Hypertensive Rates : With Special Reference to That of Rats Subjected to Various Endocrinc Interferences
- Pharmacodynamic Studies on the Cardiovascular System of Spontaneously Hypertensive Rats
- Vesicular acetylcholine transporter can be a morphological marker for the reinnervation to muscle of regenerating motor axons
- De novo Multiple Endocrine Neoplasia Type 2B with Noncardiogenic Pulmonary Edema as the Presenting Symptom
- Venous Infarction Resulting From Sacrifice of a Bridging Vein During Clipping of a Cerebral Aneurysm: Preoperative Evaluation Using Three-dimensional Computed Tomography Angiography : Case Report
- Transient Central Hypothyroidisim Due to Pituitary Suppression in a Premature Neonate Born to a Mother with Three-Year-Untreated Graves' Disease
- OE-094 Decreased Susceptibility to Release of TGF-β1 from Platelet and Microalbuminuria in TXA2 Receptor Deficient Mice with Diabetes Mellitus(Diabetes/Obesity/Metabolic syndrome(01)(H),Oral Presentation(English),The 72nd Annual Scientific Meeting of the
- Primary Small Cell Carcinoma of the Common Bile Duct, in Which Surgical Treatment was Performed After Neoadjuvant Chemotherapy : Report of a Case
- Two Cases of Ductal Adenoma of the Breast
- Clinicopathological correlation between expression of PTHrP receptor and various prognostic factors in breast cancer without axillary lymph node metastasis
- Compassionate Use of Humanized Anti-HER2/neu Protein, Trastuzumab for Metastatic Breast Cancer in Japan
- Clinical Development of Trastuzumab in Breast Cancer
- Comparative Efficacy of Positron Emission Tomography and ultrasonography in Preoperative Evaluation of Axillary Lymph Node Metastases in Breast Cancer
- Autografting with peripheral blood CD34-positive cells following high-dose chemotherapy against breast cancer
- Dose-Intensified Chemotherapy for Breast Cancer: Present and Future Prospects
- PEDUNCULATED GASTRIC SIGNET RING CELL CARCINOMA
- SUCCESSFUL MANAGEMENT OF METASTASIS-INDUCED PANCREATITIS BY ENDOSCOPIC PANCREATIC DUCT STENTING IN A CASE OF LARGE CELL LUNG CANCER
- Difficulty in differential diagnosis of atypical absence seizures and complex partial seizures in childhood
- Improved Constructions for Query-Efficient Locally Decodable Codes of Subexponential Length
- Novel Situations of Endothelial Injury in Stroke — Mechanisms of Stroke and Strategy of Drug Development: Intracranial Bleeding Associated With the Treatment of Ischemic Stroke: Thrombolytic Treatment of Ischemia-Affected Endothelial Cells With Tissue-Typ
- 1PC8 Effects of carnosine and anserine supplementation on muscle energy metabolism(The Proceeding of the 14th Annual Meeting of Japan Society of Exercise and Sports Physiology July 29-30, (Hiroshima))
- The role of trastuzumab in the management of HER2-positive matastatic breast cancer : an updated review
- Persistent Primitive Trigeminal Artery Imaged by Three-dimensional Computed Tomography Angiography : Two Cace Reports
- Zonisamide Monotherapy in Newly Diagnosed Infantile Spasms
- IL-1β production and gene expression by peptidoglycan from Lactobacillus casei in human dental pulp cells of deciduous teeth and permanent teeth
- IL-1β production by peptidoglycan from Lactobacillus casei in human dental pulp cells of deciduous teeth and permanent teeth
- Changes in the medium-range order during crystallization of aluminosilicate zeolites characterized by high-energy X-ray diffraction technique(Aqueous Solution Science for Ceramic Processing II)
- Semi-Supervised Learning to Classify Evaluative Expressions from Labeled and Unlabeled Texts(Knowledge, Information and Creativity Support System)
- Heterotopic Gastric Mucosa in the Gallbladder : Report of Two Cases
- Absence of the third molars in strain EL mice
- Quantum Chemistry Study of Surface Structure Effects on Secondary Electron Emission in MgO Protecting Layers for Plasma Displays
- A Case of Acute Renal Failure Caused by Cholesterol Embolization after Carotid Artery Stenting that was Improved by Peritoneal Dialysis
- Gradual Deterioration of Brainstem Cavernous Angioma Associated With Hemophilia
- Neuroradiological Features of Intraosseous Cavernous Hemangioma : Case Report
- Epilepsy in patients with congenital cytomegalovirus infection
- Inhibitory Effect of Tranilast on Hypertrophic Collagen Production in the Spontaneously Hypertensive Rat Heart
- STUDIES ON FACTORS INFLUENCING STABLE BUBBLE FORMATION FROM LUNG HOMOGENATE
- Partial Oxidation of Propane to Acrylic Acid over Reduced Heteropolymolybdate Catalysts
- Role of Tissue-Type Plasminogen Activator in Ischemic Stroke
- Alteration of immunohistochemical biomarkers between pre- and post-chemotherapy : hormone receptors, HER2 and Ki-67
- Experimental Model Evaluation of Filter Trapping After Embolectomy Using the Merci System : Supplemental Technique for Merci Retrieval Procedure
- Simulation of Endovascular Neurointervention Using Silicone Models : Imaging and Manipulation
- Development of Computational Method for Analysis of Carrier Transfer in Light-Emitting Polymers
- Novel Situations of Endothelial Injury in Stroke-Mechanisms of Stroke and Strategy of Drug Development : Intracranial Bleeding Associated With the Treatment of Ischemic Stroke : Thrombolytic Treatment of Ischemia-Affected Endothelial Cells With Tissue-Typ
- Evaluation of Merci Retriever by Experimental Modeling
- A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach
- Role of Tissue-Type Plasminogen Activator in Ischemic Stroke
- A Comparative Clinical Evaluation of the Assay of Serum Extracellular Domain of HER2 Protein Using a Chemiluminescent Immunoassay Method in Breast Cancer Patients with or without HER2 Protein Expression in Immunohistochemistry
- Peritonitis is still an important factor for withdrawal from peritoneal dialysis therapy in the Tokai area of Japan
- A rare case of acute kidney injury associated with autoimmune hemolytic anemia and thrombocytopenia after long-term usage of oxaliplatin
- A Comparative Clinical Evaluation of the Assay of Serum Extracellular Domain of HER2 Protein Using a Chemiluminescent Immunoassay Method in Breast Cancer Patients with or without HER2 Protein Expression in Immunohistochemistry
- Modeling of Dye-Sensitized Solar Cells Based on TiO2 Electrode Structure Model
- Diagnostic accuracy of blood and CSF lactate in identifying children with mitochondrial diseases affecting the central nervous system
- Effectiveness of Oral Iron Chelator Treatment with Deferasirox in an Aceruloplasminemia Patient with a Novel Ceruloplasmin Gene Mutation
- Factors Influencing Excess CO2 Output During and After Short Duration-Intensive Exercise: Focusing on Skeletal Muscle Characteristics
- Iron chelation therapy for a case of transfusion-independent MDS-RARS with significant iron overload
- Women prefer adjuvant endocrine therapy to chemotherapy for breast cancer treatment