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«New in 2016: 1. In an effort to promote the publication of reliable molecular modeling and simulation data, the Journal of Chemical & Engineering ...»

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Tables or spectra are not acceptable. Color is encouraged and is free of charge. The author should submit a graphic in the actual size to be used for the TOC that will fit in an area that is 4 cm high and 8 cm wide. Larger images will be reduced to fit within those dimensions. Type size of labels, formulas, or numbers within the graphic must be legible. The graphic should be labeled “for Table of Contents use only” and contain the title and authors of the manuscript. This item should be appended as the last page of the manuscript.

Title Use a specific rather than a general title. The title should be as brief and informative as possible.

Authorship Use first name, second initial, and surname of each author and provide the e-mail addresses of all authors. The name(s) of the author(s) to whom inquiries about the paper should be addressed should be marked with an asterisk. Give the complete mailing address(es) of the place(s) where the work was conducted; include the fax number of the submitting author. If the current address is different, include it in a footnote on the title page. It is the responsibility of the submitting author to ensure that the manuscript and any revisions have the full approval of all co-authors.

Abstract The abstract will be used directly by Chemical Abstracts. It should have a maximum length of 200 words. The individual systems, properties, and range of conditions studied should be given.

Text All manuscripts must contain the following sections: Introduction, Experimental and/or Computational Methods, Results and Discussion, and Conclusions. Provide essential information in a concise fashion and avoid unnecessary duplication in text, tables, and graphs.

Symbols, Units, and Terminology SI units must be used throughout the manuscript, and authors must adhere to the IUPAC recommendations regarding symbols, units, and terminology. Details and examples can be found at http://physics.nist.gov/cuu/. For more information see Quantities, Units and Symbols in Physical Chemistry, 3rd ed., RSC Publishing: Cambridge, U.K., 2007, ISBN 0-85404-433-7 and Taylor, B. N. Guide to the Use of the International System of Units (SI), NIST Special Publication 811, NIST: Gaithersburg, MD, 1995.

In the text, tables, and figures, the relationship between the physical quantity, numerical value, and unit must follow the “calculus of quantities.” This means that the physical quantity = numerical value × unit, so physical quantity/unit = numerical value. Symbols should be italicized and units given in roman font. Examples: ln (p/kPa), T/K, 1010·D/m2·s−1. The center dot is the symbol for multiplication (times sign will be accepted). The format of T = (273.15 to 303.15) K instead of T = 273.15–303.15 K is preferred. Authors may use mole fraction or mass fraction to define the chemical purity of composition. Molality (with units of mol·kg−1) should be used for concentration of solutions. Molarity (with units of mol·m−3) is not an acceptable unit of concentration for JCED.

Symbols should be defined where they are first used in the text, equations, figures, and tables. As a result, there should be no need for a Nomenclature List or List of Symbols.

Reporting Uncertainty in Results The Journal is concerned with the reporting and interpretation of experimental and computational results. Such results are of little use unless they are accompanied by a meaningful statement of uncertainty. Specifically, the uncertainty of each measured variable must be given and combined in quadrature to give the uncertainty in the derived properties, which must be stated at a defined confidence interval. The number of significant digits must not exceed one more digit than specified by the estimated uncertainty. The uncertainties of all reported quantities must be included in the data tables. Sample tables can be found at http://trc.nist.gov/JCEDSupport.html and tables in all manuscripts should look exactly like the examples. The data a r e entered by NIST into their database, as part of our collaboration with TRC at NIST, so the data must be supplied in this fashion.

Help with how to determine uncertainties can be found in the Guide to the Expression of Uncertainty in Measurement, ISO, October, 1993. The recommendations in this publication have been succinctly presented in Chirico et al. J. Chem. Eng. Data 2003, 48, 1344–1359 and Guidelines for the Evaluation and Expression of Uncertainty in NIST Measurement Results, NIST Technical Note 1297; Taylor, B. N.; Kuyatt, C. E.; NIST: 1994 which can be found at the following website http://physics.nist.gov/cuu/.

Chemical Nomenclature The IUPAC systematic names for the chemical substances studied must be provided. Once the systematic name has been provided, it is acceptable to define either a common name or acronym and for this be used for the remainder of the text, tables, and figures. Assistance with the IUPAC nomenclature can be found at http://www.chem.qmul.ac.uk/iupac/.

Chemical Structures. If needed, structures should be produced with the use of a drawing program such as ChemDraw.

Description of Chemical Samples The origin, purification method, purity, and method of purity determination of all samples must be included and put in a table. The table should look exactly like the one found at http://trc.nist.gov/JCED-Support.html. This information is necessary for our collaboration with TRC at NIST so it must be supplied in this fashion.

NRM If 1H NMR data are used to quantify the purity of a chemical sample, authors should provide a copy of the NMR spectrum, including chemical shifts and peak integrals in the Supporting Information. For papers including five compounds or fewer, authors must provide spectra for all compounds. For papers including more than 5 compounds, authors must include representative NMR spectra for 5 compounds plus 10% of any compounds in excess. For example, if a paper reports 20 compounds, authors should submit 5 + 0.10(15) = 7 spectra. The 'Publishing Tools' page on the ACS Publications Web site has a link to additional guidance for reporting NMR data in research papers.

Equations Equations should be numbered consecutively, and subscripts and superscripts should be evident.

When a correlating equation is used to fit results, the units of the variables should be contained within the equation and the numerical values of the parameters should be given in a table of the coefficients for the equation. Designate equations by, for example, eq 1 or eqs 1 to 3.

Safety Authors are requested to call special attention, in both their manuscripts and their correspondence with the Editors, to safety considerations such as explosive tendencies, special precautionary handling procedures, and toxicity.

