{
  "id": "1005.4481",
  "version": "v1",
  "published": "2010-05-25T04:32:58.000Z",
  "updated": "2010-05-25T04:32:58.000Z",
  "title": "Molecular Dynamics Simulations of Heat Conduction in Nanostructures: Effect of Heat Bath",
  "authors": [
    "Jie Chen",
    "Gang Zhang",
    "Baowen Li"
  ],
  "comment": "18 pages, 4 figures. This manuscript is accepted for publication in JPSJ",
  "journal": "J. Phys. Soc. Jpn., 79, 074604 (2010)",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "We investigate systematically the impacts of heat bath used in molecular dynamics simulations on heat conduction in nanostructures exemplified by Silicon Nanowires (SiNWs) and Silicon/Germanium nano junction. It is found that multiple layers of Nos\\'e-Hoover heat bath are required to reduce the temperature jump at the boundary, while only a single layer of Langevin heat bath is sufficient to generate a linear temperature profile with small boundary temperature jump. Moreover, an intermediate value of heat bath parameter is recommended for both Nos\\'e-Hoover and Langevin heat bath in order to achieve correct temperature profile and thermal conductivity in homogeneous materials. Furthermore, the thermal rectification ratio in Si/Ge thermal diode depends on the choice of Nos\\'e-Hoover heat bath parameter remarkably, which may lead to non-physical results. In contrast, Langevin heat bath is recommended because it can produce consistent results with experiment in large heat bath parameter range.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2010-05-25T04:32:58.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "molecular dynamics simulations",
      "heat conduction",
      "langevin heat bath",
      "nose-hoover heat bath",
      "heat bath parameter remarkably"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "doi": "10.1143/JPSJ.79.074604",
      "journal": "Journal of the Physical Society of Japan",
      "year": 2010,
      "month": "Jul",
      "volume": 79,
      "number": 7,
      "pages": 4604
    },
    "note": {
      "typesetting": "TeX",
      "pages": 18,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2010JPSJ...79g4604C"
    }
  }
}