lammps能量单位换算（转载）

转自：https://www.cnblogs.com/Simulation-Campus/p/8823291.html

 

1 electron-volt [eV] = 11604.5250061657 kelvin [K]

https://www.translatorscafe.com/unit-converter/en/energy/11-65/electron-volt-kelvin/

Constants and Conversion Units

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constant	value
h (Planck's constant)	6.6260755*10-34 J s
kB (Boltzman's constant)	1.380658*10-23 J K-1
NA (Avogadro's number)	6.0221367*1023 mol-1
c (speed of light)	2.99792458*1010 cm s-1
ao (Bohr radius)	5.29177249*10-11 m
e (charge of electron)	1.60217733*10-19 Coul

 

unit	conversion factor
1 Debye	3.336*10-30 Coul m
1 eV	1.60217733*10-19 J
1 Hartree	4.3597482*10-18 J
1 Hartree	627.509 kcal mol-1
1 Hartree	27.2116 eV
1 kcal mol-1	4.184 J mol-1
1 Electron volt	23.06035 kcal mol-1
1 Bohr	0.529177249 Angstroms
ZPVE (Hartree)	2.27817*10-6 * vib. wavenumber (cm-1)
vibrational temperatur Tv (K)	1.43877 * vib. wavenumber (cm-1)

 

1 unit =	hartree	kJ mol-1	kcal mol-1	eV	cm-1
hartree	1	2625.50	627.51	27.212	2.1947x105
kJ mol-1	3.8088x10-4	1	0.23901	1.0364x10-2	83.593
kcal mol-1	1.5936x10-3	4.1840	1	4.3363x10-2	349.75
eV	3.6749x10-2	96.485	23.061	1	8065.5
cm-1	4.5563x10-6	1.1963x10-2	2.8591x10-3	1.2398x10-4	1

如氩分子的能量参数 ε_ar=1.645*10^-21J；单位转化为K则为，11604.5250061657/1.60217733*10^-19(K/J)*1.645*10^-21J=119.8K

                                                                  单位转化为kcal mol^-1则为，1.645*10^-21J/个*6.022*10²³个/mol/4.184(cal/J)/1000=0.238 kcal/mol

                                                                  1 kcal/mol=119.8/0.238 K=503.23 K

 

表面能单位换算：

1ev = 23.0605 Kcal/mol = 1.602176634e-19 J = 1.602176634e-16 mJ 

1ev/A2 = 23.0605 ev/A2 = 16021.76634 mj/m2 

 

1Kcal/mol = 6.947695e-21 J = 6.947695e-18 mJ 

1Kcal/mol/A2 = 694.7695 mJ/m2，so  23.061  ev/A2 = 16021.7321 mJ/m2   （因为没有用十分精确的数值来计算，结果有点误差，影响不大）