{
  "id": "1311.6982",
  "version": "v5",
  "published": "2013-11-27T14:35:12.000Z",
  "updated": "2014-07-03T09:36:27.000Z",
  "title": "Chemical potential of liquids and mixtures via Adaptive Resolution Simulation",
  "authors": [
    "Animesh Agarwal",
    "Han Wang",
    "Christof Schütte",
    "Luigi Delle Site"
  ],
  "comment": "16 pages, 6 figures, 1 table",
  "categories": [
    "cond-mat.stat-mech",
    "physics.bio-ph",
    "physics.chem-ph",
    "physics.comp-ph"
  ],
  "abstract": "We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonical-like version (GC-AdResS) [Wang et al. Phys.Rev.X 3, 011018 (2013)], to calculate the excess chemical potential, $\\mu^{ex}$, of various liquids and mixtures. We compare our results with those obtained from full atomistic simulations using the technique of thermodynamic integration and show a satisfactory agreement. In GC-AdResS the procedure to calculate $\\mu^{ex}$ corresponds to the process of standard initial equilibration of the system; this implies that, independently of the specific aim of the study, $\\mu^{ex}$, for each molecular species, is automatically calculated every time a GC-AdResS simulation is performed.",
  "revisions": [
    {
      "version": "v5",
      "updated": "2014-07-03T09:36:27.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "adaptive resolution simulation",
      "chemical potential",
      "adaptive resolution approach adress",
      "standard initial equilibration",
      "full atomistic simulations"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "doi": "10.1063/1.4886807",
      "journal": "Journal of Chemical Physics",
      "year": 2014,
      "month": "Jul",
      "volume": 141,
      "number": 3,
      "pages": "034102"
    },
    "note": {
      "typesetting": "TeX",
      "pages": 16,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2014JChPh.141c4102A"
    }
  }
}