Acknowledgments Include only necessary credits in the Acknowledgment section at the end of the text.

Supporting Information Additional information that is not essential to the main body of the manuscript should be placed in a separate Supporting Information file and uploaded as Supporting Information for Publication. The Supporting Information file must begin with the manuscript title and authorship as it appears at the beginning of the main manuscript. The main manuscript should include tables showing all of the reported quantities with their uncertainties. However, exceptions can be made when there is an excessively large amount of reported data. In such cases, the tables of data and uncertainties can be placed in the Supporting Information. Other information that might be appropriate as Supporting Information would include long derivations, spectra, and analytical results regarding sample purity.

Literature Cited References to the literature should be listed on a separate sheet numbered in one consecutive series according to the order they appear in the text. If a reference is cited more than once in the text, use the same number each time. Do not use “Anonymous”. References should be cited in the text by numbers typed as unparenthesized superscripts, but these numbers should be enclosed in parentheses in the reference list following the text. Use Chemical Abstracts Service Source Index journal abbreviations and refer to The ACS Style Guide, 3rd ed., for style. Include the English titles for journal articles and original titles for books. Literature citations should be

arranged and punctuated as shown below for (1) journal articles and (2) books:

(1) Bennett, A.; Lamm, S.; Orbey, H.; Sandler, I. Vapor–Liquid Equilibria of Hydrocarbons and Fuel Oxygenates. 2. J. Chem. Eng. Data 1993, 38, 263–269.

(2) Bird, R. B.; Stewart, W. E.; Lightfoot, E. N. Transport Phenomena; Wiley: New York, 1960.

For work published online (ASAP) and work submitted or accepted for publication, the DOI

should be furnished in addition to the standard bibliographic information:

(3) Jensen, N. K.; Rufford, T. E.; Watson, G.; Zhang, D. K.; Chan, I.; May, E. F. J.

Chem. Eng. Data 2011, DOI: 10.1021/je200817w.

DOI is an accepted form of citation before and after the article appears in an issue.

There should be space between initials and only one reference per reference number. The authors are responsible for the accuracy of the references. Because subscribers to the Web edition are now able to click on the “CAS” tag following each reference to retrieve the corresponding CAS abstract, reference accuracy is crucial.

Funding Statement Include financial support in a note after Literature Cited. When submitting a manuscript to the Journal via ACS Paragon Plus, the submitting author is asked to identify the funding sources for the work presented in the manuscript. Identifying funding sources is optional during submission of an original manuscript. Funding source information is required when a revised manuscript is submitted. The submitting author is asked to select funding sources from the list of agencies included in the FundRef Registry http://www.crossref.org/fundref/.

Tables Properly formatted Tables are critical to our collaboration with the TRC at NIST. Tables must be exactly as shown in the examples at http://trc.nist.gov/JCED-Support.html. Tables should be numbered with Arabic numbers. The table title (caption) should indicate the contents of the table and appear immediately above the table; it should contain definitions of all symbols in the table and be sufficiently comprehensive to stand alone, independent of the text. The symbols for physical quantities used in the headings of columns or rows must be defined in the caption. The measured values or the averages of several measured values should be given. Tables of smoothed or derived values will not be published except in circumstances where the values are difficult to represent by an equation and the raw values are difficult to use (e.g., thermal functions calculated from heat capacity measurements). Uncertainties for all reported quantities must be provided either in the body of the table or as footnotes.

Figures Content and Format. Figures showing the trends of the data must be accompanied by Tables of the actual experimental values. Deviations of the measured values from either a smoothing equation or other correlations from the literature are preferred. These plots must also include values of the physical property published by other workers when available. Under specific circumstances, these rules may be relaxed, but that is solely at the discretion of the Editor.

Symbols and lines must be defined in the figure caption. Figure axis labels must obey the calculus of quantities and use symbols, not words, for physical quantities. Examples of acceptably formatted figures for various data types are available at http://trc.nist.gov/JCEDSupport.html. Illustrations and their captions may be embedded in the text or inserted at the end of the manuscript.

Quality. The quality of the graphics in the Journal depends on the quality of the originals provided by the author. The graphics files furnished by authors with Web submissions are used in the production of the Journal, and the figures cannot be modified or enhanced by the Journal production staff. Any flaws or non-uniform lines should be removed; if present, they will be reproduced in the published version. Images produced from continuous-tone graphics such as photographs should have high contrast.

Resolution. Digital graphics should have the following minimum resolution:

graphic type resolution black and white line art 1200 dpi grayscale art 600 dpi colorart 300dpi Size. Illustrations must fit a one- or two-column format on the journal page according to the

following size requirements:

width graphic size minimum maximum height — one-column 8.25 cm (3.25 in.) 24 cm (9.5 in.) two-column 10.5cm(4.13in.) 17.78cm(7in.) 24cm(9.5in.) For efficient use of journal space, single column illustrations are preferred. For best results, submit illustrations in the actual size at which they should appear in the journal. Lettering should be no smaller than 4.5 points in the final published format. Helvetica or Arial fonts work well for lettering. Lines should be no thinner than 0.5 point. If you submit artwork that must be reduced, use larger lettering and thicker lines so that, when reduced, the artwork meets the abovementioned parameters. Avoid using complex textures and shading to achieve a three-dimensional effect. To show a pattern, choose a simple cross-hatch design.

Color. The use of color in graphics is encouraged where it enhances the understanding of the science being displayed. Attractive figures that contain color may be selected for inclusion in the cover art collage. Please note that the color of symbols appearing in color figures cannot be reproduced within the figure captions.

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